Entering Link 1 = C:\G03W\l1.exe PID= 3948. 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 26-Feb-2009 ****************************************** %chk=C:\Documents and Settings\awc106\Desktop\ENDO_FINAL_MO.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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=1,18=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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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; ----------- Get New MOs ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 1 B5 2 A4 4 D3 0 H 4 B6 3 A5 1 D4 0 H 4 B7 3 A6 1 D5 0 C 2 B8 1 A7 4 D6 0 C 9 B9 2 A8 1 D7 0 H 3 B10 1 A9 2 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 2 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 2 B15 1 A14 4 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 C 10 B18 9 A17 2 D16 0 C 9 B19 2 A18 1 D17 0 O 19 B20 10 A19 9 D18 0 O 19 B21 10 A20 9 D19 0 O 20 B22 9 A21 2 D20 0 Variables: B1 1.55723 B2 2.55811 B3 1.55724 B4 1.08207 B5 1.0832 B6 1.08207 B7 1.08319 B8 1.48951 B9 1.31601 B10 1.08007 B11 1.08007 B12 1.55721 B13 1.08208 B14 1.0832 B15 1.55719 B16 1.08208 B17 1.0832 B18 1.48397 B19 1.48396 B20 1.39826 B21 1.18829 B22 1.18826 A1 75.22405 A2 35.03846 A3 109.53994 A4 108.59426 A5 109.53914 A6 108.59566 A7 106.46614 A8 116.25679 A9 146.64985 A10 111.67698 A11 88.16966 A12 109.54001 A13 108.59607 A14 107.00658 A15 109.5405 A16 108.59638 A17 109.36569 A18 134.38028 A19 105.30381 A20 131.84691 A21 131.85194 D1 179.99519 D2 121.46055 D3 -121.04952 D4 -121.45942 D5 121.0489 D6 -53.17562 D7 56.95657 D8 175.14302 D9 -177.12747 D10 -56.26124 D11 151.86763 D12 -90.6439 D13 60.37292 D14 178.16422 D15 60.67591 D16 -180. D17 -123.03409 D18 0. D19 -179.99615 D20 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5572 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5639 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0821 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4895 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5572 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4895 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5572 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.316 calculate D2E/DX2 analytically ! ! R15 R(9,20) 1.484 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.484 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5639 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0821 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0832 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3983 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.1883 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3983 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.1883 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.0926 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5399 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.5943 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.305 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.4604 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.7975 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.4661 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 111.677 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 107.0066 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 113.1423 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 106.4682 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 111.6804 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 106.4638 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.6811 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 107.0137 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 113.1361 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 106.4641 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 111.6819 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 110.093 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.3043 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.459 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.5391 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.5957 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.7986 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 116.2568 calculate D2E/DX2 analytically ! ! A26 A(2,9,20) 134.3803 calculate D2E/DX2 analytically ! ! A27 A(10,9,20) 109.3629 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 116.253 calculate D2E/DX2 analytically ! ! A29 A(3,10,19) 134.3813 calculate D2E/DX2 analytically ! ! A30 A(9,10,19) 109.3657 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.54 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.5961 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.0945 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.7953 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.3057 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.4581 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.0917 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5405 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.5964 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.3036 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.4627 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.7948 calculate D2E/DX2 analytically ! ! A43 A(10,19,21) 105.3038 calculate D2E/DX2 analytically ! ! A44 A(10,19,22) 131.8469 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 122.8493 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 105.3039 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 131.8519 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 122.8442 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 110.6637 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -53.1756 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -177.1275 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 60.3729 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 68.2849 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -55.6669 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -178.1665 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -174.2251 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 61.823 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,16) -60.6766 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.005 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.9971 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.9313 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.0082 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0062 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0654 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.9203 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0776 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.006 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 56.9566 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,20) -123.0341 calculate D2E/DX2 analytically ! ! D21 D(12,2,9,10) 179.9953 calculate D2E/DX2 analytically ! ! D22 D(12,2,9,20) 0.0047 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,10) -56.9603 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,20) 123.0491 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,13) -60.3772 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 178.1642 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,18) 60.6759 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,13) 53.17 calculate D2E/DX2 analytically ! ! D29 D(9,2,16,17) -68.2886 calculate D2E/DX2 analytically ! ! D30 D(9,2,16,18) 174.2231 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,13) 177.1253 calculate D2E/DX2 analytically ! ! D32 D(12,2,16,17) 55.6667 calculate D2E/DX2 analytically ! ! D33 D(12,2,16,18) -61.8216 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,1) 53.1866 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) -68.2729 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 174.2355 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 177.1317 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 55.6722 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -61.8195 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -60.3595 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 178.1811 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) 60.6894 calculate D2E/DX2 analytically ! ! D43 D(4,3,10,9) -56.9642 calculate D2E/DX2 analytically ! ! D44 D(4,3,10,19) 123.0411 calculate D2E/DX2 analytically ! ! D45 D(11,3,10,9) 179.9975 calculate D2E/DX2 analytically ! ! D46 D(11,3,10,19) 0.0027 calculate D2E/DX2 analytically ! ! D47 D(13,3,10,9) 56.9578 calculate D2E/DX2 analytically ! ! D48 D(13,3,10,19) -123.037 calculate D2E/DX2 analytically ! ! D49 D(4,3,13,14) -178.1817 calculate D2E/DX2 analytically ! ! D50 D(4,3,13,15) -60.6932 calculate D2E/DX2 analytically ! ! D51 D(4,3,13,16) 60.3556 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,14) 68.2725 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,15) -174.2391 calculate D2E/DX2 analytically ! ! D54 D(10,3,13,16) -53.1902 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,14) -55.6734 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,15) 61.8151 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,16) -177.136 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,3) 0.004 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,19) 180.0 calculate D2E/DX2 analytically ! ! D60 D(20,9,10,3) 179.9969 calculate D2E/DX2 analytically ! ! D61 D(20,9,10,19) -0.0071 calculate D2E/DX2 analytically ! ! D62 D(2,9,20,21) -179.9974 calculate D2E/DX2 analytically ! ! D63 D(2,9,20,23) 0.0 calculate D2E/DX2 analytically ! ! D64 D(10,9,20,21) 0.0115 calculate D2E/DX2 analytically ! ! D65 D(10,9,20,23) -179.9911 calculate D2E/DX2 analytically ! ! D66 D(3,10,19,21) 179.995 calculate D2E/DX2 analytically ! ! D67 D(3,10,19,22) -0.0011 calculate D2E/DX2 analytically ! ! D68 D(9,10,19,21) 0.0 calculate D2E/DX2 analytically ! ! D69 D(9,10,19,22) -179.9961 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,2) 0.0128 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,17) 121.0153 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,18) -119.916 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,2) -120.9922 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,17) 0.0103 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,18) 119.079 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,2) 119.9401 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,17) -119.0575 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,18) 0.0113 calculate D2E/DX2 analytically ! ! D79 D(10,19,21,20) 0.0076 calculate D2E/DX2 analytically ! ! D80 D(22,19,21,20) -179.9958 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,19) -0.0115 calculate D2E/DX2 analytically ! ! D82 D(23,20,21,19) 179.9908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.557231 3 6 0 2.473517 0.000000 0.652421 4 6 0 1.468682 -0.000075 -0.537247 5 1 0 -0.532265 -0.869822 -0.361914 6 1 0 -0.529482 0.879585 -0.345393 7 1 0 1.641726 -0.869995 -1.157068 8 1 0 1.650339 0.879422 -1.142876 9 6 0 0.856085 -1.143459 1.979430 10 6 0 2.091993 -1.143490 1.527298 11 1 0 3.496785 -0.050274 0.310445 12 1 0 -1.002433 -0.050248 1.956181 13 6 0 2.204956 1.294280 1.475592 14 1 0 2.905598 1.351920 2.298196 15 1 0 2.374204 2.151856 0.835881 16 6 0 0.736204 1.294375 2.012680 17 1 0 0.731536 1.352243 3.093198 18 1 0 0.194173 2.151871 1.632899 19 6 0 2.802766 -2.341893 2.037995 20 6 0 0.642622 -2.341934 2.828085 21 8 0 1.864032 -3.022710 2.819280 22 8 0 3.914630 -2.730829 1.881435 23 8 0 -0.307783 -2.731070 3.425811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557231 0.000000 3 C 2.558112 2.633812 0.000000 4 C 1.563861 2.558098 1.557242 0.000000 5 H 1.082072 2.173250 3.289406 2.188834 0.000000 6 H 1.083198 2.161943 3.284403 2.191636 1.749488 7 H 2.188826 3.289312 2.173250 1.082073 2.314845 8 H 2.191613 3.284445 2.161966 1.083190 2.904052 9 C 2.441008 1.489507 2.384227 2.831301 2.735742 10 C 2.831368 2.384303 1.489476 2.440955 3.245112 11 H 3.510899 3.712750 1.080071 2.198705 4.166170 12 H 2.198645 1.080073 3.712754 3.510856 2.503263 13 C 2.952011 2.558058 1.557208 2.503793 3.943622 14 H 3.943589 3.289258 2.173237 3.454325 4.881724 15 H 3.311499 3.284460 2.161945 2.708553 4.360369 16 C 2.503654 1.557189 2.558118 2.951991 3.454195 17 H 3.454212 2.173223 3.289445 3.943638 4.297972 18 H 2.708249 2.161938 3.284402 3.311311 3.692915 19 C 4.182509 3.683897 2.740928 3.727702 4.364515 20 C 3.727691 2.740928 3.683795 4.182360 3.704533 21 O 4.534284 3.768840 3.768756 4.534192 4.527379 22 O 5.130453 4.784022 3.323358 4.392004 5.317033 23 O 4.391999 3.323412 4.783938 5.130301 4.226286 6 7 8 9 10 6 H 0.000000 7 H 2.904133 0.000000 8 H 2.321120 1.749496 0.000000 9 C 3.378950 3.244940 3.804167 0.000000 10 C 3.804200 2.735573 3.378914 1.316014 0.000000 11 H 4.183968 2.503354 2.527022 3.309662 2.156222 12 H 2.526958 4.166039 4.183974 2.156325 3.309772 13 C 3.311361 3.454304 2.708521 2.831233 2.440934 14 H 4.360211 4.298038 3.693225 3.244848 2.735564 15 H 3.383116 3.693231 2.461412 3.804142 3.378906 16 C 2.708232 3.943573 3.311399 2.441007 2.831421 17 H 3.692896 4.881756 4.360285 2.735785 3.245238 18 H 2.460900 4.360161 3.382968 3.378966 3.804245 19 C 5.211750 3.704447 4.671499 2.286753 1.483974 20 C 4.671507 4.364202 5.211637 1.483955 2.286699 21 O 5.565247 4.527135 5.565158 2.291918 2.291866 22 O 6.143613 4.226263 5.225647 3.447324 2.442757 23 O 5.225702 5.316669 6.143517 2.442768 3.447273 11 12 13 14 15 11 H 0.000000 12 H 4.790763 0.000000 13 C 2.198685 3.510850 0.000000 14 H 2.503359 4.166024 1.082080 0.000000 15 H 2.526984 4.184018 1.083195 1.749469 0.000000 16 C 3.510911 2.198650 1.563872 2.188859 2.191614 17 H 4.166218 2.503285 2.188830 2.314860 2.904001 18 H 4.183967 2.526995 2.191679 2.904199 2.321158 19 C 2.952560 4.442732 3.727657 3.704395 4.671459 20 C 4.442574 2.952668 4.182365 4.364219 5.211660 21 O 4.218473 4.218659 4.534107 4.527006 5.565095 22 O 3.134961 5.600768 4.391947 4.226189 5.225582 23 O 5.600617 3.135149 5.130366 5.316780 6.143595 16 17 18 19 20 16 C 0.000000 17 H 1.082077 0.000000 18 H 1.083204 1.749467 0.000000 19 C 4.182555 4.364641 5.211792 0.000000 20 C 3.727786 3.704745 4.671601 2.300101 0.000000 21 O 4.534294 4.527448 5.565268 1.398263 1.398347 22 O 5.130486 5.317136 6.143641 1.188286 3.428327 23 O 4.392159 4.226613 5.225859 3.428266 1.188265 21 22 23 21 O 0.000000 22 O 2.273698 0.000000 23 O 2.273701 4.495984 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 -1.840328 0.781916 1.251814 2 6 0 -1.084327 1.316866 -0.000088 3 6 0 -1.084145 -1.316946 0.000054 4 6 0 -1.840158 -0.781945 1.251941 5 1 0 -1.366018 1.157539 2.148930 6 1 0 -2.855008 1.160447 1.230448 7 1 0 -1.365667 -1.157306 2.149072 8 1 0 -2.854760 -1.160673 1.230744 9 6 0 0.251543 0.658016 -0.000083 10 6 0 0.251642 -0.657998 0.000034 11 1 0 -1.025337 -2.395415 0.000109 12 1 0 -1.025726 2.395348 -0.000106 13 6 0 -1.840139 -0.782061 -1.251852 14 1 0 -1.365647 -1.157484 -2.148966 15 1 0 -2.854727 -1.160841 -1.230668 16 6 0 -1.840416 0.781811 -1.251840 17 1 0 -1.366213 1.157376 -2.149042 18 1 0 -2.855111 1.160317 -1.230452 19 6 0 1.651692 -1.149973 0.000022 20 6 0 1.651525 1.150128 -0.000010 21 8 0 2.446996 0.000084 -0.000112 22 8 0 2.106152 -2.247921 0.000042 23 8 0 2.105961 2.248063 0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2726579 0.7947611 0.6066234 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4017607791 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.714747488 A.U. after 15 cycles Convg = 0.6726D-08 -V/T = 2.0019 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. 69 vectors were produced by pass 4. 28 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 376 with in-core refinement. Isotropic polarizability for W= 0.000000 88.31 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 -- -20.53073 -20.49206 -20.49170 -11.36693 -11.36604 Alpha occ. eigenvalues -- -11.23069 -11.23064 -11.21403 -11.21296 -11.19401 Alpha occ. eigenvalues -- -11.19367 -11.19352 -11.19320 -1.51413 -1.45626 Alpha occ. eigenvalues -- -1.40292 -1.22071 -1.09894 -1.06560 -1.03234 Alpha occ. eigenvalues -- -0.93278 -0.89830 -0.86635 -0.84101 -0.80808 Alpha occ. eigenvalues -- -0.74588 -0.70130 -0.69245 -0.69185 -0.65692 Alpha occ. eigenvalues -- -0.64257 -0.64239 -0.61495 -0.60874 -0.57334 Alpha occ. eigenvalues -- -0.57200 -0.56029 -0.54928 -0.53404 -0.52861 Alpha occ. eigenvalues -- -0.49183 -0.49140 -0.47727 -0.45738 -0.45349 Alpha occ. eigenvalues -- -0.44170 -0.40031 Alpha virt. eigenvalues -- 0.04338 0.22202 0.22307 0.25204 0.26156 Alpha virt. eigenvalues -- 0.29763 0.30242 0.30264 0.32011 0.32254 Alpha virt. eigenvalues -- 0.33227 0.34614 0.34638 0.34844 0.36389 Alpha virt. eigenvalues -- 0.38261 0.40602 0.40696 0.41980 0.43050 Alpha virt. eigenvalues -- 0.47545 0.50650 0.52979 0.54738 0.59877 Alpha virt. eigenvalues -- 0.60692 0.69199 0.75707 0.83520 0.88027 Alpha virt. eigenvalues -- 0.93034 0.93783 0.96132 0.96450 0.97381 Alpha virt. eigenvalues -- 0.99361 0.99702 1.01679 1.02090 1.05160 Alpha virt. eigenvalues -- 1.06507 1.08146 1.08219 1.08710 1.11568 Alpha virt. eigenvalues -- 1.15041 1.17462 1.19864 1.20787 1.25390 Alpha virt. eigenvalues -- 1.26308 1.27317 1.27478 1.29138 1.29649 Alpha virt. eigenvalues -- 1.32662 1.33122 1.35483 1.36204 1.38012 Alpha virt. eigenvalues -- 1.41379 1.41784 1.43055 1.43480 1.51561 Alpha virt. eigenvalues -- 1.58012 1.77064 1.78322 1.79548 1.80407 Alpha virt. eigenvalues -- 1.81074 1.89230 1.93011 1.93228 1.96653 Alpha virt. eigenvalues -- 1.97979 1.98890 2.03605 2.08496 2.18990 Alpha virt. eigenvalues -- 2.19714 2.20026 2.40666 2.57437 2.74836 Alpha virt. eigenvalues -- 2.76303 3.28951 3.50698 3.84724 3.93423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466867 0.261026 -0.057961 0.235066 0.393254 0.393547 2 C 0.261026 5.801127 -0.084274 -0.057965 -0.041844 -0.044295 3 C -0.057961 -0.084274 5.801139 0.261034 0.002710 0.003188 4 C 0.235066 -0.057965 0.261034 5.466829 -0.039396 -0.040482 5 H 0.393254 -0.041844 0.002710 -0.039396 0.475404 -0.022174 6 H 0.393547 -0.044295 0.003188 -0.040482 -0.022174 0.481503 7 H -0.039399 0.002710 -0.041845 0.393252 -0.003869 0.001817 8 H -0.040483 0.003188 -0.044289 0.393547 0.001817 -0.003190 9 C -0.129066 0.103441 -0.061549 0.002148 -0.001463 0.006187 10 C 0.002149 -0.061515 0.103409 -0.129085 0.000862 -0.000300 11 H 0.002288 -0.000284 0.417859 -0.027010 -0.000038 -0.000040 12 H -0.027018 0.417857 -0.000284 0.002289 -0.001419 -0.001779 13 C 0.004894 -0.057970 0.261032 -0.105886 -0.000179 0.000372 14 H -0.000179 0.002709 -0.041847 0.003539 0.000001 0.000000 15 H 0.000372 0.003189 -0.044291 -0.001336 0.000000 -0.000168 16 C -0.105936 0.261005 -0.057961 0.004894 0.003540 -0.001339 17 H 0.003540 -0.041845 0.002710 -0.000179 -0.000048 0.000002 18 H -0.001340 -0.044295 0.003187 0.000372 0.000002 0.002047 19 C 0.000034 0.003942 -0.017541 -0.000462 -0.000004 0.000000 20 C -0.000462 -0.017541 0.003943 0.000034 0.000118 0.000004 21 O -0.000023 0.001234 0.001235 -0.000023 -0.000001 0.000000 22 O 0.000000 -0.000009 -0.002127 -0.000009 0.000000 0.000000 23 O -0.000009 -0.002126 -0.000009 0.000000 0.000003 0.000000 7 8 9 10 11 12 1 C -0.039399 -0.040483 -0.129066 0.002149 0.002288 -0.027018 2 C 0.002710 0.003188 0.103441 -0.061515 -0.000284 0.417857 3 C -0.041845 -0.044289 -0.061549 0.103409 0.417859 -0.000284 4 C 0.393252 0.393547 0.002148 -0.129085 -0.027010 0.002289 5 H -0.003869 0.001817 -0.001463 0.000862 -0.000038 -0.001419 6 H 0.001817 -0.003190 0.006187 -0.000300 -0.000040 -0.001779 7 H 0.475406 -0.022172 0.000863 -0.001466 -0.001418 -0.000038 8 H -0.022172 0.481491 -0.000300 0.006186 -0.001780 -0.000040 9 C 0.000863 -0.000300 6.401332 0.079449 0.003235 -0.047564 10 C -0.001466 0.006186 0.079449 6.401418 -0.047585 0.003232 11 H -0.001418 -0.001780 0.003235 -0.047585 0.424047 0.000007 12 H -0.000038 -0.000040 -0.047564 0.003232 0.000007 0.424047 13 C 0.003539 -0.001336 0.002147 -0.129094 -0.027012 0.002289 14 H -0.000048 0.000002 0.000863 -0.001467 -0.001417 -0.000038 15 H 0.000002 0.002045 -0.000300 0.006187 -0.001780 -0.000040 16 C -0.000179 0.000372 -0.129064 0.002157 0.002288 -0.027015 17 H 0.000001 0.000000 -0.001464 0.000862 -0.000038 -0.001419 18 H 0.000000 -0.000168 0.006186 -0.000301 -0.000040 -0.001779 19 C 0.000118 0.000004 -0.030573 0.065682 -0.001207 -0.000059 20 C -0.000004 0.000000 0.065656 -0.030588 -0.000059 -0.001206 21 O -0.000001 0.000000 -0.115621 -0.115614 0.000008 0.000008 22 O 0.000003 0.000000 0.004299 -0.095732 0.001035 0.000000 23 O 0.000000 0.000000 -0.095729 0.004299 0.000000 0.001034 13 14 15 16 17 18 1 C 0.004894 -0.000179 0.000372 -0.105936 0.003540 -0.001340 2 C -0.057970 0.002709 0.003189 0.261005 -0.041845 -0.044295 3 C 0.261032 -0.041847 -0.044291 -0.057961 0.002710 0.003187 4 C -0.105886 0.003539 -0.001336 0.004894 -0.000179 0.000372 5 H -0.000179 0.000001 0.000000 0.003540 -0.000048 0.000002 6 H 0.000372 0.000000 -0.000168 -0.001339 0.000002 0.002047 7 H 0.003539 -0.000048 0.000002 -0.000179 0.000001 0.000000 8 H -0.001336 0.000002 0.002045 0.000372 0.000000 -0.000168 9 C 0.002147 0.000863 -0.000300 -0.129064 -0.001464 0.006186 10 C -0.129094 -0.001467 0.006187 0.002157 0.000862 -0.000301 11 H -0.027012 -0.001417 -0.001780 0.002288 -0.000038 -0.000040 12 H 0.002289 -0.000038 -0.000040 -0.027015 -0.001419 -0.001779 13 C 5.466830 0.393253 0.393544 0.235077 -0.039397 -0.040477 14 H 0.393253 0.475408 -0.022176 -0.039395 -0.003869 0.001817 15 H 0.393544 -0.022176 0.481500 -0.040483 0.001817 -0.003190 16 C 0.235077 -0.039395 -0.040483 5.466848 0.393253 0.393552 17 H -0.039397 -0.003869 0.001817 0.393253 0.475409 -0.022178 18 H -0.040477 0.001817 -0.003190 0.393552 -0.022178 0.481500 19 C -0.000462 0.000118 0.000004 0.000034 -0.000004 0.000000 20 C 0.000034 -0.000004 0.000000 -0.000462 0.000118 0.000004 21 O -0.000023 -0.000001 0.000000 -0.000023 -0.000001 0.000000 22 O -0.000009 0.000003 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 -0.000009 0.000003 0.000000 19 20 21 22 23 1 C 0.000034 -0.000462 -0.000023 0.000000 -0.000009 2 C 0.003942 -0.017541 0.001234 -0.000009 -0.002126 3 C -0.017541 0.003943 0.001235 -0.002127 -0.000009 4 C -0.000462 0.000034 -0.000023 -0.000009 0.000000 5 H -0.000004 0.000118 -0.000001 0.000000 0.000003 6 H 0.000000 0.000004 0.000000 0.000000 0.000000 7 H 0.000118 -0.000004 -0.000001 0.000003 0.000000 8 H 0.000004 0.000000 0.000000 0.000000 0.000000 9 C -0.030573 0.065656 -0.115621 0.004299 -0.095729 10 C 0.065682 -0.030588 -0.115614 -0.095732 0.004299 11 H -0.001207 -0.000059 0.000008 0.001035 0.000000 12 H -0.000059 -0.001206 0.000008 0.000000 0.001034 13 C -0.000462 0.000034 -0.000023 -0.000009 0.000000 14 H 0.000118 -0.000004 -0.000001 0.000003 0.000000 15 H 0.000004 0.000000 0.000000 0.000000 0.000000 16 C 0.000034 -0.000462 -0.000023 0.000000 -0.000009 17 H -0.000004 0.000118 -0.000001 0.000000 0.000003 18 H 0.000000 0.000004 0.000000 0.000000 0.000000 19 C 4.336307 -0.092829 0.212100 0.590611 -0.000852 20 C -0.092829 4.336373 0.212122 -0.000852 0.590628 21 O 0.212100 0.212122 8.611139 -0.044439 -0.044440 22 O 0.590611 -0.000852 -0.044439 8.105098 -0.000001 23 O -0.000852 0.590628 -0.044440 -0.000001 8.105057 Mulliken atomic charges: 1 1 C -0.361161 2 C -0.407465 3 C -0.407469 4 C -0.361169 5 H 0.232724 6 H 0.225099 7 H 0.232728 8 H 0.225105 9 C -0.063111 10 C -0.063144 11 H 0.258942 12 H 0.258937 13 C -0.361167 14 H 0.232727 15 H 0.225103 16 C -0.361154 17 H 0.232726 18 H 0.225098 19 C 0.935038 20 C 0.934971 21 O -0.717639 22 O -0.557871 23 O -0.557848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096663 2 C -0.148528 3 C -0.148527 4 C 0.096663 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063111 10 C -0.063144 11 H 0.000000 12 H 0.000000 13 C 0.096663 14 H 0.000000 15 H 0.000000 16 C 0.096670 17 H 0.000000 18 H 0.000000 19 C 0.935038 20 C 0.934971 21 O -0.717639 22 O -0.557871 23 O -0.557848 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.061103 2 C 0.067983 3 C 0.067968 4 C 0.061103 5 H -0.013755 6 H -0.014334 7 H -0.013749 8 H -0.014329 9 C -0.158260 10 C -0.158146 11 H 0.003859 12 H 0.003855 13 C 0.061108 14 H -0.013753 15 H -0.014334 16 C 0.061115 17 H -0.013755 18 H -0.014335 19 C 1.227819 20 C 1.227865 21 O -0.915057 22 O -0.749986 23 O -0.749987 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033014 2 C 0.071839 3 C 0.071827 4 C 0.033025 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.158260 10 C -0.158146 11 H 0.000000 12 H 0.000000 13 C 0.033022 14 H 0.000000 15 H 0.000000 16 C 0.033026 17 H 0.000000 18 H 0.000000 19 C 1.227819 20 C 1.227865 21 O -0.915057 22 O -0.749986 23 O -0.749987 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2010.5270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5199 Y= 0.0001 Z= 0.0001 Tot= 6.5199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3711 YY= -86.1518 ZZ= -72.9689 XY= 0.0001 XZ= 0.0004 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2072 YY= -3.9879 ZZ= 9.1950 XY= 0.0001 XZ= 0.0004 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4788 YYY= -0.0005 ZZZ= 0.0000 XYY= -29.8078 XXY= 0.0031 XXZ= 0.0005 XZZ= 10.1562 YZZ= 0.0004 YYZ= -0.0017 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1483.6872 YYYY= -861.5422 ZZZZ= -360.7765 XXXY= 0.0057 XXXZ= 0.0029 YYYX= -0.0013 YYYZ= -0.0014 ZZZX= 0.0015 ZZZY= 0.0003 XXYY= -432.4567 XXZZ= -291.1008 YYZZ= -186.2694 XXYZ= -0.0018 YYXZ= -0.0029 ZZXY= -0.0003 N-N= 8.164017607791D+02 E-N=-3.049631957447D+03 KE= 6.045501249414D+02 Exact polarizability: 89.682 -0.002 108.525 0.000 -0.001 66.710 Approx polarizability: 78.608 -0.002 110.638 0.000 -0.001 60.275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006921 -0.000009759 0.000007065 2 6 -0.000018538 -0.000002820 -0.000012158 3 6 0.000011763 -0.000009055 -0.000013311 4 6 0.000002715 0.000004408 0.000014051 5 1 -0.000003157 -0.000002676 -0.000004514 6 1 -0.000001543 -0.000003183 -0.000000356 7 1 0.000002445 0.000000637 -0.000005223 8 1 0.000004504 0.000000732 -0.000005350 9 6 -0.000027237 -0.000007567 -0.000003841 10 6 0.000006378 0.000012564 -0.000000025 11 1 0.000000158 0.000007195 -0.000004011 12 1 0.000003650 -0.000005688 0.000005763 13 6 -0.000002899 0.000015560 -0.000005377 14 1 -0.000002151 -0.000000744 -0.000000147 15 1 0.000003960 0.000000924 -0.000002433 16 6 0.000015861 -0.000003302 0.000018589 17 1 0.000000952 0.000001438 0.000003198 18 1 0.000004654 -0.000005408 -0.000001406 19 6 0.000042989 0.000007858 -0.000008917 20 6 0.000003703 -0.000008601 0.000024740 21 8 -0.000025367 0.000003765 -0.000009529 22 8 -0.000017501 0.000003502 0.000000629 23 8 -0.000012259 0.000000219 0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042989 RMS 0.000010427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023503 RMS 0.000005442 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 --- 0.00154 0.00455 0.00629 0.01514 0.01519 Eigenvalues --- 0.02151 0.02305 0.02402 0.03152 0.03258 Eigenvalues --- 0.04587 0.04668 0.04688 0.04767 0.04940 Eigenvalues --- 0.05013 0.05022 0.05592 0.05841 0.06953 Eigenvalues --- 0.07718 0.07782 0.08286 0.08295 0.09023 Eigenvalues --- 0.09097 0.09321 0.09766 0.11232 0.11324 Eigenvalues --- 0.11546 0.12334 0.14673 0.16071 0.21598 Eigenvalues --- 0.22316 0.23133 0.24099 0.24584 0.25377 Eigenvalues --- 0.25618 0.26485 0.27647 0.28026 0.29349 Eigenvalues --- 0.30203 0.33847 0.35283 0.36472 0.36795 Eigenvalues --- 0.36971 0.37119 0.37368 0.37758 0.37787 Eigenvalues --- 0.37838 0.38070 0.38087 0.38313 0.38532 Eigenvalues --- 0.59807 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00126 0.00001 0.00037 -0.00039 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00126 0.00125 0.00000 0.00000 R11 R12 R13 R14 R15 1 -0.00125 -0.00037 0.00039 0.00000 0.00000 R16 R17 R18 R19 R20 1 0.00000 0.00037 -0.00039 -0.00001 -0.00037 R21 R22 R23 R24 R25 1 0.00039 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 1 -0.00720 -0.00948 0.01415 -0.00177 0.00299 A6 A7 A8 A9 A10 1 0.00165 -0.02269 0.00191 0.00000 0.00000 A11 A12 A13 A14 A15 1 0.02269 -0.00190 0.02268 -0.00191 0.00000 A16 A17 A18 A19 A20 1 0.00000 -0.02268 0.00191 0.00721 0.00177 A21 A22 A23 A24 A25 1 -0.00299 0.00947 -0.01415 -0.00165 0.00000 A26 A27 A28 A29 A30 1 0.00000 0.00000 0.00000 0.00000 0.00000 A31 A32 A33 A34 A35 1 -0.00947 0.01415 -0.00721 0.00165 -0.00177 A36 A37 A38 A39 A40 1 0.00299 0.00720 0.00948 -0.01415 0.00177 A41 A42 A43 A44 A45 1 -0.00299 -0.00165 0.00000 0.00000 0.00000 A46 A47 A48 A49 D1 1 0.00000 0.00000 0.00000 0.00000 -0.11023 D2 D3 D4 D5 D6 1 -0.09603 -0.09484 -0.12316 -0.10896 -0.10778 D7 D8 D9 D10 D11 1 -0.11839 -0.10419 -0.10300 0.15523 0.17290 D12 D13 D14 D15 D16 1 0.17010 0.17290 0.19058 0.18777 0.17010 D17 D18 D19 D20 D21 1 0.18777 0.18497 -0.00353 0.03415 -0.01707 D22 D23 D24 D25 D26 1 0.02062 -0.00353 0.03415 -0.09483 -0.10776 D27 D28 D29 D30 D31 1 -0.10299 -0.11022 -0.12316 -0.11839 -0.09602 D32 D33 D34 D35 D36 1 -0.10895 -0.10418 -0.11021 -0.12315 -0.11837 D37 D38 D39 D40 D41 1 -0.09602 -0.10896 -0.10418 -0.09483 -0.10777 D42 D43 D44 D45 D46 1 -0.10299 -0.00356 0.03412 -0.01707 0.02060 D47 D48 D49 D50 D51 1 -0.00356 0.03411 -0.10777 -0.10299 -0.09483 D52 D53 D54 D55 D56 1 -0.12314 -0.11836 -0.11020 -0.10896 -0.10418 D57 D58 D59 D60 D61 1 -0.09602 0.04853 0.01999 0.01998 -0.00856 D62 D63 D64 D65 D66 1 -0.02886 -0.02930 0.00697 0.00652 -0.02884 D67 D68 D69 D70 D71 1 -0.02929 0.00697 0.00653 0.15522 0.17289 D72 D73 D74 D75 D76 1 0.17009 0.17290 0.19057 0.18777 0.17009 D77 D78 D79 D80 D81 1 0.18776 0.18496 -0.00240 -0.00200 -0.00239 D82 1 -0.00200 RFO step: Lambda0=1.540868569D-03 Lambda=-2.84612705D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.02473912 RMS(Int)= 0.00036508 Iteration 2 RMS(Cart)= 0.00043647 RMS(Int)= 0.00008203 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94274 0.00000 0.00000 -0.00038 -0.00038 2.94236 R2 2.95527 0.00001 0.00000 0.00000 -0.00001 2.95526 R3 2.04482 0.00001 0.00000 0.00011 0.00011 2.04493 R4 2.04695 0.00000 0.00000 -0.00012 -0.00012 2.04683 R5 2.81476 -0.00002 0.00000 0.00000 0.00001 2.81477 R6 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R7 2.94266 0.00002 0.00000 0.00038 0.00037 2.94303 R8 2.94276 -0.00001 0.00000 0.00038 0.00037 2.94313 R9 2.81470 0.00000 0.00000 0.00000 0.00001 2.81472 R10 2.04104 0.00000 0.00000 0.00000 0.00000 2.04104 R11 2.94270 0.00001 0.00000 -0.00037 -0.00038 2.94232 R12 2.04482 0.00000 0.00000 -0.00011 -0.00011 2.04471 R13 2.04693 0.00000 0.00000 0.00012 0.00012 2.04705 R14 2.48691 0.00002 0.00000 0.00000 0.00001 2.48692 R15 2.80427 0.00001 0.00000 0.00000 -0.00001 2.80426 R16 2.80430 0.00000 0.00000 0.00000 -0.00001 2.80430 R17 2.04484 0.00000 0.00000 0.00011 0.00011 2.04495 R18 2.04694 0.00000 0.00000 -0.00012 -0.00012 2.04683 R19 2.95529 0.00000 0.00000 0.00000 -0.00002 2.95527 R20 2.04483 0.00000 0.00000 -0.00011 -0.00011 2.04472 R21 2.04696 -0.00001 0.00000 0.00012 0.00012 2.04708 R22 2.64233 0.00002 0.00000 0.00000 0.00002 2.64235 R23 2.24554 -0.00002 0.00000 0.00000 0.00000 2.24553 R24 2.64249 -0.00001 0.00000 0.00000 0.00002 2.64251 R25 2.24550 0.00001 0.00000 0.00000 0.00000 2.24550 A1 1.92148 0.00000 0.00000 -0.00216 -0.00255 1.91893 A2 1.91183 0.00000 0.00000 -0.00284 -0.00273 1.90910 A3 1.89533 0.00000 0.00000 0.00424 0.00437 1.89969 A4 1.92519 0.00000 0.00000 -0.00053 -0.00041 1.92477 A5 1.92790 0.00000 0.00000 0.00090 0.00099 1.92889 A6 1.88142 0.00000 0.00000 0.00049 0.00044 1.88186 A7 1.85818 0.00000 0.00000 -0.00681 -0.00684 1.85134 A8 1.94913 0.00000 0.00000 0.00057 0.00063 1.94976 A9 1.86762 0.00000 0.00000 0.00000 -0.00009 1.86753 A10 1.97471 -0.00001 0.00000 0.00000 0.00000 1.97471 A11 1.85822 0.00000 0.00000 0.00681 0.00677 1.86499 A12 1.94919 0.00000 0.00000 -0.00057 -0.00051 1.94868 A13 1.85814 -0.00001 0.00000 0.00680 0.00677 1.86491 A14 1.94920 0.00000 0.00000 -0.00057 -0.00051 1.94869 A15 1.86774 0.00000 0.00000 0.00000 -0.00009 1.86765 A16 1.97460 0.00001 0.00000 0.00000 0.00000 1.97460 A17 1.85815 0.00000 0.00000 -0.00680 -0.00684 1.85131 A18 1.94922 0.00000 0.00000 0.00057 0.00063 1.94985 A19 1.92148 0.00000 0.00000 0.00216 0.00178 1.92326 A20 1.92517 0.00000 0.00000 0.00053 0.00066 1.92583 A21 1.92787 0.00000 0.00000 -0.00090 -0.00081 1.92706 A22 1.91182 0.00000 0.00000 0.00284 0.00296 1.91477 A23 1.89535 0.00000 0.00000 -0.00425 -0.00413 1.89122 A24 1.88144 0.00000 0.00000 -0.00049 -0.00055 1.88089 A25 2.02906 -0.00001 0.00000 0.00000 -0.00013 2.02894 A26 2.34538 -0.00001 0.00000 0.00000 0.00008 2.34546 A27 1.90874 0.00001 0.00000 0.00000 0.00001 1.90875 A28 2.02900 0.00001 0.00000 0.00000 -0.00013 2.02887 A29 2.34540 0.00000 0.00000 0.00000 0.00008 2.34547 A30 1.90879 -0.00001 0.00000 0.00000 0.00001 1.90880 A31 1.91183 0.00000 0.00000 -0.00284 -0.00273 1.90910 A32 1.89536 0.00000 0.00000 0.00425 0.00437 1.89973 A33 1.92151 0.00000 0.00000 -0.00216 -0.00255 1.91896 A34 1.88138 0.00000 0.00000 0.00049 0.00044 1.88182 A35 1.92520 0.00000 0.00000 -0.00053 -0.00041 1.92479 A36 1.92786 0.00000 0.00000 0.00090 0.00099 1.92885 A37 1.92146 0.00001 0.00000 0.00216 0.00178 1.92324 A38 1.91184 0.00000 0.00000 0.00284 0.00296 1.91480 A39 1.89536 0.00000 0.00000 -0.00424 -0.00413 1.89123 A40 1.92516 0.00000 0.00000 0.00053 0.00065 1.92582 A41 1.92794 -0.00001 0.00000 -0.00090 -0.00081 1.92713 A42 1.88137 0.00000 0.00000 -0.00049 -0.00055 1.88082 A43 1.83790 -0.00001 0.00000 0.00000 -0.00001 1.83789 A44 2.30116 0.00001 0.00000 0.00000 0.00001 2.30117 A45 2.14412 0.00000 0.00000 0.00000 0.00001 2.14413 A46 1.83790 -0.00001 0.00000 0.00000 -0.00001 1.83789 A47 2.30125 0.00000 0.00000 0.00000 0.00001 2.30126 A48 2.14404 0.00001 0.00000 0.00000 0.00001 2.14404 A49 1.93145 0.00002 0.00000 0.00000 0.00001 1.93146 D1 -0.92809 -0.00001 0.00000 -0.03307 -0.03305 -0.96114 D2 -3.09146 0.00000 0.00000 -0.02881 -0.02883 -3.12029 D3 1.05371 -0.00001 0.00000 -0.02845 -0.02853 1.02517 D4 1.19180 0.00000 0.00000 -0.03695 -0.03694 1.15486 D5 -0.97157 0.00000 0.00000 -0.03269 -0.03272 -1.00429 D6 -3.10959 0.00000 0.00000 -0.03233 -0.03242 3.14117 D7 -3.04080 0.00000 0.00000 -0.03552 -0.03545 -3.07625 D8 1.07902 0.00000 0.00000 -0.03126 -0.03123 1.04778 D9 -1.05901 -0.00001 0.00000 -0.03090 -0.03093 -1.08994 D10 -0.00009 0.00000 0.00000 0.04657 0.04656 0.04648 D11 2.11180 0.00000 0.00000 0.05187 0.05185 2.16365 D12 -2.09320 0.00000 0.00000 0.05103 0.05107 -2.04212 D13 -2.11199 0.00000 0.00000 0.05187 0.05189 -2.06010 D14 -0.00011 0.00000 0.00000 0.05717 0.05718 0.05707 D15 2.07808 0.00000 0.00000 0.05633 0.05640 2.13448 D16 2.09300 0.00000 0.00000 0.05103 0.05098 2.14399 D17 -2.07830 0.00000 0.00000 0.05633 0.05627 -2.02203 D18 -0.00011 0.00000 0.00000 0.05549 0.05549 0.05539 D19 0.99408 0.00000 0.00000 -0.00106 -0.00114 0.99294 D20 -2.14735 0.00000 0.00000 0.01024 0.01016 -2.13719 D21 3.14151 0.00000 0.00000 -0.00512 -0.00512 3.13639 D22 0.00008 0.00000 0.00000 0.00618 0.00619 0.00627 D23 -0.99414 0.00000 0.00000 -0.00106 -0.00098 -0.99512 D24 2.14761 0.00000 0.00000 0.01025 0.01033 2.15794 D25 -1.05378 0.00001 0.00000 -0.02845 -0.02836 -1.08214 D26 3.10955 0.00000 0.00000 -0.03233 -0.03224 3.07731 D27 1.05899 0.00000 0.00000 -0.03090 -0.03087 1.02813 D28 0.92799 0.00001 0.00000 -0.03307 -0.03308 0.89491 D29 -1.19186 0.00000 0.00000 -0.03695 -0.03696 -1.22882 D30 3.04077 0.00000 0.00000 -0.03552 -0.03558 3.00518 D31 3.09142 0.00000 0.00000 -0.02881 -0.02878 3.06264 D32 0.97157 0.00000 0.00000 -0.03269 -0.03266 0.93891 D33 -1.07899 0.00000 0.00000 -0.03126 -0.03128 -1.11027 D34 0.92828 0.00000 0.00000 -0.03306 -0.03308 0.89520 D35 -1.19159 -0.00001 0.00000 -0.03695 -0.03696 -1.22854 D36 3.04098 0.00000 0.00000 -0.03551 -0.03558 3.00540 D37 3.09153 0.00000 0.00000 -0.02881 -0.02878 3.06275 D38 0.97166 0.00000 0.00000 -0.03269 -0.03266 0.93900 D39 -1.07895 0.00000 0.00000 -0.03126 -0.03128 -1.11023 D40 -1.05347 0.00000 0.00000 -0.02845 -0.02836 -1.08184 D41 3.10985 0.00000 0.00000 -0.03233 -0.03225 3.07760 D42 1.05923 0.00000 0.00000 -0.03090 -0.03087 1.02836 D43 -0.99421 0.00000 0.00000 -0.00107 -0.00099 -0.99520 D44 2.14747 0.00000 0.00000 0.01023 0.01032 2.15779 D45 3.14155 0.00000 0.00000 -0.00512 -0.00512 3.13643 D46 0.00005 0.00000 0.00000 0.00618 0.00618 0.00623 D47 0.99410 0.00000 0.00000 -0.00107 -0.00115 0.99295 D48 -2.14740 0.00000 0.00000 0.01023 0.01015 -2.13725 D49 -3.10986 0.00000 0.00000 -0.03233 -0.03241 3.14091 D50 -1.05930 0.00000 0.00000 -0.03090 -0.03092 -1.09022 D51 1.05340 0.00000 0.00000 -0.02845 -0.02853 1.02488 D52 1.19158 0.00000 0.00000 -0.03694 -0.03693 1.15465 D53 -3.04105 0.00000 0.00000 -0.03551 -0.03544 -3.07649 D54 -0.92834 0.00001 0.00000 -0.03306 -0.03304 -0.96139 D55 -0.97168 0.00000 0.00000 -0.03269 -0.03272 -1.00440 D56 1.07888 0.00000 0.00000 -0.03125 -0.03123 1.04765 D57 -3.09161 0.00000 0.00000 -0.02880 -0.02883 -3.12044 D58 0.00007 0.00000 0.00000 0.01456 0.01456 0.01463 D59 3.14159 0.00000 0.00000 0.00600 0.00600 -3.13560 D60 3.14154 0.00000 0.00000 0.00599 0.00599 -3.13565 D61 -0.00012 0.00000 0.00000 -0.00257 -0.00257 -0.00269 D62 -3.14155 0.00000 0.00000 -0.00866 -0.00866 3.13298 D63 0.00000 0.00000 0.00000 -0.00879 -0.00879 -0.00879 D64 0.00020 -0.00001 0.00000 0.00209 0.00209 0.00229 D65 -3.14144 0.00000 0.00000 0.00196 0.00196 -3.13948 D66 3.14151 0.00000 0.00000 -0.00865 -0.00865 3.13285 D67 -0.00002 0.00000 0.00000 -0.00879 -0.00879 -0.00881 D68 0.00000 0.00000 0.00000 0.00209 0.00209 0.00209 D69 -3.14153 0.00000 0.00000 0.00196 0.00196 -3.13957 D70 0.00022 0.00000 0.00000 0.04657 0.04656 0.04678 D71 2.11212 0.00000 0.00000 0.05187 0.05185 2.16396 D72 -2.09293 0.00000 0.00000 0.05103 0.05107 -2.04186 D73 -2.11171 0.00000 0.00000 0.05187 0.05188 -2.05983 D74 0.00018 0.00000 0.00000 0.05717 0.05717 0.05735 D75 2.07832 0.00000 0.00000 0.05633 0.05639 2.13471 D76 2.09335 0.00000 0.00000 0.05103 0.05098 2.14433 D77 -2.07795 0.00000 0.00000 0.05633 0.05627 -2.02168 D78 0.00020 0.00000 0.00000 0.05549 0.05549 0.05568 D79 0.00013 0.00000 0.00000 -0.00072 -0.00072 -0.00059 D80 -3.14152 0.00000 0.00000 -0.00060 -0.00060 3.14106 D81 -0.00020 0.00001 0.00000 -0.00072 -0.00072 -0.00092 D82 3.14143 0.00000 0.00000 -0.00060 -0.00060 3.14083 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.104160 0.001800 NO RMS Displacement 0.024740 0.001200 NO Predicted change in Energy= 6.945824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004640 -0.018994 0.003280 2 6 0 0.001212 0.002024 1.560156 3 6 0 2.472273 -0.001854 0.649407 4 6 0 1.462685 0.019067 -0.536303 5 1 0 -0.508192 -0.912450 -0.341944 6 1 0 -0.563564 0.836381 -0.356053 7 1 0 1.646263 -0.825855 -1.186811 8 1 0 1.630466 0.921594 -1.111394 9 6 0 0.858087 -1.139942 1.984812 10 6 0 2.089976 -1.146934 1.521877 11 1 0 3.493634 -0.055329 0.302256 12 1 0 -0.999353 -0.044831 1.964175 13 6 0 2.215640 1.284129 1.488846 14 1 0 2.899438 1.308175 2.327218 15 1 0 2.417421 2.150967 0.871549 16 6 0 0.736171 1.304327 1.995235 17 1 0 0.708746 1.396137 3.073001 18 1 0 0.205408 2.151373 1.577780 19 6 0 2.799794 -2.347008 2.029963 20 6 0 0.645573 -2.336738 2.836064 21 8 0 1.864021 -3.022670 2.819250 22 8 0 3.909001 -2.740554 1.866243 23 8 0 -0.302178 -2.721261 3.440947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557029 0.000000 3 C 2.559857 2.633556 0.000000 4 C 1.563854 2.555647 1.557438 0.000000 5 H 1.082131 2.171115 3.270341 2.188573 0.000000 6 H 1.083136 2.164944 3.306039 2.192299 1.749764 7 H 2.189251 3.307174 2.175538 1.082014 2.315809 8 H 2.191067 3.261481 2.159124 1.083252 2.920552 9 C 2.434603 1.489515 2.384144 2.839870 2.707816 10 C 2.822375 2.384220 1.489484 2.447275 3.206133 11 H 3.511215 3.712494 1.080071 2.198515 4.142977 12 H 2.198916 1.080073 3.712498 3.509715 2.512407 13 C 2.972319 2.559798 1.557007 2.503707 3.949178 14 H 3.949143 3.270187 2.171105 3.453376 4.864929 15 H 3.365858 3.306085 2.164947 2.727373 4.406393 16 C 2.503570 1.557386 2.555662 2.930597 3.453251 17 H 3.454664 2.175512 3.307297 3.935965 4.297948 18 H 2.689547 2.159098 3.261432 3.255276 3.685319 19 C 4.170364 3.683847 2.740976 3.737899 4.315862 20 C 3.717443 2.740976 3.683746 4.194085 3.668721 21 O 4.521465 3.768839 3.768755 4.546753 4.480354 22 O 5.118017 4.783956 3.323455 4.401386 5.265895 23 O 4.382731 3.323508 4.783874 5.142242 4.198156 6 7 8 9 10 6 H 0.000000 7 H 2.887304 0.000000 8 H 2.321975 1.749147 0.000000 9 C 3.377365 3.283149 3.799078 0.000000 10 C 3.808075 2.763505 3.379952 1.316020 0.000000 11 H 4.205874 2.494756 2.534596 3.309606 2.156231 12 H 2.519902 4.187839 4.160415 2.156334 3.309715 13 C 3.365725 3.454759 2.689816 2.822242 2.434533 14 H 4.406236 4.298014 3.685619 3.205874 2.707649 15 H 3.481582 3.700405 2.462259 3.808012 3.377321 16 C 2.727057 3.935906 3.255363 2.447329 2.839989 17 H 3.700069 4.895118 4.310907 2.763720 3.283442 18 H 2.461754 4.310790 3.282500 3.380002 3.799151 19 C 5.209531 3.740611 4.681795 2.286760 1.483971 20 C 4.660506 4.412219 5.212405 1.483952 2.286706 21 O 5.555897 4.574051 5.573305 2.291910 2.291859 22 O 6.143037 4.255255 5.241123 3.447331 2.442757 23 O 5.209833 5.367041 6.142420 2.442768 3.447280 11 12 13 14 15 11 H 0.000000 12 H 4.790513 0.000000 13 C 2.198958 3.511161 0.000000 14 H 2.512506 4.142824 1.082140 0.000000 15 H 2.519935 4.205913 1.083133 1.749746 0.000000 16 C 3.509764 2.198462 1.563862 2.188595 2.192275 17 H 4.188005 2.494691 2.189252 2.315828 2.887166 18 H 4.160400 2.534573 2.191131 2.920691 2.322018 19 C 2.952656 4.442731 3.717418 3.668603 4.660462 20 C 4.442574 2.952763 4.170226 4.315578 5.209439 21 O 4.218532 4.218718 4.521298 4.480000 5.555745 22 O 3.135127 5.600754 4.382691 4.198086 5.209722 23 O 5.600605 3.135313 5.117935 5.265652 6.143015 16 17 18 19 20 16 C 0.000000 17 H 1.082017 0.000000 18 H 1.083266 1.749118 0.000000 19 C 4.194280 4.412656 5.212555 0.000000 20 C 3.737988 3.740920 4.681897 2.300124 0.000000 21 O 4.546861 4.574374 5.573415 1.398272 1.398356 22 O 5.142426 5.367505 6.142537 1.188286 3.428349 23 O 4.401547 4.255622 5.241335 3.428289 1.188265 21 22 23 21 O 0.000000 22 O 2.273710 0.000000 23 O 2.273713 4.496008 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 -1.823269 0.781687 1.263917 2 6 0 -1.084395 1.316737 0.002123 3 6 0 -1.084215 -1.316816 -0.002161 4 6 0 -1.857120 -0.781611 1.239525 5 1 0 -1.315524 1.132054 2.152986 6 1 0 -2.829224 1.183028 1.276751 7 1 0 -1.417053 -1.181509 2.143503 8 1 0 -2.879076 -1.136572 1.184346 9 6 0 0.251530 0.658008 -0.003838 10 6 0 0.251628 -0.657990 0.003785 11 1 0 -1.025519 -2.395290 -0.000616 12 1 0 -1.025905 2.395224 0.000612 13 6 0 -1.823093 -0.781823 -1.263951 14 1 0 -1.315182 -1.131983 -2.153018 15 1 0 -2.828947 -1.183402 -1.276957 16 6 0 -1.857383 0.781471 -1.239421 17 1 0 -1.417615 1.181559 -2.143464 18 1 0 -2.879421 1.136207 -1.184046 19 6 0 1.651670 -1.149975 0.004784 20 6 0 1.651504 1.150129 -0.004774 21 8 0 2.446973 0.000083 -0.000111 22 8 0 2.106128 -2.247917 0.008752 23 8 0 2.105939 2.248058 -0.008643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2728298 0.7947715 0.6066489 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4258743540 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.714677759 A.U. after 11 cycles Convg = 0.7232D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108248 -0.000077912 -0.000035792 2 6 -0.000121415 -0.000048672 0.000003302 3 6 0.000124404 -0.000011665 -0.000001497 4 6 -0.000021154 0.000065969 -0.000023817 5 1 -0.000101328 0.000099635 -0.000123710 6 1 0.000119476 0.000124211 0.000099975 7 1 -0.000023040 -0.000122824 0.000147622 8 1 -0.000005076 -0.000086261 -0.000152426 9 6 -0.000017171 -0.000032599 -0.000024040 10 6 0.000001267 0.000014590 0.000033373 11 1 0.000023678 0.000041001 0.000061479 12 1 -0.000017334 -0.000051362 -0.000052901 13 6 -0.000083891 -0.000011831 0.000091417 14 1 0.000038205 0.000176036 -0.000039276 15 1 -0.000130684 -0.000059893 -0.000140407 16 6 0.000012155 0.000064279 -0.000017369 17 1 0.000088639 -0.000175316 0.000020866 18 1 0.000014681 0.000079200 0.000147496 19 6 0.000029153 -0.000003746 -0.000037214 20 6 0.000015076 0.000013584 0.000046508 21 8 -0.000025260 0.000003958 -0.000009337 22 8 -0.000016705 0.000004404 0.000007082 23 8 -0.000011924 -0.000004788 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176036 RMS 0.000074536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096461 RMS 0.000039800 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 --- 0.00155 0.00455 0.00629 0.01514 0.01519 Eigenvalues --- 0.02151 0.02305 0.02402 0.03152 0.03257 Eigenvalues --- 0.04587 0.04667 0.04688 0.04766 0.04940 Eigenvalues --- 0.05013 0.05022 0.05591 0.05841 0.06953 Eigenvalues --- 0.07718 0.07781 0.08286 0.08295 0.09023 Eigenvalues --- 0.09096 0.09321 0.09766 0.11232 0.11324 Eigenvalues --- 0.11545 0.12334 0.14673 0.16069 0.21598 Eigenvalues --- 0.22315 0.23133 0.24097 0.24573 0.25370 Eigenvalues --- 0.25617 0.26484 0.27644 0.28023 0.29341 Eigenvalues --- 0.30199 0.33847 0.35282 0.36472 0.36795 Eigenvalues --- 0.36971 0.37119 0.37368 0.37757 0.37787 Eigenvalues --- 0.37837 0.38070 0.38087 0.38313 0.38532 Eigenvalues --- 0.59803 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00067 -0.00077 0.00035 -0.00036 0.00021 R6 R7 R8 R9 R10 1 -0.00008 0.00183 0.00183 0.00021 -0.00008 R11 R12 R13 R14 R15 1 -0.00066 -0.00039 0.00042 0.00012 -0.00007 R16 R17 R18 R19 R20 1 -0.00007 0.00035 -0.00036 -0.00079 -0.00039 R21 R22 R23 R24 R25 1 0.00042 0.00007 0.00001 0.00007 0.00001 A1 A2 A3 A4 A5 1 -0.00941 -0.00854 0.01485 -0.00122 0.00302 A6 A7 A8 A9 A10 1 0.00163 -0.02311 0.00278 -0.00137 0.00024 A11 A12 A13 A14 A15 1 0.02224 -0.00107 0.02223 -0.00108 -0.00137 A16 A17 A18 A19 A20 1 0.00024 -0.02310 0.00279 0.00504 0.00241 A21 A22 A23 A24 A25 1 -0.00305 0.01045 -0.01352 -0.00167 -0.00052 A26 A27 A28 A29 A30 1 0.00022 0.00001 -0.00052 0.00022 0.00001 A31 A32 A33 A34 A35 1 -0.00854 0.01486 -0.00942 0.00163 -0.00123 A36 A37 A38 A39 A40 1 0.00302 0.00503 0.01046 -0.01351 0.00241 A41 A42 A43 A44 A45 1 -0.00305 -0.00166 -0.00003 0.00002 0.00001 A46 A47 A48 A49 D1 1 -0.00003 0.00002 0.00001 0.00002 -0.10958 D2 D3 D4 D5 D6 1 -0.09607 -0.09554 -0.12249 -0.10898 -0.10845 D7 D8 D9 D10 D11 1 -0.11685 -0.10334 -0.10281 0.15513 0.17312 D12 D13 D14 D15 D16 1 0.17065 0.17262 0.19060 0.18814 0.16947 D17 D18 D19 D20 D21 1 0.18745 0.18498 -0.00461 0.03307 -0.01702 D22 D23 D24 D25 D26 1 0.02065 -0.00243 0.03524 -0.09404 -0.10713 D27 D28 D29 D30 D31 1 -0.10321 -0.11079 -0.12388 -0.11996 -0.09592 D32 D33 D34 D35 D36 1 -0.10901 -0.10509 -0.11078 -0.12388 -0.11994 D37 D38 D39 D40 D41 1 -0.09592 -0.10902 -0.10509 -0.09404 -0.10714 D42 D43 D44 D45 D46 1 -0.10321 -0.00246 0.03520 -0.01703 0.02063 D47 D48 D49 D50 D51 1 -0.00463 0.03303 -0.10844 -0.10279 -0.09553 D52 D53 D54 D55 D56 1 -0.12247 -0.11682 -0.10956 -0.10898 -0.10333 D57 D58 D59 D60 D61 1 -0.09606 0.04850 0.01997 0.01996 -0.00857 D62 D63 D64 D65 D66 1 -0.02885 -0.02929 0.00697 0.00653 -0.02884 D67 D68 D69 D70 D71 1 -0.02928 0.00697 0.00653 0.15513 0.17310 D72 D73 D74 D75 D76 1 0.17064 0.17262 0.19059 0.18813 0.16946 D77 D78 D79 D80 D81 1 0.18744 0.18497 -0.00240 -0.00200 -0.00240 D82 1 -0.00200 RFO step: Lambda0=1.680059809D-03 Lambda=-2.02927040D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.083 Iteration 1 RMS(Cart)= 0.02474477 RMS(Int)= 0.00036547 Iteration 2 RMS(Cart)= 0.00043689 RMS(Int)= 0.00008210 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94236 0.00005 0.00000 -0.00019 -0.00019 2.94217 R2 2.95526 -0.00005 0.00000 -0.00025 -0.00026 2.95499 R3 2.04493 0.00000 0.00000 0.00011 0.00011 2.04504 R4 2.04683 0.00000 0.00000 -0.00011 -0.00011 2.04672 R5 2.81477 0.00001 0.00000 0.00006 0.00008 2.81485 R6 2.04104 0.00000 0.00000 -0.00003 -0.00003 2.04102 R7 2.94303 0.00006 0.00000 0.00057 0.00056 2.94360 R8 2.94313 0.00003 0.00000 0.00056 0.00055 2.94369 R9 2.81472 0.00003 0.00000 0.00007 0.00008 2.81480 R10 2.04104 0.00000 0.00000 -0.00003 -0.00003 2.04101 R11 2.94232 0.00005 0.00000 -0.00018 -0.00019 2.94213 R12 2.04471 0.00000 0.00000 -0.00012 -0.00012 2.04459 R13 2.04705 0.00001 0.00000 0.00013 0.00013 2.04718 R14 2.48692 0.00004 0.00000 0.00004 0.00005 2.48697 R15 2.80426 0.00000 0.00000 -0.00002 -0.00003 2.80424 R16 2.80430 -0.00001 0.00000 -0.00002 -0.00003 2.80427 R17 2.04495 0.00000 0.00000 0.00011 0.00011 2.04505 R18 2.04683 0.00001 0.00000 -0.00011 -0.00011 2.04672 R19 2.95527 -0.00006 0.00000 -0.00025 -0.00027 2.95500 R20 2.04472 0.00000 0.00000 -0.00012 -0.00012 2.04460 R21 2.04708 0.00000 0.00000 0.00013 0.00013 2.04720 R22 2.64235 0.00002 0.00000 0.00003 0.00004 2.64240 R23 2.24553 -0.00002 0.00000 0.00000 0.00000 2.24553 R24 2.64251 -0.00001 0.00000 0.00001 0.00003 2.64254 R25 2.24550 0.00001 0.00000 0.00000 0.00000 2.24550 A1 1.91893 0.00002 0.00000 -0.00281 -0.00320 1.91573 A2 1.90910 0.00001 0.00000 -0.00256 -0.00245 1.90665 A3 1.89969 0.00000 0.00000 0.00446 0.00458 1.90427 A4 1.92477 -0.00001 0.00000 -0.00037 -0.00025 1.92452 A5 1.92889 -0.00002 0.00000 0.00089 0.00099 1.92987 A6 1.88186 0.00001 0.00000 0.00049 0.00044 1.88229 A7 1.85134 0.00001 0.00000 -0.00694 -0.00698 1.84437 A8 1.94976 0.00002 0.00000 0.00085 0.00091 1.95068 A9 1.86753 -0.00002 0.00000 -0.00042 -0.00051 1.86702 A10 1.97471 0.00000 0.00000 0.00007 0.00008 1.97479 A11 1.86499 -0.00002 0.00000 0.00666 0.00663 1.87162 A12 1.94868 0.00002 0.00000 -0.00031 -0.00025 1.94843 A13 1.86491 -0.00002 0.00000 0.00666 0.00663 1.87154 A14 1.94869 0.00001 0.00000 -0.00031 -0.00025 1.94844 A15 1.86765 -0.00002 0.00000 -0.00043 -0.00052 1.86713 A16 1.97460 0.00001 0.00000 0.00008 0.00009 1.97469 A17 1.85131 0.00001 0.00000 -0.00694 -0.00697 1.84435 A18 1.94985 0.00001 0.00000 0.00085 0.00091 1.95076 A19 1.92326 0.00001 0.00000 0.00152 0.00114 1.92440 A20 1.92583 -0.00001 0.00000 0.00072 0.00084 1.92667 A21 1.92706 -0.00001 0.00000 -0.00093 -0.00085 1.92622 A22 1.91477 0.00000 0.00000 0.00314 0.00326 1.91804 A23 1.89122 0.00001 0.00000 -0.00406 -0.00395 1.88727 A24 1.88089 0.00001 0.00000 -0.00050 -0.00055 1.88034 A25 2.02894 0.00000 0.00000 -0.00015 -0.00028 2.02866 A26 2.34546 0.00000 0.00000 0.00006 0.00014 2.34559 A27 1.90875 0.00001 0.00000 0.00000 0.00001 1.90876 A28 2.02887 0.00001 0.00000 -0.00014 -0.00027 2.02860 A29 2.34547 0.00000 0.00000 0.00006 0.00013 2.34561 A30 1.90880 -0.00001 0.00000 0.00000 0.00001 1.90880 A31 1.90910 0.00001 0.00000 -0.00256 -0.00245 1.90665 A32 1.89973 -0.00001 0.00000 0.00445 0.00458 1.90430 A33 1.91896 0.00001 0.00000 -0.00282 -0.00321 1.91575 A34 1.88182 0.00001 0.00000 0.00050 0.00044 1.88226 A35 1.92479 -0.00001 0.00000 -0.00038 -0.00026 1.92453 A36 1.92885 -0.00001 0.00000 0.00090 0.00099 1.92984 A37 1.92324 0.00002 0.00000 0.00152 0.00114 1.92438 A38 1.91480 0.00000 0.00000 0.00314 0.00326 1.91806 A39 1.89123 0.00001 0.00000 -0.00406 -0.00395 1.88728 A40 1.92582 -0.00001 0.00000 0.00072 0.00084 1.92666 A41 1.92713 -0.00002 0.00000 -0.00094 -0.00085 1.92628 A42 1.88082 0.00001 0.00000 -0.00049 -0.00054 1.88028 A43 1.83789 -0.00001 0.00000 -0.00001 -0.00002 1.83786 A44 2.30117 0.00001 0.00000 0.00001 0.00002 2.30119 A45 2.14413 0.00000 0.00000 0.00000 0.00001 2.14414 A46 1.83789 -0.00001 0.00000 -0.00001 -0.00002 1.83786 A47 2.30126 0.00000 0.00000 0.00000 0.00001 2.30127 A48 2.14404 0.00001 0.00000 0.00001 0.00001 2.14406 A49 1.93146 0.00002 0.00000 0.00001 0.00002 1.93148 D1 -0.96114 0.00005 0.00000 -0.03287 -0.03286 -0.99400 D2 -3.12029 0.00004 0.00000 -0.02882 -0.02885 3.13404 D3 1.02517 0.00003 0.00000 -0.02868 -0.02876 0.99641 D4 1.15486 0.00006 0.00000 -0.03674 -0.03673 1.11813 D5 -1.00429 0.00005 0.00000 -0.03270 -0.03273 -1.03702 D6 3.14117 0.00003 0.00000 -0.03255 -0.03264 3.10854 D7 -3.07625 0.00007 0.00000 -0.03504 -0.03497 -3.11122 D8 1.04778 0.00006 0.00000 -0.03099 -0.03097 1.01682 D9 -1.08994 0.00004 0.00000 -0.03085 -0.03088 -1.12081 D10 0.04648 -0.00007 0.00000 0.04655 0.04653 0.09301 D11 2.16365 -0.00007 0.00000 0.05196 0.05193 2.21558 D12 -2.04212 -0.00008 0.00000 0.05121 0.05125 -1.99088 D13 -2.06010 -0.00009 0.00000 0.05179 0.05180 -2.00830 D14 0.05707 -0.00009 0.00000 0.05719 0.05720 0.11426 D15 2.13448 -0.00010 0.00000 0.05645 0.05651 2.19099 D16 2.14399 -0.00008 0.00000 0.05085 0.05080 2.19478 D17 -2.02203 -0.00008 0.00000 0.05625 0.05619 -1.96583 D18 0.05539 -0.00009 0.00000 0.05551 0.05551 0.11090 D19 0.99294 -0.00001 0.00000 -0.00139 -0.00147 0.99147 D20 -2.13719 -0.00003 0.00000 0.00990 0.00982 -2.12737 D21 3.13639 0.00001 0.00000 -0.00510 -0.00510 3.13129 D22 0.00627 -0.00001 0.00000 0.00619 0.00619 0.01246 D23 -0.99512 0.00002 0.00000 -0.00072 -0.00063 -0.99576 D24 2.15794 0.00000 0.00000 0.01057 0.01066 2.16860 D25 -1.08214 0.00006 0.00000 -0.02819 -0.02810 -1.11024 D26 3.07731 0.00007 0.00000 -0.03213 -0.03204 3.04527 D27 1.02813 0.00005 0.00000 -0.03096 -0.03093 0.99720 D28 0.89491 0.00005 0.00000 -0.03324 -0.03325 0.86166 D29 -1.22882 0.00006 0.00000 -0.03717 -0.03719 -1.26601 D30 3.00518 0.00004 0.00000 -0.03601 -0.03607 2.96911 D31 3.06264 0.00005 0.00000 -0.02877 -0.02874 3.03390 D32 0.93891 0.00005 0.00000 -0.03271 -0.03268 0.90623 D33 -1.11027 0.00003 0.00000 -0.03154 -0.03157 -1.14184 D34 0.89520 0.00004 0.00000 -0.03326 -0.03327 0.86193 D35 -1.22854 0.00005 0.00000 -0.03719 -0.03721 -1.26575 D36 3.00540 0.00004 0.00000 -0.03602 -0.03609 2.96931 D37 3.06275 0.00005 0.00000 -0.02878 -0.02875 3.03400 D38 0.93900 0.00006 0.00000 -0.03272 -0.03269 0.90632 D39 -1.11023 0.00004 0.00000 -0.03155 -0.03157 -1.14180 D40 -1.08184 0.00005 0.00000 -0.02822 -0.02813 -1.10997 D41 3.07760 0.00006 0.00000 -0.03215 -0.03207 3.04553 D42 1.02836 0.00005 0.00000 -0.03098 -0.03095 0.99741 D43 -0.99520 0.00002 0.00000 -0.00072 -0.00064 -0.99583 D44 2.15779 0.00000 0.00000 0.01057 0.01066 2.16844 D45 3.13643 0.00001 0.00000 -0.00510 -0.00510 3.13132 D46 0.00623 -0.00001 0.00000 0.00619 0.00619 0.01242 D47 0.99295 -0.00001 0.00000 -0.00140 -0.00148 0.99147 D48 -2.13725 -0.00003 0.00000 0.00989 0.00981 -2.12744 D49 3.14091 0.00004 0.00000 -0.03253 -0.03261 3.10830 D50 -1.09022 0.00005 0.00000 -0.03082 -0.03085 -1.12107 D51 1.02488 0.00004 0.00000 -0.02865 -0.02873 0.99615 D52 1.15465 0.00006 0.00000 -0.03672 -0.03671 1.11794 D53 -3.07649 0.00008 0.00000 -0.03501 -0.03494 -3.11143 D54 -0.96139 0.00007 0.00000 -0.03284 -0.03283 -0.99421 D55 -1.00440 0.00004 0.00000 -0.03268 -0.03271 -1.03712 D56 1.04765 0.00005 0.00000 -0.03098 -0.03095 1.01670 D57 -3.12044 0.00004 0.00000 -0.02881 -0.02883 3.13391 D58 0.01463 -0.00002 0.00000 0.01455 0.01454 0.02917 D59 -3.13560 -0.00001 0.00000 0.00599 0.00599 -3.12960 D60 -3.13565 -0.00001 0.00000 0.00599 0.00599 -3.12966 D61 -0.00269 0.00001 0.00000 -0.00256 -0.00256 -0.00525 D62 3.13298 0.00001 0.00000 -0.00866 -0.00866 3.12432 D63 -0.00879 0.00002 0.00000 -0.00879 -0.00879 -0.01758 D64 0.00229 -0.00001 0.00000 0.00208 0.00207 0.00436 D65 -3.13948 0.00000 0.00000 0.00195 0.00195 -3.13753 D66 3.13285 0.00002 0.00000 -0.00864 -0.00865 3.12420 D67 -0.00881 0.00001 0.00000 -0.00878 -0.00879 -0.01759 D68 0.00209 0.00000 0.00000 0.00209 0.00209 0.00418 D69 -3.13957 -0.00001 0.00000 0.00195 0.00195 -3.13761 D70 0.04678 -0.00008 0.00000 0.04652 0.04651 0.09329 D71 2.16396 -0.00007 0.00000 0.05193 0.05190 2.21586 D72 -2.04186 -0.00008 0.00000 0.05119 0.05122 -1.99064 D73 -2.05983 -0.00009 0.00000 0.05176 0.05177 -2.00805 D74 0.05735 -0.00009 0.00000 0.05717 0.05717 0.11452 D75 2.13471 -0.00009 0.00000 0.05643 0.05649 2.19120 D76 2.14433 -0.00008 0.00000 0.05082 0.05076 2.19509 D77 -2.02168 -0.00008 0.00000 0.05622 0.05616 -1.96552 D78 0.05568 -0.00009 0.00000 0.05548 0.05548 0.11116 D79 -0.00059 0.00000 0.00000 -0.00073 -0.00073 -0.00132 D80 3.14106 0.00000 0.00000 -0.00061 -0.00061 3.14045 D81 -0.00092 0.00001 0.00000 -0.00070 -0.00070 -0.00162 D82 3.14083 0.00000 0.00000 -0.00059 -0.00059 3.14024 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.104566 0.001800 NO RMS Displacement 0.024753 0.001200 NO Predicted change in Energy= 2.094744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008669 -0.037819 0.006681 2 6 0 0.002513 0.004112 1.563004 3 6 0 2.470914 -0.003643 0.646393 4 6 0 1.456305 0.038378 -0.534847 5 1 0 -0.482684 -0.953450 -0.322040 6 1 0 -0.595918 0.792369 -0.366131 7 1 0 1.649623 -0.780087 -1.215555 8 1 0 1.609711 0.962864 -1.078333 9 6 0 0.860138 -1.136410 1.990164 10 6 0 2.087899 -1.150361 1.516467 11 1 0 3.490294 -0.060164 0.293982 12 1 0 -0.996174 -0.039189 1.972000 13 6 0 2.225721 1.273777 1.501990 14 1 0 2.891439 1.264820 2.355153 15 1 0 2.459354 2.148693 0.907857 16 6 0 0.736542 1.314044 1.977321 17 1 0 0.686756 1.440293 3.050732 18 1 0 0.218020 2.149409 1.522446 19 6 0 2.796742 -2.352094 2.021940 20 6 0 0.648586 -2.331511 2.844008 21 8 0 1.863994 -3.022605 2.819202 22 8 0 3.903222 -2.750258 1.851089 23 8 0 -0.296443 -2.711416 3.456030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556928 0.000000 3 C 2.561001 2.633104 0.000000 4 C 1.563715 2.552580 1.557731 0.000000 5 H 1.082187 2.169270 3.250190 2.188307 0.000000 6 H 1.083080 2.168186 3.326303 2.192848 1.750043 7 H 2.189693 3.323903 2.178126 1.081952 2.318439 8 H 2.190382 3.237121 2.156498 1.083321 2.936385 9 C 2.428154 1.489556 2.384004 2.848021 2.680100 10 C 2.812970 2.384074 1.489527 2.453549 3.166509 11 H 3.510809 3.712030 1.080057 2.198586 4.118494 12 H 2.199465 1.080059 3.712033 3.507841 2.522334 13 C 2.991443 2.560943 1.556909 2.503382 3.952605 14 H 3.952570 3.250043 2.169263 3.451937 4.844873 15 H 3.418199 3.326336 2.168190 2.746076 4.448766 16 C 2.503257 1.557684 2.552590 2.907985 3.451826 17 H 3.454660 2.178104 3.324006 3.926060 4.298045 18 H 2.670749 2.156476 3.237072 3.197227 3.677071 19 C 4.157820 3.683754 2.741079 3.748105 4.266742 20 C 3.707214 2.741079 3.683662 4.205408 3.633551 21 O 4.508447 3.768841 3.768764 4.559110 4.433476 22 O 5.105101 4.783835 3.323657 4.410962 5.214133 23 O 4.373665 3.323704 4.783760 5.153697 4.171205 6 7 8 9 10 6 H 0.000000 7 H 2.869947 0.000000 8 H 2.324026 1.748801 0.000000 9 C 3.375264 3.320676 3.792688 0.000000 10 C 3.810675 2.791618 3.380439 1.316047 0.000000 11 H 4.226072 2.486978 2.542916 3.309540 2.156319 12 H 2.513673 4.208287 4.135127 2.156413 3.309640 13 C 3.418081 3.454750 2.670993 2.812850 2.428096 14 H 4.448623 4.298105 3.677340 3.166276 2.679958 15 H 3.577337 3.707060 2.464352 3.810613 3.375224 16 C 2.745789 3.926011 3.197307 2.453603 2.848131 17 H 3.706751 4.904937 4.257811 2.791821 3.320943 18 H 2.463895 4.257709 3.179425 3.380485 3.792752 19 C 5.205830 3.777362 4.691448 2.286773 1.483955 20 C 4.648915 4.459714 5.211663 1.483938 2.286723 21 O 5.545407 4.621051 5.580270 2.291891 2.291845 22 O 6.140727 4.285392 5.256328 3.447348 2.442753 23 O 5.193756 5.416725 6.139560 2.442762 3.447301 11 12 13 14 15 11 H 0.000000 12 H 4.790050 0.000000 13 C 2.199506 3.510754 0.000000 14 H 2.522427 4.118346 1.082195 0.000000 15 H 2.513708 4.226097 1.083077 1.750026 0.000000 16 C 3.507881 2.198538 1.563719 2.188324 2.192823 17 H 4.208428 2.486922 2.189690 2.318458 2.869816 18 H 4.135107 2.542898 2.190437 2.936505 2.324069 19 C 2.952931 4.442773 3.707202 3.633465 4.648881 20 C 4.442630 2.953028 4.157700 4.266494 5.205746 21 O 4.218726 4.218896 4.508303 4.433171 5.545270 22 O 3.135554 5.600767 4.373641 4.171168 5.193665 23 O 5.600631 3.135724 5.105031 5.213921 6.140704 16 17 18 19 20 16 C 0.000000 17 H 1.081955 0.000000 18 H 1.083333 1.748775 0.000000 19 C 4.205590 4.460118 5.211797 0.000000 20 C 3.748194 3.777658 4.691542 2.300173 0.000000 21 O 4.559215 4.621359 5.580371 1.398296 1.398372 22 O 5.153868 5.417150 6.139663 1.188286 3.428396 23 O 4.411118 4.285748 5.256523 3.428341 1.188267 21 22 23 21 O 0.000000 22 O 2.273734 0.000000 23 O 2.273737 4.496057 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 -1.806171 0.780829 1.275681 2 6 0 -1.084518 1.316509 0.004348 3 6 0 -1.084353 -1.316581 -0.004388 4 6 0 -1.874038 -0.780646 1.226749 5 1 0 -1.266180 1.105182 2.155644 6 1 0 -2.802137 1.203794 1.322721 7 1 0 -1.469548 -1.204240 2.136462 8 1 0 -2.902003 -1.110698 1.137648 9 6 0 0.251515 0.657988 -0.007584 10 6 0 0.251605 -0.657972 0.007529 11 1 0 -1.025962 -2.395055 -0.001353 12 1 0 -1.026314 2.394994 0.001342 13 6 0 -1.806022 -0.780945 -1.275708 14 1 0 -1.265897 -1.105101 -2.155671 15 1 0 -2.801890 -1.204119 -1.322897 16 6 0 -1.874287 0.780512 -1.226648 17 1 0 -1.470086 1.204267 -2.136418 18 1 0 -2.902316 1.110354 -1.137362 19 6 0 1.651623 -1.149977 0.009538 20 6 0 1.651472 1.150117 -0.009531 21 8 0 2.446933 0.000075 -0.000102 22 8 0 2.106081 -2.247897 0.017443 23 8 0 2.105908 2.248026 -0.017345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2733547 0.7947876 0.6067124 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4929257633 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.714466204 A.U. after 12 cycles Convg = 0.3726D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250078 -0.000129676 -0.000121130 2 6 -0.000299027 -0.000116924 0.000061297 3 6 0.000321615 -0.000035657 -0.000004975 4 6 -0.000100121 0.000106534 -0.000055772 5 1 -0.000192808 0.000191315 -0.000256682 6 1 0.000248084 0.000280000 0.000192196 7 1 -0.000054212 -0.000267314 0.000297916 8 1 -0.000033242 -0.000155214 -0.000300460 9 6 0.000010711 -0.000067270 -0.000041736 10 6 -0.000015542 0.000004418 0.000076902 11 1 0.000048551 0.000068451 0.000130687 12 1 -0.000037555 -0.000102587 -0.000108713 13 6 -0.000215017 -0.000010848 0.000204806 14 1 0.000073581 0.000357568 -0.000060789 15 1 -0.000282548 -0.000103232 -0.000296026 16 6 0.000066098 0.000133256 -0.000050547 17 1 0.000187223 -0.000357815 0.000056296 18 1 0.000035655 0.000179318 0.000278996 19 6 0.000008443 -0.000010892 -0.000066366 20 6 0.000027765 0.000041196 0.000062444 21 8 -0.000023257 0.000003981 -0.000008543 22 8 -0.000015514 0.000003145 0.000015062 23 8 -0.000008960 -0.000011752 -0.000004864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357815 RMS 0.000157129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198528 RMS 0.000084636 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 --- 0.00161 0.00455 0.00629 0.01514 0.01519 Eigenvalues --- 0.02151 0.02305 0.02402 0.03152 0.03257 Eigenvalues --- 0.04587 0.04667 0.04687 0.04766 0.04938 Eigenvalues --- 0.05013 0.05022 0.05590 0.05841 0.06953 Eigenvalues --- 0.07718 0.07781 0.08286 0.08295 0.09022 Eigenvalues --- 0.09096 0.09320 0.09765 0.11230 0.11323 Eigenvalues --- 0.11545 0.12333 0.14673 0.16066 0.21596 Eigenvalues --- 0.22312 0.23132 0.24089 0.24541 0.25347 Eigenvalues --- 0.25617 0.26481 0.27634 0.28013 0.29315 Eigenvalues --- 0.30188 0.33845 0.35280 0.36471 0.36795 Eigenvalues --- 0.36971 0.37119 0.37368 0.37755 0.37787 Eigenvalues --- 0.37836 0.38070 0.38087 0.38313 0.38532 Eigenvalues --- 0.59792 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00057 -0.00222 0.00030 -0.00030 0.00055 R6 R7 R8 R9 R10 1 -0.00024 0.00300 0.00300 0.00055 -0.00024 R11 R12 R13 R14 R15 1 0.00057 -0.00042 0.00049 0.00029 -0.00016 R16 R17 R18 R19 R20 1 -0.00016 0.00030 -0.00030 -0.00223 -0.00042 R21 R22 R23 R24 R25 1 0.00049 0.00010 0.00002 0.00010 0.00002 A1 A2 A3 A4 A5 1 -0.01132 -0.00749 0.01557 -0.00107 0.00266 A6 A7 A8 A9 A10 1 0.00198 -0.02366 0.00419 -0.00350 0.00070 A11 A12 A13 A14 A15 1 0.02147 0.00011 0.02146 0.00010 -0.00350 A16 A17 A18 A19 A20 1 0.00070 -0.02365 0.00419 0.00334 0.00300 A21 A22 A23 A24 A25 1 -0.00391 0.01169 -0.01312 -0.00135 -0.00070 A26 A27 A28 A29 A30 1 0.00014 -0.00002 -0.00070 0.00014 -0.00002 A31 A32 A33 A34 A35 1 -0.00748 0.01557 -0.01133 0.00198 -0.00107 A36 A37 A38 A39 A40 1 0.00267 0.00333 0.01169 -0.01311 0.00300 A41 A42 A43 A44 A45 1 -0.00391 -0.00135 -0.00001 0.00003 -0.00002 A46 A47 A48 A49 D1 1 -0.00001 0.00003 -0.00002 0.00000 -0.10822 D2 D3 D4 D5 D6 1 -0.09589 -0.09626 -0.12131 -0.10897 -0.10935 D7 D8 D9 D10 D11 1 -0.11426 -0.10193 -0.10231 0.15468 0.17356 D12 D13 D14 D15 D16 1 0.17131 0.17188 0.19075 0.18851 0.16842 D17 D18 D19 D20 D21 1 0.18730 0.18505 -0.00614 0.03148 -0.01675 D22 D23 D24 D25 D26 1 0.02087 -0.00073 0.03689 -0.09287 -0.10653 D27 D28 D29 D30 D31 1 -0.10384 -0.11165 -0.12531 -0.12262 -0.09580 D32 D33 D34 D35 D36 1 -0.10946 -0.10677 -0.11164 -0.12530 -0.12261 D37 D38 D39 D40 D41 1 -0.09580 -0.10947 -0.10677 -0.09287 -0.10653 D42 D43 D44 D45 D46 1 -0.10384 -0.00075 0.03686 -0.01675 0.02086 D47 D48 D49 D50 D51 1 -0.00616 0.03145 -0.10934 -0.10229 -0.09625 D52 D53 D54 D55 D56 1 -0.12129 -0.11424 -0.10820 -0.10897 -0.10192 D57 D58 D59 D60 D61 1 -0.09588 0.04834 0.01986 0.01985 -0.00862 D62 D63 D64 D65 D66 1 -0.02876 -0.02921 0.00702 0.00656 -0.02875 D67 D68 D69 D70 D71 1 -0.02920 0.00702 0.00656 0.15467 0.17355 D72 D73 D74 D75 D76 1 0.17130 0.17187 0.19074 0.18850 0.16841 D77 D78 D79 D80 D81 1 0.18728 0.18504 -0.00241 -0.00201 -0.00241 D82 1 -0.00201 RFO step: Lambda0=2.045007912D-03 Lambda=-1.50415612D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.02474811 RMS(Int)= 0.00036631 Iteration 2 RMS(Cart)= 0.00043753 RMS(Int)= 0.00008181 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94217 0.00013 0.00000 0.00025 0.00024 2.94241 R2 2.95499 -0.00016 0.00000 -0.00074 -0.00076 2.95423 R3 2.04504 0.00000 0.00000 0.00009 0.00009 2.04513 R4 2.04672 0.00001 0.00000 -0.00009 -0.00009 2.04664 R5 2.81485 0.00005 0.00000 0.00017 0.00019 2.81504 R6 2.04102 0.00000 0.00000 -0.00008 -0.00008 2.04093 R7 2.94360 0.00013 0.00000 0.00098 0.00098 2.94457 R8 2.94369 0.00011 0.00000 0.00097 0.00096 2.94465 R9 2.81480 0.00007 0.00000 0.00018 0.00020 2.81499 R10 2.04101 0.00000 0.00000 -0.00008 -0.00008 2.04093 R11 2.94213 0.00013 0.00000 0.00025 0.00025 2.94238 R12 2.04459 0.00001 0.00000 -0.00013 -0.00013 2.04447 R13 2.04718 0.00001 0.00000 0.00015 0.00015 2.04733 R14 2.48697 0.00006 0.00000 0.00010 0.00011 2.48708 R15 2.80424 -0.00001 0.00000 -0.00005 -0.00006 2.80418 R16 2.80427 -0.00002 0.00000 -0.00005 -0.00006 2.80421 R17 2.04505 -0.00001 0.00000 0.00009 0.00009 2.04514 R18 2.04672 0.00002 0.00000 -0.00008 -0.00008 2.04663 R19 2.95500 -0.00017 0.00000 -0.00075 -0.00077 2.95423 R20 2.04460 0.00001 0.00000 -0.00013 -0.00013 2.04447 R21 2.04720 0.00000 0.00000 0.00015 0.00015 2.04735 R22 2.64240 0.00002 0.00000 0.00004 0.00005 2.64245 R23 2.24553 -0.00002 0.00000 0.00000 0.00000 2.24554 R24 2.64254 -0.00001 0.00000 0.00002 0.00003 2.64257 R25 2.24550 0.00001 0.00000 0.00001 0.00001 2.24551 A1 1.91573 0.00004 0.00000 -0.00335 -0.00374 1.91199 A2 1.90665 0.00002 0.00000 -0.00222 -0.00212 1.90452 A3 1.90427 0.00000 0.00000 0.00466 0.00479 1.90907 A4 1.92452 -0.00004 0.00000 -0.00036 -0.00024 1.92428 A5 1.92987 -0.00005 0.00000 0.00073 0.00083 1.93071 A6 1.88229 0.00002 0.00000 0.00063 0.00057 1.88287 A7 1.84437 0.00002 0.00000 -0.00712 -0.00716 1.83721 A8 1.95068 0.00004 0.00000 0.00133 0.00139 1.95207 A9 1.86702 -0.00007 0.00000 -0.00114 -0.00122 1.86580 A10 1.97479 0.00000 0.00000 0.00023 0.00024 1.97502 A11 1.87162 -0.00004 0.00000 0.00640 0.00636 1.87798 A12 1.94843 0.00004 0.00000 0.00008 0.00014 1.94857 A13 1.87154 -0.00004 0.00000 0.00641 0.00637 1.87791 A14 1.94844 0.00003 0.00000 0.00008 0.00014 1.94858 A15 1.86713 -0.00006 0.00000 -0.00115 -0.00124 1.86589 A16 1.97469 0.00001 0.00000 0.00025 0.00025 1.97494 A17 1.84435 0.00001 0.00000 -0.00712 -0.00715 1.83720 A18 1.95076 0.00003 0.00000 0.00132 0.00138 1.95214 A19 1.92440 0.00004 0.00000 0.00105 0.00068 1.92508 A20 1.92667 -0.00004 0.00000 0.00089 0.00101 1.92768 A21 1.92622 -0.00005 0.00000 -0.00126 -0.00118 1.92504 A22 1.91804 0.00000 0.00000 0.00354 0.00366 1.92169 A23 1.88727 0.00001 0.00000 -0.00396 -0.00385 1.88342 A24 1.88034 0.00003 0.00000 -0.00037 -0.00042 1.87992 A25 2.02866 0.00000 0.00000 -0.00017 -0.00030 2.02836 A26 2.34559 0.00000 0.00000 0.00000 0.00008 2.34567 A27 1.90876 0.00000 0.00000 0.00000 0.00000 1.90876 A28 2.02860 0.00001 0.00000 -0.00016 -0.00029 2.02831 A29 2.34561 0.00000 0.00000 0.00000 0.00008 2.34569 A30 1.90880 -0.00001 0.00000 -0.00001 0.00000 1.90880 A31 1.90665 0.00002 0.00000 -0.00222 -0.00212 1.90453 A32 1.90430 -0.00001 0.00000 0.00466 0.00479 1.90909 A33 1.91575 0.00004 0.00000 -0.00336 -0.00375 1.91201 A34 1.88226 0.00002 0.00000 0.00064 0.00058 1.88284 A35 1.92453 -0.00004 0.00000 -0.00036 -0.00024 1.92429 A36 1.92984 -0.00004 0.00000 0.00074 0.00084 1.93067 A37 1.92438 0.00004 0.00000 0.00106 0.00068 1.92506 A38 1.91806 0.00000 0.00000 0.00353 0.00365 1.92171 A39 1.88728 0.00001 0.00000 -0.00396 -0.00385 1.88343 A40 1.92666 -0.00003 0.00000 0.00089 0.00101 1.92767 A41 1.92628 -0.00006 0.00000 -0.00126 -0.00118 1.92509 A42 1.88028 0.00003 0.00000 -0.00036 -0.00041 1.87987 A43 1.83786 0.00000 0.00000 0.00000 -0.00001 1.83785 A44 2.30119 0.00001 0.00000 0.00001 0.00002 2.30121 A45 2.14414 -0.00001 0.00000 -0.00001 -0.00001 2.14413 A46 1.83786 -0.00001 0.00000 0.00000 -0.00001 1.83785 A47 2.30127 0.00001 0.00000 0.00000 0.00001 2.30128 A48 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A49 1.93148 0.00002 0.00000 0.00000 0.00001 1.93149 D1 -0.99400 0.00013 0.00000 -0.03240 -0.03239 -1.02639 D2 3.13404 0.00009 0.00000 -0.02875 -0.02877 3.10527 D3 0.99641 0.00006 0.00000 -0.02891 -0.02899 0.96742 D4 1.11813 0.00012 0.00000 -0.03633 -0.03633 1.08180 D5 -1.03702 0.00008 0.00000 -0.03268 -0.03271 -1.06973 D6 3.10854 0.00006 0.00000 -0.03284 -0.03293 3.07561 D7 -3.11122 0.00016 0.00000 -0.03416 -0.03410 3.13786 D8 1.01682 0.00012 0.00000 -0.03051 -0.03048 0.98634 D9 -1.12081 0.00010 0.00000 -0.03067 -0.03070 -1.15151 D10 0.09301 -0.00016 0.00000 0.04640 0.04638 0.13939 D11 2.21558 -0.00015 0.00000 0.05213 0.05210 2.26768 D12 -1.99088 -0.00017 0.00000 0.05144 0.05147 -1.93941 D13 -2.00830 -0.00019 0.00000 0.05153 0.05154 -1.95677 D14 0.11426 -0.00018 0.00000 0.05725 0.05725 0.17152 D15 2.19099 -0.00020 0.00000 0.05656 0.05662 2.24762 D16 2.19478 -0.00016 0.00000 0.05050 0.05045 2.24523 D17 -1.96583 -0.00016 0.00000 0.05623 0.05617 -1.90967 D18 0.11090 -0.00017 0.00000 0.05554 0.05554 0.16643 D19 0.99147 -0.00004 0.00000 -0.00190 -0.00198 0.98949 D20 -2.12737 -0.00008 0.00000 0.00937 0.00929 -2.11808 D21 3.13129 0.00002 0.00000 -0.00500 -0.00500 3.12629 D22 0.01246 -0.00002 0.00000 0.00626 0.00627 0.01872 D23 -0.99576 0.00004 0.00000 -0.00015 -0.00006 -0.99582 D24 2.16860 0.00001 0.00000 0.01112 0.01120 2.17979 D25 -1.11024 0.00012 0.00000 -0.02780 -0.02771 -1.13796 D26 3.04527 0.00014 0.00000 -0.03194 -0.03185 3.01342 D27 0.99720 0.00009 0.00000 -0.03119 -0.03115 0.96605 D28 0.86166 0.00010 0.00000 -0.03352 -0.03354 0.82813 D29 -1.26601 0.00011 0.00000 -0.03766 -0.03768 -1.30368 D30 2.96911 0.00006 0.00000 -0.03691 -0.03698 2.93213 D31 3.03390 0.00010 0.00000 -0.02874 -0.02871 3.00520 D32 0.90623 0.00011 0.00000 -0.03287 -0.03285 0.87339 D33 -1.14184 0.00007 0.00000 -0.03212 -0.03215 -1.17399 D34 0.86193 0.00008 0.00000 -0.03356 -0.03357 0.82836 D35 -1.26575 0.00010 0.00000 -0.03769 -0.03771 -1.30346 D36 2.96931 0.00006 0.00000 -0.03693 -0.03700 2.93231 D37 3.03400 0.00010 0.00000 -0.02875 -0.02872 3.00528 D38 0.90632 0.00012 0.00000 -0.03289 -0.03286 0.87346 D39 -1.14180 0.00007 0.00000 -0.03213 -0.03215 -1.17396 D40 -1.10997 0.00011 0.00000 -0.02784 -0.02775 -1.13772 D41 3.04553 0.00013 0.00000 -0.03198 -0.03189 3.01364 D42 0.99741 0.00009 0.00000 -0.03122 -0.03118 0.96623 D43 -0.99583 0.00004 0.00000 -0.00014 -0.00006 -0.99589 D44 2.16844 0.00001 0.00000 0.01112 0.01121 2.17965 D45 3.13132 0.00002 0.00000 -0.00501 -0.00500 3.12632 D46 0.01242 -0.00002 0.00000 0.00626 0.00626 0.01868 D47 0.99147 -0.00004 0.00000 -0.00191 -0.00198 0.98949 D48 -2.12744 -0.00007 0.00000 0.00936 0.00928 -2.11815 D49 3.10830 0.00006 0.00000 -0.03281 -0.03289 3.07541 D50 -1.12107 0.00010 0.00000 -0.03063 -0.03065 -1.15172 D51 0.99615 0.00007 0.00000 -0.02887 -0.02895 0.96720 D52 1.11794 0.00012 0.00000 -0.03630 -0.03629 1.08165 D53 -3.11143 0.00016 0.00000 -0.03412 -0.03406 3.13770 D54 -0.99421 0.00014 0.00000 -0.03237 -0.03235 -1.02657 D55 -1.03712 0.00008 0.00000 -0.03267 -0.03270 -1.06981 D56 1.01670 0.00012 0.00000 -0.03049 -0.03046 0.98624 D57 3.13391 0.00009 0.00000 -0.02873 -0.02875 3.10516 D58 0.02917 -0.00005 0.00000 0.01449 0.01449 0.04366 D59 -3.12960 -0.00002 0.00000 0.00595 0.00595 -3.12365 D60 -3.12966 -0.00002 0.00000 0.00596 0.00596 -3.12370 D61 -0.00525 0.00001 0.00000 -0.00258 -0.00257 -0.00782 D62 3.12432 0.00003 0.00000 -0.00863 -0.00863 3.11568 D63 -0.01758 0.00003 0.00000 -0.00876 -0.00876 -0.02634 D64 0.00436 -0.00001 0.00000 0.00208 0.00208 0.00644 D65 -3.13753 -0.00001 0.00000 0.00195 0.00195 -3.13558 D66 3.12420 0.00003 0.00000 -0.00861 -0.00861 3.11559 D67 -0.01759 0.00003 0.00000 -0.00875 -0.00876 -0.02635 D68 0.00418 0.00000 0.00000 0.00211 0.00211 0.00629 D69 -3.13761 -0.00001 0.00000 0.00196 0.00196 -3.13565 D70 0.09329 -0.00016 0.00000 0.04636 0.04634 0.13963 D71 2.21586 -0.00015 0.00000 0.05208 0.05206 2.26792 D72 -1.99064 -0.00017 0.00000 0.05140 0.05143 -1.93921 D73 -2.00805 -0.00019 0.00000 0.05149 0.05150 -1.95656 D74 0.11452 -0.00018 0.00000 0.05721 0.05721 0.17173 D75 2.19120 -0.00019 0.00000 0.05653 0.05659 2.24780 D76 2.19509 -0.00016 0.00000 0.05046 0.05040 2.24549 D77 -1.96552 -0.00016 0.00000 0.05618 0.05612 -1.90940 D78 0.11116 -0.00017 0.00000 0.05549 0.05549 0.16666 D79 -0.00132 0.00000 0.00000 -0.00074 -0.00074 -0.00206 D80 3.14045 0.00000 0.00000 -0.00061 -0.00061 3.13984 D81 -0.00162 0.00001 0.00000 -0.00070 -0.00070 -0.00232 D82 3.14024 0.00000 0.00000 -0.00058 -0.00058 3.13966 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.105408 0.001800 NO RMS Displacement 0.024762 0.001200 NO Predicted change in Energy= 3.560683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012046 -0.056394 0.010183 2 6 0 0.003753 0.006152 1.565902 3 6 0 2.469633 -0.005478 0.643378 4 6 0 1.449483 0.057821 -0.532803 5 1 0 -0.455762 -0.992660 -0.302477 6 1 0 -0.626236 0.747894 -0.375634 7 1 0 1.651574 -0.732631 -1.243311 8 1 0 1.587886 1.003278 -1.043404 9 6 0 0.862242 -1.132930 1.995509 10 6 0 2.085784 -1.153824 1.511113 11 1 0 3.486930 -0.064957 0.285608 12 1 0 -0.993003 -0.033442 1.979839 13 6 0 2.235136 1.263260 1.514981 14 1 0 2.881520 1.222159 2.382015 15 1 0 2.499614 2.145109 0.944585 16 6 0 0.737390 1.323463 1.958916 17 1 0 0.665751 1.484828 3.026302 18 1 0 0.232218 2.145821 1.466667 19 6 0 2.793626 -2.357192 2.014000 20 6 0 0.651673 -2.326337 2.851912 21 8 0 1.863971 -3.022581 2.819176 22 8 0 3.897323 -2.759961 1.836079 23 8 0 -0.290576 -2.701645 3.471023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557056 0.000000 3 C 2.561691 2.632821 0.000000 4 C 1.563313 2.548993 1.558241 0.000000 5 H 1.082235 2.167861 3.229103 2.187811 0.000000 6 H 1.083034 2.171781 3.345200 2.193060 1.750411 7 H 2.190018 3.339580 2.181185 1.081886 2.322424 8 H 2.189232 3.211264 2.154136 1.083401 2.951142 9 C 2.421741 1.489656 2.383927 2.855713 2.652838 10 C 2.803218 2.383988 1.489631 2.459787 3.126426 11 H 3.509811 3.711702 1.080014 2.199105 4.092836 12 H 2.200533 1.080016 3.711705 3.505343 2.533316 13 C 3.009275 2.561636 1.557041 2.502749 3.953892 14 H 3.953860 3.228971 2.167857 3.450011 4.821760 15 H 3.468164 3.345219 2.171785 2.764456 4.487204 16 C 2.502643 1.558201 2.548998 2.884023 3.449918 17 H 3.454236 2.181167 3.339660 3.913797 4.298430 18 H 2.651558 2.154118 3.211218 3.136775 3.667867 19 C 4.144966 3.683690 2.741191 3.758352 4.217408 20 C 3.697105 2.741191 3.683610 4.216279 3.599344 21 O 4.495347 3.768864 3.768797 4.571263 4.387079 22 O 5.091791 4.783750 3.323855 4.420794 5.161988 23 O 4.364898 3.323895 4.783685 5.164598 4.145747 6 7 8 9 10 6 H 0.000000 7 H 2.851883 0.000000 8 H 2.326688 1.748542 0.000000 9 C 3.372742 3.357565 3.784830 0.000000 10 C 3.812007 2.820070 3.380317 1.316104 0.000000 11 H 4.244538 2.480306 2.552208 3.309580 2.156550 12 H 2.508637 4.227452 4.108013 2.156630 3.309666 13 C 3.468066 3.454316 2.651765 2.803118 2.421696 14 H 4.487082 4.298483 3.668090 3.126230 2.652727 15 H 3.669622 3.713145 2.467210 3.811951 3.372709 16 C 2.764215 3.913759 3.136843 2.459837 2.855809 17 H 3.712879 4.911066 4.200562 2.820249 3.357793 18 H 2.466823 4.200480 3.073059 3.380357 3.784883 19 C 5.200708 3.814912 4.700455 2.286788 1.483924 20 C 4.636918 4.506724 5.209253 1.483909 2.286745 21 O 5.533934 4.668275 5.585991 2.291870 2.291830 22 O 6.136718 4.316955 5.271327 3.447370 2.442735 23 O 5.177717 5.465703 6.134747 2.442744 3.447330 11 12 13 14 15 11 H 0.000000 12 H 4.789699 0.000000 13 C 2.200569 3.509759 0.000000 14 H 2.533399 4.092702 1.082242 0.000000 15 H 2.508672 4.244550 1.083032 1.750398 0.000000 16 C 3.505373 2.199066 1.563313 2.187822 2.193035 17 H 4.227563 2.480261 2.190012 2.322441 2.851766 18 H 4.107991 2.552195 2.189276 2.951239 2.326726 19 C 2.953363 4.442920 3.697106 3.599294 4.636896 20 C 4.442797 2.953445 4.144870 4.217208 5.200636 21 O 4.219065 4.219211 4.495233 4.386837 5.533819 22 O 3.136149 5.600880 4.364891 4.145743 5.177651 23 O 5.600763 3.136294 5.091737 5.161818 6.136698 16 17 18 19 20 16 C 0.000000 17 H 1.081889 0.000000 18 H 1.083412 1.748520 0.000000 19 C 4.216439 4.507075 5.209367 0.000000 20 C 3.758435 3.815179 4.700537 2.300219 0.000000 21 O 4.571360 4.668552 5.586079 1.398324 1.398390 22 O 5.164748 5.466070 6.134832 1.188287 3.428438 23 O 4.420936 4.317278 5.271497 3.428391 1.188271 21 22 23 21 O 0.000000 22 O 2.273756 0.000000 23 O 2.273758 4.496102 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 -1.789149 0.779338 1.287039 2 6 0 -1.084613 1.316363 0.006548 3 6 0 -1.084473 -1.316425 -0.006587 4 6 0 -1.890894 -0.778931 1.213618 5 1 0 -1.218312 1.076923 2.156993 6 1 0 -2.774042 1.222497 1.368037 7 1 0 -1.523297 -1.225206 2.128051 8 1 0 -2.923514 -1.082739 1.090509 9 6 0 0.251523 0.657961 -0.011325 10 6 0 0.251600 -0.657948 0.011272 11 1 0 -1.026531 -2.394874 -0.001976 12 1 0 -1.026831 2.394823 0.001960 13 6 0 -1.789036 -0.779431 -1.287057 14 1 0 -1.218100 -1.076840 -2.157016 15 1 0 -2.773839 -1.222760 -1.368173 16 6 0 -1.891117 0.778811 -1.213526 17 1 0 -1.523779 1.225213 -2.128004 18 1 0 -2.923781 1.082437 -1.090251 19 6 0 1.651580 -1.149961 0.014275 20 6 0 1.651450 1.150081 -0.014272 21 8 0 2.446908 0.000063 -0.000088 22 8 0 2.106044 -2.247845 0.026101 23 8 0 2.105897 2.247955 -0.026018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742418 0.7947927 0.6067994 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5969207049 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.714106029 A.U. after 12 cycles Convg = 0.4559D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375010 -0.000173371 -0.000189754 2 6 -0.000427771 -0.000177922 0.000096700 3 6 0.000467236 -0.000051321 0.000006800 4 6 -0.000149901 0.000142922 -0.000076096 5 1 -0.000300721 0.000281276 -0.000395526 6 1 0.000362178 0.000448109 0.000288648 7 1 -0.000072143 -0.000430749 0.000446046 8 1 -0.000051869 -0.000229464 -0.000467466 9 6 0.000031747 -0.000099794 -0.000060919 10 6 -0.000025933 -0.000001582 0.000118479 11 1 0.000075598 0.000098494 0.000202036 12 1 -0.000060538 -0.000154530 -0.000167877 13 6 -0.000329910 -0.000016166 0.000300270 14 1 0.000124128 0.000548288 -0.000080375 15 1 -0.000423922 -0.000140056 -0.000466409 16 6 0.000095300 0.000181320 -0.000082521 17 1 0.000278588 -0.000551231 0.000110802 18 1 0.000045524 0.000290254 0.000426639 19 6 -0.000013427 -0.000020764 -0.000095469 20 6 0.000040258 0.000068192 0.000079676 21 8 -0.000020117 0.000003745 -0.000007350 22 8 -0.000013062 0.000002505 0.000022533 23 8 -0.000006252 -0.000018155 -0.000008867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551231 RMS 0.000238352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304268 RMS 0.000130348 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 --- 0.00172 0.00455 0.00629 0.01514 0.01519 Eigenvalues --- 0.02151 0.02305 0.02402 0.03152 0.03257 Eigenvalues --- 0.04586 0.04667 0.04687 0.04766 0.04934 Eigenvalues --- 0.05012 0.05021 0.05586 0.05840 0.06953 Eigenvalues --- 0.07717 0.07781 0.08286 0.08295 0.09022 Eigenvalues --- 0.09095 0.09319 0.09764 0.11228 0.11321 Eigenvalues --- 0.11545 0.12333 0.14672 0.16059 0.21593 Eigenvalues --- 0.22306 0.23131 0.24077 0.24487 0.25310 Eigenvalues --- 0.25617 0.26477 0.27618 0.27997 0.29272 Eigenvalues --- 0.30171 0.33843 0.35275 0.36470 0.36795 Eigenvalues --- 0.36970 0.37119 0.37368 0.37751 0.37786 Eigenvalues --- 0.37835 0.38069 0.38087 0.38313 0.38532 Eigenvalues --- 0.59773 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00185 -0.00362 0.00024 -0.00024 0.00090 R6 R7 R8 R9 R10 1 -0.00039 0.00416 0.00416 0.00090 -0.00039 R11 R12 R13 R14 R15 1 0.00185 -0.00043 0.00053 0.00046 -0.00025 R16 R17 R18 R19 R20 1 -0.00025 0.00024 -0.00024 -0.00363 -0.00043 R21 R22 R23 R24 R25 1 0.00053 0.00013 0.00003 0.00013 0.00003 A1 A2 A3 A4 A5 1 -0.01332 -0.00657 0.01641 -0.00105 0.00253 A6 A7 A8 A9 A10 1 0.00233 -0.02415 0.00566 -0.00552 0.00117 A11 A12 A13 A14 A15 1 0.02058 0.00117 0.02057 0.00117 -0.00552 A16 A17 A18 A19 A20 1 0.00117 -0.02414 0.00567 0.00176 0.00373 A21 A22 A23 A24 A25 1 -0.00487 0.01292 -0.01283 -0.00111 -0.00088 A26 A27 A28 A29 A30 1 0.00006 -0.00004 -0.00088 0.00006 -0.00004 A31 A32 A33 A34 A35 1 -0.00657 0.01641 -0.01333 0.00233 -0.00105 A36 A37 A38 A39 A40 1 0.00253 0.00175 0.01292 -0.01282 0.00373 A41 A42 A43 A44 A45 1 -0.00487 -0.00111 0.00001 0.00004 -0.00005 A46 A47 A48 A49 D1 1 0.00001 0.00004 -0.00005 -0.00002 -0.10672 D2 D3 D4 D5 D6 1 -0.09559 -0.09684 -0.12028 -0.10915 -0.11040 D7 D8 D9 D10 D11 1 -0.11180 -0.10068 -0.10192 0.15391 0.17385 D12 D13 D14 D15 D16 1 0.17174 0.17111 0.19105 0.18895 0.16728 D17 D18 D19 D20 D21 1 0.18722 0.18512 -0.00748 0.02996 -0.01618 D22 D23 D24 D25 D26 1 0.02125 0.00106 0.03850 -0.09153 -0.10600 D27 D28 D29 D30 D31 1 -0.10438 -0.11231 -0.12677 -0.12516 -0.09559 D32 D33 D34 D35 D36 1 -0.11006 -0.10845 -0.11230 -0.12677 -0.12515 D37 D38 D39 D40 D41 1 -0.09559 -0.11006 -0.10845 -0.09153 -0.10600 D42 D43 D44 D45 D46 1 -0.10438 0.00104 0.03847 -0.01619 0.02124 D47 D48 D49 D50 D51 1 -0.00749 0.02994 -0.11039 -0.10191 -0.09683 D52 D53 D54 D55 D56 1 -0.12027 -0.11179 -0.10671 -0.10915 -0.10067 D57 D58 D59 D60 D61 1 -0.09558 0.04798 0.01964 0.01964 -0.00870 D62 D63 D64 D65 D66 1 -0.02853 -0.02901 0.00708 0.00660 -0.02852 D67 D68 D69 D70 D71 1 -0.02900 0.00708 0.00660 0.15390 0.17384 D72 D73 D74 D75 D76 1 0.17174 0.17110 0.19104 0.18894 0.16727 D77 D78 D79 D80 D81 1 0.18721 0.18511 -0.00244 -0.00201 -0.00244 D82 1 -0.00201 RFO step: Lambda0=2.553826371D-03 Lambda=-3.56696832D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.02474476 RMS(Int)= 0.00036749 Iteration 2 RMS(Cart)= 0.00043832 RMS(Int)= 0.00008115 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94241 0.00021 0.00000 0.00070 0.00070 2.94311 R2 2.95423 -0.00025 0.00000 -0.00124 -0.00126 2.95298 R3 2.04513 -0.00001 0.00000 0.00007 0.00007 2.04520 R4 2.04664 0.00002 0.00000 -0.00006 -0.00006 2.04657 R5 2.81504 0.00009 0.00000 0.00029 0.00031 2.81535 R6 2.04093 0.00000 0.00000 -0.00014 -0.00014 2.04080 R7 2.94457 0.00019 0.00000 0.00140 0.00139 2.94596 R8 2.94465 0.00017 0.00000 0.00138 0.00138 2.94603 R9 2.81499 0.00011 0.00000 0.00030 0.00032 2.81531 R10 2.04093 0.00000 0.00000 -0.00014 -0.00014 2.04079 R11 2.94238 0.00021 0.00000 0.00071 0.00070 2.94309 R12 2.04447 0.00001 0.00000 -0.00013 -0.00013 2.04434 R13 2.04733 0.00001 0.00000 0.00017 0.00017 2.04750 R14 2.48708 0.00008 0.00000 0.00015 0.00017 2.48724 R15 2.80418 -0.00001 0.00000 -0.00008 -0.00009 2.80410 R16 2.80421 -0.00002 0.00000 -0.00008 -0.00009 2.80412 R17 2.04514 -0.00001 0.00000 0.00007 0.00007 2.04521 R18 2.04663 0.00003 0.00000 -0.00006 -0.00006 2.04657 R19 2.95423 -0.00025 0.00000 -0.00124 -0.00126 2.95297 R20 2.04447 0.00001 0.00000 -0.00013 -0.00013 2.04434 R21 2.04735 0.00001 0.00000 0.00016 0.00016 2.04752 R22 2.64245 0.00001 0.00000 0.00004 0.00006 2.64251 R23 2.24554 -0.00002 0.00000 0.00001 0.00001 2.24554 R24 2.64257 -0.00001 0.00000 0.00002 0.00004 2.64261 R25 2.24551 0.00001 0.00000 0.00001 0.00001 2.24552 A1 1.91199 0.00006 0.00000 -0.00392 -0.00431 1.90768 A2 1.90452 0.00003 0.00000 -0.00193 -0.00184 1.90269 A3 1.90907 0.00000 0.00000 0.00491 0.00504 1.91411 A4 1.92428 -0.00006 0.00000 -0.00040 -0.00028 1.92400 A5 1.93071 -0.00007 0.00000 0.00065 0.00075 1.93145 A6 1.88287 0.00004 0.00000 0.00078 0.00072 1.88359 A7 1.83721 0.00003 0.00000 -0.00729 -0.00731 1.82990 A8 1.95207 0.00005 0.00000 0.00183 0.00189 1.95396 A9 1.86580 -0.00010 0.00000 -0.00182 -0.00191 1.86389 A10 1.97502 0.00001 0.00000 0.00040 0.00040 1.97542 A11 1.87798 -0.00006 0.00000 0.00609 0.00605 1.88403 A12 1.94857 0.00006 0.00000 0.00044 0.00050 1.94907 A13 1.87791 -0.00006 0.00000 0.00610 0.00606 1.88397 A14 1.94858 0.00005 0.00000 0.00044 0.00050 1.94907 A15 1.86589 -0.00009 0.00000 -0.00184 -0.00193 1.86397 A16 1.97494 0.00002 0.00000 0.00041 0.00042 1.97535 A17 1.83720 0.00003 0.00000 -0.00728 -0.00731 1.82989 A18 1.95214 0.00004 0.00000 0.00182 0.00188 1.95402 A19 1.92508 0.00007 0.00000 0.00064 0.00026 1.92534 A20 1.92768 -0.00005 0.00000 0.00110 0.00122 1.92890 A21 1.92504 -0.00008 0.00000 -0.00163 -0.00156 1.92349 A22 1.92169 0.00000 0.00000 0.00393 0.00405 1.92575 A23 1.88342 0.00002 0.00000 -0.00389 -0.00379 1.87962 A24 1.87992 0.00005 0.00000 -0.00026 -0.00032 1.87960 A25 2.02836 0.00000 0.00000 -0.00019 -0.00031 2.02805 A26 2.34567 0.00000 0.00000 -0.00006 0.00002 2.34569 A27 1.90876 0.00000 0.00000 -0.00002 -0.00001 1.90875 A28 2.02831 0.00001 0.00000 -0.00018 -0.00031 2.02800 A29 2.34569 0.00000 0.00000 -0.00006 0.00002 2.34571 A30 1.90880 -0.00001 0.00000 -0.00002 -0.00002 1.90878 A31 1.90453 0.00003 0.00000 -0.00193 -0.00184 1.90269 A32 1.90909 -0.00001 0.00000 0.00491 0.00504 1.91413 A33 1.91201 0.00006 0.00000 -0.00392 -0.00431 1.90770 A34 1.88284 0.00004 0.00000 0.00079 0.00073 1.88357 A35 1.92429 -0.00006 0.00000 -0.00040 -0.00028 1.92400 A36 1.93067 -0.00006 0.00000 0.00065 0.00075 1.93143 A37 1.92506 0.00007 0.00000 0.00064 0.00026 1.92532 A38 1.92171 0.00000 0.00000 0.00393 0.00405 1.92576 A39 1.88343 0.00002 0.00000 -0.00389 -0.00380 1.87964 A40 1.92767 -0.00005 0.00000 0.00110 0.00123 1.92890 A41 1.92509 -0.00008 0.00000 -0.00164 -0.00157 1.92353 A42 1.87987 0.00005 0.00000 -0.00025 -0.00031 1.87956 A43 1.83785 0.00000 0.00000 0.00001 0.00000 1.83785 A44 2.30121 0.00002 0.00000 0.00001 0.00002 2.30123 A45 2.14413 -0.00002 0.00000 -0.00003 -0.00002 2.14411 A46 1.83785 0.00000 0.00000 0.00001 0.00000 1.83785 A47 2.30128 0.00001 0.00000 0.00000 0.00001 2.30128 A48 2.14406 -0.00001 0.00000 -0.00001 -0.00001 2.14405 A49 1.93149 0.00002 0.00000 -0.00001 0.00000 1.93149 D1 -1.02639 0.00020 0.00000 -0.03187 -0.03185 -1.05824 D2 3.10527 0.00014 0.00000 -0.02864 -0.02865 3.07662 D3 0.96742 0.00011 0.00000 -0.02909 -0.02916 0.93827 D4 1.08180 0.00019 0.00000 -0.03596 -0.03596 1.04584 D5 -1.06973 0.00013 0.00000 -0.03273 -0.03276 -1.10249 D6 3.07561 0.00009 0.00000 -0.03318 -0.03326 3.04235 D7 3.13786 0.00024 0.00000 -0.03330 -0.03324 3.10463 D8 0.98634 0.00019 0.00000 -0.03007 -0.03004 0.95630 D9 -1.15151 0.00015 0.00000 -0.03052 -0.03054 -1.18205 D10 0.13939 -0.00025 0.00000 0.04613 0.04610 0.18550 D11 2.26768 -0.00024 0.00000 0.05225 0.05221 2.31989 D12 -1.93941 -0.00026 0.00000 0.05158 0.05161 -1.88780 D13 -1.95677 -0.00029 0.00000 0.05124 0.05125 -1.90552 D14 0.17152 -0.00028 0.00000 0.05736 0.05736 0.22888 D15 2.24762 -0.00030 0.00000 0.05669 0.05676 2.30437 D16 2.24523 -0.00025 0.00000 0.05011 0.05006 2.29529 D17 -1.90967 -0.00024 0.00000 0.05623 0.05617 -1.85350 D18 0.16643 -0.00027 0.00000 0.05556 0.05556 0.22199 D19 0.98949 -0.00006 0.00000 -0.00234 -0.00242 0.98707 D20 -2.11808 -0.00011 0.00000 0.00885 0.00877 -2.10930 D21 3.12629 0.00003 0.00000 -0.00480 -0.00479 3.12150 D22 0.01872 -0.00003 0.00000 0.00640 0.00640 0.02513 D23 -0.99582 0.00006 0.00000 0.00046 0.00054 -0.99528 D24 2.17979 0.00001 0.00000 0.01166 0.01174 2.19153 D25 -1.13796 0.00018 0.00000 -0.02735 -0.02726 -1.16522 D26 3.01342 0.00020 0.00000 -0.03178 -0.03170 2.98172 D27 0.96605 0.00014 0.00000 -0.03140 -0.03136 0.93469 D28 0.82813 0.00015 0.00000 -0.03375 -0.03377 0.79436 D29 -1.30368 0.00017 0.00000 -0.03818 -0.03820 -1.34188 D30 2.93213 0.00010 0.00000 -0.03779 -0.03786 2.89427 D31 3.00520 0.00015 0.00000 -0.02868 -0.02864 2.97655 D32 0.87339 0.00017 0.00000 -0.03311 -0.03308 0.84031 D33 -1.17399 0.00011 0.00000 -0.03272 -0.03274 -1.20673 D34 0.82836 0.00014 0.00000 -0.03379 -0.03380 0.79456 D35 -1.30346 0.00016 0.00000 -0.03821 -0.03824 -1.34170 D36 2.93231 0.00010 0.00000 -0.03782 -0.03789 2.89442 D37 3.00528 0.00015 0.00000 -0.02869 -0.02866 2.97662 D38 0.87346 0.00018 0.00000 -0.03312 -0.03309 0.84036 D39 -1.17396 0.00011 0.00000 -0.03272 -0.03275 -1.20670 D40 -1.13772 0.00018 0.00000 -0.02740 -0.02731 -1.16502 D41 3.01364 0.00020 0.00000 -0.03182 -0.03174 2.98191 D42 0.96623 0.00014 0.00000 -0.03143 -0.03139 0.93484 D43 -0.99589 0.00006 0.00000 0.00047 0.00055 -0.99534 D44 2.17965 0.00001 0.00000 0.01167 0.01175 2.19141 D45 3.12632 0.00003 0.00000 -0.00480 -0.00480 3.12152 D46 0.01868 -0.00003 0.00000 0.00640 0.00640 0.02508 D47 0.98949 -0.00005 0.00000 -0.00235 -0.00243 0.98706 D48 -2.11815 -0.00011 0.00000 0.00885 0.00878 -2.10937 D49 3.07541 0.00009 0.00000 -0.03314 -0.03323 3.04219 D50 -1.15172 0.00015 0.00000 -0.03048 -0.03050 -1.18222 D51 0.96720 0.00011 0.00000 -0.02904 -0.02912 0.93808 D52 1.08165 0.00019 0.00000 -0.03593 -0.03593 1.04572 D53 3.13770 0.00025 0.00000 -0.03327 -0.03320 3.10449 D54 -1.02657 0.00021 0.00000 -0.03183 -0.03182 -1.05838 D55 -1.06981 0.00012 0.00000 -0.03271 -0.03274 -1.10255 D56 0.98624 0.00018 0.00000 -0.03005 -0.03002 0.95622 D57 3.10516 0.00014 0.00000 -0.02861 -0.02863 3.07653 D58 0.04366 -0.00007 0.00000 0.01436 0.01436 0.05801 D59 -3.12365 -0.00003 0.00000 0.00587 0.00587 -3.11778 D60 -3.12370 -0.00003 0.00000 0.00588 0.00588 -3.11782 D61 -0.00782 0.00001 0.00000 -0.00260 -0.00260 -0.01042 D62 3.11568 0.00004 0.00000 -0.00854 -0.00855 3.10714 D63 -0.02634 0.00005 0.00000 -0.00868 -0.00869 -0.03503 D64 0.00644 -0.00001 0.00000 0.00211 0.00210 0.00855 D65 -3.13558 -0.00001 0.00000 0.00196 0.00197 -3.13362 D66 3.11559 0.00005 0.00000 -0.00852 -0.00853 3.10706 D67 -0.02635 0.00004 0.00000 -0.00868 -0.00868 -0.03503 D68 0.00629 -0.00001 0.00000 0.00213 0.00213 0.00842 D69 -3.13565 -0.00001 0.00000 0.00198 0.00198 -3.13367 D70 0.13963 -0.00025 0.00000 0.04609 0.04606 0.18569 D71 2.26792 -0.00024 0.00000 0.05220 0.05217 2.32009 D72 -1.93921 -0.00026 0.00000 0.05154 0.05157 -1.88763 D73 -1.95656 -0.00029 0.00000 0.05121 0.05121 -1.90535 D74 0.17173 -0.00027 0.00000 0.05732 0.05732 0.22905 D75 2.24780 -0.00030 0.00000 0.05666 0.05672 2.30452 D76 2.24549 -0.00025 0.00000 0.05006 0.05001 2.29550 D77 -1.90940 -0.00024 0.00000 0.05618 0.05612 -1.85329 D78 0.16666 -0.00027 0.00000 0.05552 0.05552 0.22218 D79 -0.00206 0.00000 0.00000 -0.00075 -0.00075 -0.00281 D80 3.13984 0.00000 0.00000 -0.00061 -0.00061 3.13923 D81 -0.00232 0.00001 0.00000 -0.00071 -0.00071 -0.00302 D82 3.13966 0.00001 0.00000 -0.00058 -0.00058 3.13907 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.105958 0.001800 NO RMS Displacement 0.024764 0.001200 NO Predicted change in Energy= 5.145899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014820 -0.074676 0.013751 2 6 0 0.004924 0.008160 1.568847 3 6 0 2.468435 -0.007348 0.640351 4 6 0 1.442210 0.077328 -0.530152 5 1 0 -0.427530 -1.030056 -0.283284 6 1 0 -0.654563 0.703075 -0.384649 7 1 0 1.652089 -0.683565 -1.269962 8 1 0 1.565035 1.042650 -1.006616 9 6 0 0.864388 -1.129504 2.000820 10 6 0 2.083639 -1.157296 1.505827 11 1 0 3.483529 -0.069723 0.277077 12 1 0 -0.989833 -0.027543 1.987729 13 6 0 2.243908 1.252639 1.527796 14 1 0 2.869762 1.180248 2.407790 15 1 0 2.538200 2.140353 0.981681 16 6 0 0.738745 1.332543 1.940060 17 1 0 0.645791 1.529624 2.999706 18 1 0 0.248013 2.140515 1.410596 19 6 0 2.790461 -2.362262 2.006176 20 6 0 0.654818 -2.321232 2.859725 21 8 0 1.863953 -3.022584 2.819166 22 8 0 3.891337 -2.769598 1.821286 23 8 0 -0.284609 -2.691994 3.485834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557426 0.000000 3 C 2.561975 2.632724 0.000000 4 C 1.562648 2.544872 1.558970 0.000000 5 H 1.082271 2.166863 3.207124 2.187046 0.000000 6 H 1.083000 2.175770 3.362803 2.192986 1.750874 7 H 2.190262 3.354173 2.184717 1.081817 2.327746 8 H 2.187580 3.183885 2.152006 1.083490 2.964731 9 C 2.415391 1.489819 2.383921 2.862890 2.626037 10 C 2.793186 2.383971 1.489798 2.465956 3.085948 11 H 3.508249 3.711527 1.079942 2.200051 4.066033 12 H 2.202150 1.079943 3.711530 3.502222 2.545333 13 C 3.025880 2.561926 1.557414 2.501845 3.953137 14 H 3.953109 3.207010 2.166861 3.447585 4.795775 15 H 3.515843 3.362811 2.175773 2.782607 4.521856 16 C 2.501758 1.558937 2.544873 2.858736 3.447511 17 H 3.453421 2.184702 3.354232 3.899147 4.299071 18 H 2.631982 2.151993 3.183844 3.073979 3.657609 19 C 4.131877 3.683663 2.741313 3.768599 4.167957 20 C 3.687140 2.741313 3.683597 4.226623 3.566107 21 O 4.482221 3.768913 3.768857 4.583149 4.341228 22 O 5.078174 4.783709 3.324047 4.430855 5.109582 23 O 4.356433 3.324079 4.783655 5.174862 4.121737 6 7 8 9 10 6 H 0.000000 7 H 2.833230 0.000000 8 H 2.329972 1.748356 0.000000 9 C 3.369869 3.393722 3.775425 0.000000 10 C 3.812168 2.848800 3.379510 1.316192 0.000000 11 H 4.261326 2.474733 2.562394 3.309732 2.156928 12 H 2.504872 4.245312 4.079064 2.156995 3.309804 13 C 3.515765 3.453489 2.632150 2.793105 2.415359 14 H 4.521755 4.299115 3.657788 3.085791 2.625955 15 H 3.758505 3.718817 2.470896 3.812120 3.369844 16 C 2.782411 3.899119 3.074035 2.466000 2.862970 17 H 3.718597 4.913340 4.139175 2.848952 3.393910 18 H 2.470583 4.139112 2.963573 3.379543 3.775467 19 C 5.194277 3.853180 4.708716 2.286805 1.483876 20 C 4.624594 4.553111 5.205074 1.483864 2.286769 21 O 5.521584 4.715599 5.590357 2.291849 2.291816 22 O 6.131135 4.349895 5.286015 3.447399 2.442704 23 O 5.161782 5.513818 6.127876 2.442711 3.447365 11 12 13 14 15 11 H 0.000000 12 H 4.789476 0.000000 13 C 2.202181 3.508202 0.000000 14 H 2.545403 4.065917 1.082276 0.000000 15 H 2.504905 4.261328 1.082998 1.750863 0.000000 16 C 3.502243 2.200020 1.562646 2.187052 2.192963 17 H 4.245395 2.474698 2.190255 2.327761 2.833130 18 H 4.079042 2.562385 2.187614 2.964806 2.330005 19 C 2.953957 4.443183 3.687150 3.566085 4.624583 20 C 4.443081 2.954025 4.131803 4.167803 5.194219 21 O 4.219554 4.219675 4.482136 4.341046 5.521493 22 O 3.136912 5.601106 4.356438 4.121758 5.161738 23 O 5.601009 3.137031 5.078134 5.109452 6.131119 16 17 18 19 20 16 C 0.000000 17 H 1.081819 0.000000 18 H 1.083499 1.748338 0.000000 19 C 4.226759 4.553404 5.205166 0.000000 20 C 3.768673 3.853410 4.708784 2.300261 0.000000 21 O 4.583236 4.715837 5.590432 1.398355 1.398409 22 O 5.174988 5.514123 6.127943 1.188291 3.428475 23 O 4.430979 4.350176 5.286156 3.428436 1.188277 21 22 23 21 O 0.000000 22 O 2.273774 0.000000 23 O 2.273776 4.496140 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 -1.772265 0.777302 1.297967 2 6 0 -1.084694 1.316308 0.008668 3 6 0 -1.084578 -1.316359 -0.008704 4 6 0 -1.907615 -0.776401 1.200197 5 1 0 -1.171968 1.047466 2.157017 6 1 0 -2.745084 1.239213 1.412638 7 1 0 -1.578167 -1.244238 2.118303 8 1 0 -2.943437 -1.052697 1.043083 9 6 0 0.251545 0.657929 -0.015066 10 6 0 0.251609 -0.657919 0.015016 11 1 0 -1.027230 -2.394758 -0.002328 12 1 0 -1.027477 2.394716 0.002310 13 6 0 -1.772183 -0.777373 -1.297979 14 1 0 -1.171819 -1.047387 -2.157035 15 1 0 -2.744927 -1.239418 -1.412738 16 6 0 -1.907806 0.776297 -1.200116 17 1 0 -1.578582 1.244231 -2.118256 18 1 0 -2.943655 1.052442 -1.042859 19 6 0 1.651538 -1.149925 0.018993 20 6 0 1.651431 1.150023 -0.018992 21 8 0 2.446892 0.000051 -0.000073 22 8 0 2.106017 -2.247757 0.034719 23 8 0 2.105896 2.247847 -0.034651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2754765 0.7947890 0.6069114 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.7371069494 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.713584993 A.U. after 12 cycles Convg = 0.5782D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483965 -0.000216843 -0.000235682 2 6 -0.000499032 -0.000231169 0.000103796 3 6 0.000551943 -0.000057141 0.000037307 4 6 -0.000162878 0.000182873 -0.000089555 5 1 -0.000432353 0.000371583 -0.000543761 6 1 0.000463793 0.000630454 0.000393525 7 1 -0.000075617 -0.000617799 0.000595868 8 1 -0.000057246 -0.000312428 -0.000663828 9 6 0.000044301 -0.000129912 -0.000082380 10 6 -0.000029410 -0.000002083 0.000157731 11 1 0.000106175 0.000133502 0.000278193 12 1 -0.000087579 -0.000209155 -0.000233209 13 6 -0.000426264 -0.000035469 0.000380925 14 1 0.000195203 0.000754165 -0.000099278 15 1 -0.000556589 -0.000173485 -0.000655192 16 6 0.000090291 0.000214086 -0.000114876 17 1 0.000363895 -0.000761417 0.000186464 18 1 0.000040489 0.000417627 0.000599211 19 6 -0.000035344 -0.000034359 -0.000125867 20 6 0.000053281 0.000094648 0.000100619 21 8 -0.000016747 0.000003401 -0.000006108 22 8 -0.000009874 0.000002891 0.000029618 23 8 -0.000004401 -0.000023972 -0.000013521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761417 RMS 0.000320067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000416966 RMS 0.000177726 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 --- 0.00190 0.00454 0.00629 0.01514 0.01519 Eigenvalues --- 0.02152 0.02305 0.02402 0.03151 0.03256 Eigenvalues --- 0.04586 0.04666 0.04686 0.04765 0.04930 Eigenvalues --- 0.05012 0.05021 0.05582 0.05840 0.06953 Eigenvalues --- 0.07716 0.07781 0.08286 0.08294 0.09022 Eigenvalues --- 0.09094 0.09318 0.09763 0.11225 0.11318 Eigenvalues --- 0.11544 0.12331 0.14671 0.16050 0.21589 Eigenvalues --- 0.22299 0.23130 0.24060 0.24414 0.25258 Eigenvalues --- 0.25616 0.26471 0.27596 0.27975 0.29212 Eigenvalues --- 0.30151 0.33841 0.35269 0.36468 0.36795 Eigenvalues --- 0.36970 0.37119 0.37368 0.37746 0.37786 Eigenvalues --- 0.37833 0.38069 0.38087 0.38312 0.38532 Eigenvalues --- 0.59746 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00319 -0.00495 0.00016 -0.00019 0.00127 R6 R7 R8 R9 R10 1 -0.00055 0.00529 0.00529 0.00127 -0.00055 R11 R12 R13 R14 R15 1 0.00320 -0.00044 0.00054 0.00064 -0.00034 R16 R17 R18 R19 R20 1 -0.00034 0.00016 -0.00019 -0.00495 -0.00044 R21 R22 R23 R24 R25 1 0.00054 0.00016 0.00004 0.00016 0.00004 A1 A2 A3 A4 A5 1 -0.01538 -0.00589 0.01742 -0.00120 0.00266 A6 A7 A8 A9 A10 1 0.00268 -0.02462 0.00719 -0.00733 0.00164 A11 A12 A13 A14 A15 1 0.01956 0.00209 0.01956 0.00209 -0.00733 A16 A17 A18 A19 A20 1 0.00164 -0.02462 0.00719 0.00026 0.00462 A21 A22 A23 A24 A25 1 -0.00588 0.01415 -0.01262 -0.00100 -0.00107 A26 A27 A28 A29 A30 1 -0.00001 -0.00007 -0.00107 -0.00001 -0.00007 A31 A32 A33 A34 A35 1 -0.00589 0.01742 -0.01538 0.00268 -0.00120 A36 A37 A38 A39 A40 1 0.00266 0.00025 0.01415 -0.01262 0.00462 A41 A42 A43 A44 A45 1 -0.00588 -0.00100 0.00004 0.00004 -0.00008 A46 A47 A48 A49 D1 1 0.00004 0.00004 -0.00008 -0.00004 -0.10507 D2 D3 D4 D5 D6 1 -0.09514 -0.09724 -0.11946 -0.10953 -0.11163 D7 D8 D9 D10 D11 1 -0.10957 -0.09965 -0.10175 0.15278 0.17394 D12 D13 D14 D15 D16 1 0.17189 0.17039 0.19155 0.18949 0.16613 D17 D18 D19 D20 D21 1 0.18729 0.18524 -0.00859 0.02854 -0.01535 D22 D23 D24 D25 D26 1 0.02178 0.00286 0.04000 -0.08996 -0.10549 D27 D28 D29 D30 D31 1 -0.10474 -0.11270 -0.12822 -0.12747 -0.09527 D32 D33 D34 D35 D36 1 -0.11080 -0.11004 -0.11269 -0.12822 -0.12747 D37 D38 D39 D40 D41 1 -0.09527 -0.11080 -0.11004 -0.08996 -0.10549 D42 D43 D44 D45 D46 1 -0.10474 0.00286 0.03998 -0.01536 0.02177 D47 D48 D49 D50 D51 1 -0.00860 0.02853 -0.11163 -0.10174 -0.09724 D52 D53 D54 D55 D56 1 -0.11946 -0.10957 -0.10507 -0.10953 -0.09965 D57 D58 D59 D60 D61 1 -0.09514 0.04740 0.01929 0.01929 -0.00882 D62 D63 D64 D65 D66 1 -0.02816 -0.02867 0.00717 0.00666 -0.02816 D67 D68 D69 D70 D71 1 -0.02867 0.00717 0.00667 0.15278 0.17394 D72 D73 D74 D75 D76 1 0.17188 0.17039 0.19154 0.18949 0.16613 D77 D78 D79 D80 D81 1 0.18728 0.18523 -0.00247 -0.00202 -0.00247 D82 1 -0.00202 RFO step: Lambda0=3.186248675D-03 Lambda=-5.71946963D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.191 Iteration 1 RMS(Cart)= 0.02472978 RMS(Int)= 0.00036885 Iteration 2 RMS(Cart)= 0.00043902 RMS(Int)= 0.00008012 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94311 0.00027 0.00000 0.00118 0.00117 2.94428 R2 2.95298 -0.00030 0.00000 -0.00170 -0.00171 2.95126 R3 2.04520 -0.00001 0.00000 0.00004 0.00004 2.04523 R4 2.04657 0.00003 0.00000 -0.00005 -0.00005 2.04653 R5 2.81535 0.00012 0.00000 0.00042 0.00043 2.81578 R6 2.04080 0.00000 0.00000 -0.00019 -0.00019 2.04061 R7 2.94596 0.00023 0.00000 0.00179 0.00179 2.94775 R8 2.94603 0.00021 0.00000 0.00178 0.00177 2.94780 R9 2.81531 0.00013 0.00000 0.00042 0.00044 2.81575 R10 2.04079 0.00000 0.00000 -0.00019 -0.00019 2.04060 R11 2.94309 0.00027 0.00000 0.00118 0.00118 2.94426 R12 2.04434 0.00001 0.00000 -0.00013 -0.00013 2.04420 R13 2.04750 0.00001 0.00000 0.00017 0.00017 2.04767 R14 2.48724 0.00009 0.00000 0.00021 0.00023 2.48747 R15 2.80410 -0.00002 0.00000 -0.00011 -0.00011 2.80398 R16 2.80412 -0.00003 0.00000 -0.00011 -0.00012 2.80400 R17 2.04521 -0.00002 0.00000 0.00004 0.00004 2.04524 R18 2.04657 0.00004 0.00000 -0.00005 -0.00005 2.04652 R19 2.95297 -0.00030 0.00000 -0.00170 -0.00172 2.95126 R20 2.04434 0.00001 0.00000 -0.00013 -0.00013 2.04421 R21 2.04752 0.00000 0.00000 0.00017 0.00017 2.04768 R22 2.64251 0.00000 0.00000 0.00004 0.00006 2.64257 R23 2.24554 -0.00001 0.00000 0.00001 0.00001 2.24555 R24 2.64261 -0.00002 0.00000 0.00003 0.00004 2.64265 R25 2.24552 0.00000 0.00000 0.00002 0.00002 2.24553 A1 1.90768 0.00008 0.00000 -0.00451 -0.00489 1.90279 A2 1.90269 0.00004 0.00000 -0.00173 -0.00164 1.90105 A3 1.91411 -0.00001 0.00000 0.00522 0.00536 1.91946 A4 1.92400 -0.00008 0.00000 -0.00049 -0.00038 1.92362 A5 1.93145 -0.00008 0.00000 0.00066 0.00076 1.93222 A6 1.88359 0.00004 0.00000 0.00093 0.00087 1.88446 A7 1.82990 0.00005 0.00000 -0.00743 -0.00746 1.82244 A8 1.95396 0.00006 0.00000 0.00234 0.00241 1.95637 A9 1.86389 -0.00011 0.00000 -0.00243 -0.00251 1.86138 A10 1.97542 0.00001 0.00000 0.00056 0.00057 1.97599 A11 1.88403 -0.00008 0.00000 0.00575 0.00570 1.88973 A12 1.94907 0.00006 0.00000 0.00074 0.00080 1.94987 A13 1.88397 -0.00008 0.00000 0.00576 0.00571 1.88968 A14 1.94907 0.00006 0.00000 0.00074 0.00080 1.94987 A15 1.86397 -0.00011 0.00000 -0.00245 -0.00253 1.86144 A16 1.97535 0.00002 0.00000 0.00057 0.00058 1.97593 A17 1.82989 0.00004 0.00000 -0.00743 -0.00746 1.82244 A18 1.95402 0.00005 0.00000 0.00233 0.00240 1.95642 A19 1.92534 0.00010 0.00000 0.00024 -0.00013 1.92521 A20 1.92890 -0.00007 0.00000 0.00137 0.00150 1.93040 A21 1.92349 -0.00010 0.00000 -0.00202 -0.00195 1.92154 A22 1.92575 -0.00001 0.00000 0.00432 0.00445 1.93019 A23 1.87962 0.00002 0.00000 -0.00386 -0.00377 1.87586 A24 1.87960 0.00006 0.00000 -0.00021 -0.00026 1.87934 A25 2.02805 0.00001 0.00000 -0.00021 -0.00033 2.02771 A26 2.34569 0.00000 0.00000 -0.00011 -0.00003 2.34566 A27 1.90875 -0.00001 0.00000 -0.00003 -0.00002 1.90873 A28 2.02800 0.00002 0.00000 -0.00020 -0.00032 2.02768 A29 2.34571 0.00000 0.00000 -0.00011 -0.00003 2.34568 A30 1.90878 -0.00002 0.00000 -0.00003 -0.00003 1.90875 A31 1.90269 0.00004 0.00000 -0.00173 -0.00164 1.90105 A32 1.91413 -0.00001 0.00000 0.00522 0.00535 1.91948 A33 1.90770 0.00008 0.00000 -0.00451 -0.00490 1.90280 A34 1.88357 0.00004 0.00000 0.00093 0.00087 1.88445 A35 1.92400 -0.00008 0.00000 -0.00049 -0.00038 1.92363 A36 1.93143 -0.00007 0.00000 0.00067 0.00077 1.93220 A37 1.92532 0.00010 0.00000 0.00024 -0.00013 1.92519 A38 1.92576 -0.00001 0.00000 0.00432 0.00444 1.93021 A39 1.87964 0.00002 0.00000 -0.00386 -0.00377 1.87587 A40 1.92890 -0.00007 0.00000 0.00138 0.00150 1.93039 A41 1.92353 -0.00011 0.00000 -0.00203 -0.00196 1.92157 A42 1.87956 0.00006 0.00000 -0.00020 -0.00025 1.87931 A43 1.83785 0.00000 0.00000 0.00003 0.00001 1.83786 A44 2.30123 0.00002 0.00000 0.00001 0.00002 2.30125 A45 2.14411 -0.00002 0.00000 -0.00004 -0.00003 2.14408 A46 1.83785 0.00000 0.00000 0.00003 0.00001 1.83786 A47 2.30128 0.00001 0.00000 0.00000 0.00001 2.30129 A48 2.14405 -0.00001 0.00000 -0.00003 -0.00002 2.14403 A49 1.93149 0.00002 0.00000 -0.00002 -0.00001 1.93148 D1 -1.05824 0.00028 0.00000 -0.03129 -0.03127 -1.08951 D2 3.07662 0.00020 0.00000 -0.02846 -0.02848 3.04814 D3 0.93827 0.00016 0.00000 -0.02920 -0.02926 0.90900 D4 1.04584 0.00025 0.00000 -0.03567 -0.03567 1.01017 D5 -1.10249 0.00018 0.00000 -0.03285 -0.03288 -1.13536 D6 3.04235 0.00013 0.00000 -0.03358 -0.03366 3.00869 D7 3.10463 0.00032 0.00000 -0.03253 -0.03247 3.07216 D8 0.95630 0.00025 0.00000 -0.02971 -0.02968 0.92662 D9 -1.18205 0.00021 0.00000 -0.03044 -0.03046 -1.21251 D10 0.18550 -0.00035 0.00000 0.04574 0.04570 0.23120 D11 2.31989 -0.00033 0.00000 0.05229 0.05225 2.37215 D12 -1.88780 -0.00037 0.00000 0.05162 0.05164 -1.83616 D13 -1.90552 -0.00039 0.00000 0.05098 0.05099 -1.85453 D14 0.22888 -0.00038 0.00000 0.05753 0.05754 0.28642 D15 2.30437 -0.00042 0.00000 0.05686 0.05693 2.36130 D16 2.29529 -0.00035 0.00000 0.04972 0.04966 2.34495 D17 -1.85350 -0.00034 0.00000 0.05627 0.05621 -1.79729 D18 0.22199 -0.00037 0.00000 0.05560 0.05560 0.27759 D19 0.98707 -0.00006 0.00000 -0.00270 -0.00278 0.98429 D20 -2.10930 -0.00014 0.00000 0.00838 0.00831 -2.10100 D21 3.12150 0.00004 0.00000 -0.00450 -0.00449 3.11701 D22 0.02513 -0.00004 0.00000 0.00659 0.00659 0.03172 D23 -0.99528 0.00007 0.00000 0.00107 0.00115 -0.99412 D24 2.19153 -0.00001 0.00000 0.01216 0.01224 2.20377 D25 -1.16522 0.00025 0.00000 -0.02683 -0.02674 -1.19196 D26 2.98172 0.00027 0.00000 -0.03164 -0.03156 2.95016 D27 0.93469 0.00019 0.00000 -0.03154 -0.03150 0.90319 D28 0.79436 0.00021 0.00000 -0.03388 -0.03389 0.76047 D29 -1.34188 0.00023 0.00000 -0.03869 -0.03871 -1.38059 D30 2.89427 0.00015 0.00000 -0.03858 -0.03865 2.85562 D31 2.97655 0.00021 0.00000 -0.02857 -0.02854 2.94801 D32 0.84031 0.00023 0.00000 -0.03339 -0.03336 0.80695 D33 -1.20673 0.00016 0.00000 -0.03328 -0.03330 -1.24003 D34 0.79456 0.00020 0.00000 -0.03391 -0.03393 0.76063 D35 -1.34170 0.00023 0.00000 -0.03872 -0.03874 -1.38044 D36 2.89442 0.00015 0.00000 -0.03860 -0.03868 2.85574 D37 2.97662 0.00021 0.00000 -0.02859 -0.02855 2.94807 D38 0.84036 0.00024 0.00000 -0.03340 -0.03337 0.80700 D39 -1.20670 0.00016 0.00000 -0.03328 -0.03330 -1.24001 D40 -1.16502 0.00024 0.00000 -0.02687 -0.02678 -1.19180 D41 2.98191 0.00027 0.00000 -0.03168 -0.03160 2.95031 D42 0.93484 0.00019 0.00000 -0.03157 -0.03153 0.90331 D43 -0.99534 0.00007 0.00000 0.00108 0.00116 -0.99418 D44 2.19141 -0.00001 0.00000 0.01217 0.01225 2.20366 D45 3.12152 0.00004 0.00000 -0.00450 -0.00450 3.11702 D46 0.02508 -0.00004 0.00000 0.00659 0.00660 0.03168 D47 0.98706 -0.00006 0.00000 -0.00271 -0.00278 0.98428 D48 -2.10937 -0.00014 0.00000 0.00839 0.00831 -2.10106 D49 3.04219 0.00014 0.00000 -0.03355 -0.03363 3.00856 D50 -1.18222 0.00021 0.00000 -0.03041 -0.03043 -1.21265 D51 0.93808 0.00017 0.00000 -0.02916 -0.02922 0.90886 D52 1.04572 0.00026 0.00000 -0.03564 -0.03564 1.01008 D53 3.10449 0.00033 0.00000 -0.03250 -0.03244 3.07205 D54 -1.05838 0.00029 0.00000 -0.03125 -0.03124 -1.08962 D55 -1.10255 0.00017 0.00000 -0.03284 -0.03286 -1.13542 D56 0.95622 0.00024 0.00000 -0.02969 -0.02966 0.92656 D57 3.07653 0.00020 0.00000 -0.02845 -0.02846 3.04807 D58 0.05801 -0.00010 0.00000 0.01414 0.01414 0.07215 D59 -3.11778 -0.00004 0.00000 0.00574 0.00574 -3.11203 D60 -3.11782 -0.00004 0.00000 0.00575 0.00575 -3.11207 D61 -0.01042 0.00002 0.00000 -0.00265 -0.00265 -0.01307 D62 3.10714 0.00006 0.00000 -0.00840 -0.00841 3.09873 D63 -0.03503 0.00006 0.00000 -0.00855 -0.00856 -0.04359 D64 0.00855 -0.00001 0.00000 0.00214 0.00214 0.01069 D65 -3.13362 -0.00001 0.00000 0.00199 0.00199 -3.13163 D66 3.10706 0.00007 0.00000 -0.00838 -0.00839 3.09867 D67 -0.03503 0.00006 0.00000 -0.00855 -0.00856 -0.04358 D68 0.00842 -0.00001 0.00000 0.00217 0.00217 0.01058 D69 -3.13367 -0.00002 0.00000 0.00200 0.00200 -3.13167 D70 0.18569 -0.00035 0.00000 0.04570 0.04566 0.23135 D71 2.32009 -0.00033 0.00000 0.05225 0.05221 2.37230 D72 -1.88763 -0.00037 0.00000 0.05158 0.05161 -1.83602 D73 -1.90535 -0.00039 0.00000 0.05095 0.05095 -1.85439 D74 0.22905 -0.00038 0.00000 0.05750 0.05750 0.28656 D75 2.30452 -0.00041 0.00000 0.05683 0.05690 2.36141 D76 2.29550 -0.00035 0.00000 0.04968 0.04962 2.34512 D77 -1.85329 -0.00034 0.00000 0.05623 0.05617 -1.79712 D78 0.22218 -0.00037 0.00000 0.05556 0.05556 0.27774 D79 -0.00281 0.00000 0.00000 -0.00076 -0.00076 -0.00357 D80 3.13923 0.00001 0.00000 -0.00061 -0.00062 3.13861 D81 -0.00302 0.00001 0.00000 -0.00072 -0.00072 -0.00375 D82 3.13907 0.00001 0.00000 -0.00059 -0.00059 3.13849 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.106026 0.001800 NO RMS Displacement 0.024755 0.001200 NO Predicted change in Energy= 6.917768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017042 -0.092628 0.017340 2 6 0 0.006025 0.010177 1.571820 3 6 0 2.467303 -0.009216 0.637288 4 6 0 1.434488 0.096816 -0.526913 5 1 0 -0.398081 -1.065650 -0.264426 6 1 0 -0.680992 0.657963 -0.393291 7 1 0 1.651174 -0.633019 -1.295392 8 1 0 1.541238 1.080750 -0.968075 9 6 0 0.866561 -1.126114 2.006061 10 6 0 2.081468 -1.160736 1.500611 11 1 0 3.480054 -0.074449 0.268318 12 1 0 -0.986646 -0.021414 1.995691 13 6 0 2.252069 1.241983 1.540423 14 1 0 2.856260 1.139077 2.432458 15 1 0 2.575167 2.134575 1.019154 16 6 0 0.740626 1.341260 1.920832 17 1 0 0.626926 1.574530 2.970991 18 1 0 0.265380 2.133447 1.354490 19 6 0 2.787263 -2.367247 1.998493 20 6 0 0.657995 -2.316193 2.867388 21 8 0 1.863937 -3.022583 2.819158 22 8 0 3.885300 -2.779082 1.806776 23 8 0 -0.278590 -2.682492 3.500362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558046 0.000000 3 C 2.561887 2.632796 0.000000 4 C 1.561742 2.540214 1.559908 0.000000 5 H 1.082292 2.166219 3.184269 2.185986 0.000000 6 H 1.082975 2.180202 3.379199 2.192715 1.751424 7 H 2.190487 3.367658 2.188710 1.081746 2.334418 8 H 2.185429 3.155008 2.150073 1.083581 2.977099 9 C 2.409120 1.490049 2.383983 2.869504 2.599633 10 C 2.782928 2.384025 1.490031 2.472018 3.045088 11 H 3.506137 3.711490 1.079842 2.201378 4.038097 12 H 2.204331 1.079843 3.711492 3.498485 2.558313 13 C 3.041353 2.561844 1.558037 2.500744 3.950436 14 H 3.950412 3.184173 2.166218 3.444651 4.767048 15 H 3.561406 3.379201 2.180205 2.800702 4.552936 16 C 2.500675 1.559882 2.540213 2.832232 3.444593 17 H 3.452269 2.188698 3.367701 3.882154 4.299897 18 H 2.612114 2.150064 3.154972 3.009045 3.646271 19 C 4.118614 3.683678 2.741453 3.778793 4.118419 20 C 3.677321 2.741452 3.683624 4.236370 3.533754 21 O 4.469105 3.768995 3.768950 4.594700 4.295906 22 O 5.064325 4.783717 3.324241 4.441101 5.056984 23 O 4.348246 3.324267 4.783673 5.184412 4.099035 6 7 8 9 10 6 H 0.000000 7 H 2.814147 0.000000 8 H 2.333974 1.748207 0.000000 9 C 3.366711 3.429046 3.764429 0.000000 10 C 3.811262 2.877720 3.377946 1.316312 0.000000 11 H 4.276501 2.470221 2.573355 3.309999 2.157454 12 H 2.502442 4.261852 4.048318 2.157509 3.310058 13 C 3.561345 3.452326 2.612247 2.782864 2.409098 14 H 4.552855 4.299933 3.646411 3.044964 2.599573 15 H 3.844211 3.724307 2.475608 3.811221 3.366692 16 C 2.800546 3.882135 3.009091 2.472055 2.869569 17 H 3.724129 4.911658 4.073822 2.877845 3.429197 18 H 2.475361 4.073774 2.851367 3.377973 3.764462 19 C 5.186649 3.892033 4.716120 2.286825 1.483813 20 C 4.611997 4.598719 5.199050 1.483803 2.286796 21 O 5.508441 4.762857 5.593265 2.291830 2.291803 22 O 6.124100 4.384102 5.300258 3.447435 2.442661 23 O 5.145979 5.560898 6.118880 2.442666 3.447407 11 12 13 14 15 11 H 0.000000 12 H 4.789367 0.000000 13 C 2.204357 3.506097 0.000000 14 H 2.558372 4.037998 1.082296 0.000000 15 H 2.502470 4.276497 1.082974 1.751416 0.000000 16 C 3.498499 2.201353 1.561738 2.185989 2.192695 17 H 4.261914 2.470195 2.190480 2.334431 2.814064 18 H 4.048296 2.573351 2.185454 2.977154 2.334003 19 C 2.954723 4.443572 3.677337 3.533751 4.611994 20 C 4.443490 2.954777 4.118559 4.118303 5.186603 21 O 4.220203 4.220301 4.469042 4.295772 5.508370 22 O 3.137853 5.601453 4.348259 4.099070 5.145952 23 O 5.601375 3.137947 5.064297 5.056886 6.124088 16 17 18 19 20 16 C 0.000000 17 H 1.081747 0.000000 18 H 1.083588 1.748193 0.000000 19 C 4.236482 4.598958 5.199123 0.000000 20 C 3.778857 3.892226 4.716175 2.300298 0.000000 21 O 4.594774 4.763056 5.593325 1.398387 1.398432 22 O 5.184516 5.561145 6.118932 1.188296 3.428507 23 O 4.441205 4.384339 5.300372 3.428476 1.188285 21 22 23 21 O 0.000000 22 O 2.273789 0.000000 23 O 2.273791 4.496170 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 -1.755558 0.774807 1.308465 2 6 0 -1.084785 1.316335 0.010653 3 6 0 -1.084691 -1.316375 -0.010685 4 6 0 -1.924117 -0.773021 1.186580 5 1 0 -1.127121 1.017005 2.155673 6 1 0 -2.715364 1.254057 1.456548 7 1 0 -1.633968 -1.261212 2.107263 8 1 0 -2.961590 -1.020660 0.995604 9 6 0 0.251565 0.657892 -0.018805 10 6 0 0.251616 -0.657884 0.018761 11 1 0 -1.028088 -2.394699 -0.002265 12 1 0 -1.028286 2.394665 0.002246 13 6 0 -1.755502 -0.774860 -1.308472 14 1 0 -1.127020 -1.016932 -2.155689 15 1 0 -2.715244 -1.254212 -1.456620 16 6 0 -1.924276 0.772934 -1.186511 17 1 0 -1.634316 1.261196 -2.107217 18 1 0 -2.961764 1.020450 -0.995416 19 6 0 1.651484 -1.149866 0.023678 20 6 0 1.651398 1.149944 -0.023679 21 8 0 2.446870 0.000041 -0.000059 22 8 0 2.105987 -2.247633 0.043270 23 8 0 2.105889 2.247705 -0.043216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2770303 0.7947822 0.6070537 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9126777453 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.712883753 A.U. after 12 cycles Convg = 0.6792D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584108 -0.000267114 -0.000256931 2 6 -0.000513240 -0.000278437 0.000081615 3 6 0.000576387 -0.000053451 0.000088110 4 6 -0.000137376 0.000232600 -0.000101754 5 1 -0.000594535 0.000463782 -0.000707574 6 1 0.000556937 0.000832598 0.000511026 7 1 -0.000064512 -0.000836068 0.000752089 8 1 -0.000047619 -0.000406061 -0.000901073 9 6 0.000048785 -0.000158020 -0.000105546 10 6 -0.000026515 0.000002191 0.000194653 11 1 0.000141970 0.000175413 0.000362657 12 1 -0.000120121 -0.000269205 -0.000307699 13 6 -0.000508330 -0.000075277 0.000452577 14 1 0.000291556 0.000983080 -0.000116781 15 1 -0.000685240 -0.000205596 -0.000868625 16 6 0.000046967 0.000238752 -0.000149008 17 1 0.000446239 -0.000995917 0.000287165 18 1 0.000017726 0.000569409 0.000804676 19 6 -0.000057179 -0.000052230 -0.000159155 20 6 0.000067496 0.000121455 0.000126929 21 8 -0.000013623 0.000003040 -0.000004987 22 8 -0.000006291 0.000004376 0.000036497 23 8 -0.000003591 -0.000029320 -0.000018861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995917 RMS 0.000407749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000541556 RMS 0.000229382 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 --- 0.00217 0.00454 0.00629 0.01514 0.01519 Eigenvalues --- 0.02152 0.02305 0.02401 0.03151 0.03256 Eigenvalues --- 0.04585 0.04665 0.04685 0.04765 0.04925 Eigenvalues --- 0.05012 0.05021 0.05576 0.05839 0.06953 Eigenvalues --- 0.07715 0.07780 0.08285 0.08294 0.09021 Eigenvalues --- 0.09092 0.09316 0.09761 0.11221 0.11314 Eigenvalues --- 0.11543 0.12330 0.14670 0.16038 0.21583 Eigenvalues --- 0.22288 0.23129 0.24038 0.24323 0.25190 Eigenvalues --- 0.25614 0.26462 0.27567 0.27949 0.29136 Eigenvalues --- 0.30129 0.33839 0.35261 0.36466 0.36795 Eigenvalues --- 0.36970 0.37119 0.37368 0.37740 0.37785 Eigenvalues --- 0.37831 0.38068 0.38086 0.38312 0.38532 Eigenvalues --- 0.59713 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00466 -0.00617 0.00007 -0.00015 0.00167 R6 R7 R8 R9 R10 1 -0.00069 0.00638 0.00638 0.00167 -0.00069 R11 R12 R13 R14 R15 1 0.00466 -0.00044 0.00050 0.00082 -0.00043 R16 R17 R18 R19 R20 1 -0.00043 0.00007 -0.00015 -0.00616 -0.00044 R21 R22 R23 R24 R25 1 0.00050 0.00018 0.00005 0.00018 0.00005 A1 A2 A3 A4 A5 1 -0.01742 -0.00559 0.01868 -0.00156 0.00312 A6 A7 A8 A9 A10 1 0.00301 -0.02511 0.00874 -0.00882 0.00211 A11 A12 A13 A14 A15 1 0.01840 0.00284 0.01841 0.00284 -0.00882 A16 A17 A18 A19 A20 1 0.00211 -0.02512 0.00874 -0.00119 0.00569 A21 A22 A23 A24 A25 1 -0.00690 0.01538 -0.01251 -0.00107 -0.00125 A26 A27 A28 A29 A30 1 -0.00006 -0.00010 -0.00125 -0.00006 -0.00010 A31 A32 A33 A34 A35 1 -0.00558 0.01868 -0.01742 0.00301 -0.00156 A36 A37 A38 A39 A40 1 0.00312 -0.00120 0.01538 -0.01251 0.00569 A41 A42 A43 A44 A45 1 -0.00690 -0.00107 0.00006 0.00005 -0.00011 A46 A47 A48 A49 D1 1 0.00006 0.00005 -0.00011 -0.00006 -0.10326 D2 D3 D4 D5 D6 1 -0.09448 -0.09745 -0.11893 -0.11015 -0.11312 D7 D8 D9 D10 D11 1 -0.10772 -0.09894 -0.10191 0.15123 0.17378 D12 D13 D14 D15 D16 1 0.17165 0.16979 0.19233 0.19021 0.16507 D17 D18 D19 D20 D21 1 0.18761 0.18549 -0.00946 0.02724 -0.01429 D22 D23 D24 D25 D26 1 0.02241 0.00458 0.04129 -0.08808 -0.10494 D27 D28 D29 D30 D31 1 -0.10476 -0.11271 -0.12957 -0.12939 -0.09477 D32 D33 D34 D35 D36 1 -0.11163 -0.11145 -0.11271 -0.12957 -0.12939 D37 D38 D39 D40 D41 1 -0.09477 -0.11163 -0.11145 -0.08807 -0.10494 D42 D43 D44 D45 D46 1 -0.10476 0.00458 0.04128 -0.01429 0.02241 D47 D48 D49 D50 D51 1 -0.00946 0.02724 -0.11312 -0.10191 -0.09745 D52 D53 D54 D55 D56 1 -0.11894 -0.10772 -0.10326 -0.11016 -0.09894 D57 D58 D59 D60 D61 1 -0.09448 0.04658 0.01880 0.01880 -0.00898 D62 D63 D64 D65 D66 1 -0.02763 -0.02818 0.00731 0.00675 -0.02763 D67 D68 D69 D70 D71 1 -0.02818 0.00731 0.00675 0.15123 0.17377 D72 D73 D74 D75 D76 1 0.17165 0.16979 0.19233 0.19021 0.16507 D77 D78 D79 D80 D81 1 0.18761 0.18549 -0.00251 -0.00202 -0.00251 D82 1 -0.00202 RFO step: Lambda0=3.961758863D-03 Lambda=-7.57265034D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.02469554 RMS(Int)= 0.00037010 Iteration 2 RMS(Cart)= 0.00043924 RMS(Int)= 0.00007864 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94428 0.00033 0.00000 0.00168 0.00167 2.94595 R2 2.95126 -0.00032 0.00000 -0.00210 -0.00212 2.94915 R3 2.04523 -0.00002 0.00000 0.00001 0.00001 2.04524 R4 2.04653 0.00004 0.00000 -0.00004 -0.00004 2.04649 R5 2.81578 0.00014 0.00000 0.00055 0.00057 2.81635 R6 2.04061 0.00000 0.00000 -0.00024 -0.00024 2.04037 R7 2.94775 0.00026 0.00000 0.00216 0.00215 2.94990 R8 2.94780 0.00025 0.00000 0.00215 0.00214 2.94994 R9 2.81575 0.00015 0.00000 0.00056 0.00057 2.81633 R10 2.04060 0.00000 0.00000 -0.00024 -0.00024 2.04037 R11 2.94426 0.00033 0.00000 0.00168 0.00168 2.94594 R12 2.04420 0.00002 0.00000 -0.00013 -0.00013 2.04407 R13 2.04767 -0.00001 0.00000 0.00016 0.00016 2.04783 R14 2.48747 0.00009 0.00000 0.00027 0.00028 2.48775 R15 2.80398 -0.00002 0.00000 -0.00013 -0.00014 2.80384 R16 2.80400 -0.00003 0.00000 -0.00014 -0.00014 2.80386 R17 2.04524 -0.00003 0.00000 0.00001 0.00001 2.04525 R18 2.04652 0.00004 0.00000 -0.00004 -0.00004 2.04649 R19 2.95126 -0.00033 0.00000 -0.00210 -0.00212 2.94914 R20 2.04421 0.00002 0.00000 -0.00014 -0.00014 2.04407 R21 2.04768 -0.00001 0.00000 0.00015 0.00015 2.04784 R22 2.64257 -0.00001 0.00000 0.00005 0.00006 2.64263 R23 2.24555 -0.00001 0.00000 0.00002 0.00002 2.24557 R24 2.64265 -0.00002 0.00000 0.00003 0.00005 2.64270 R25 2.24553 0.00000 0.00000 0.00002 0.00002 2.24555 A1 1.90279 0.00010 0.00000 -0.00510 -0.00548 1.89731 A2 1.90105 0.00004 0.00000 -0.00166 -0.00158 1.89947 A3 1.91946 -0.00001 0.00000 0.00563 0.00576 1.92522 A4 1.92362 -0.00009 0.00000 -0.00065 -0.00055 1.92308 A5 1.93222 -0.00008 0.00000 0.00080 0.00091 1.93313 A6 1.88446 0.00005 0.00000 0.00106 0.00100 1.88546 A7 1.82244 0.00006 0.00000 -0.00759 -0.00762 1.81482 A8 1.95637 0.00006 0.00000 0.00286 0.00293 1.95930 A9 1.86138 -0.00010 0.00000 -0.00290 -0.00299 1.85839 A10 1.97599 0.00002 0.00000 0.00071 0.00072 1.97671 A11 1.88973 -0.00011 0.00000 0.00536 0.00531 1.89503 A12 1.94987 0.00006 0.00000 0.00097 0.00103 1.95089 A13 1.88968 -0.00011 0.00000 0.00537 0.00532 1.89499 A14 1.94987 0.00006 0.00000 0.00097 0.00103 1.95090 A15 1.86144 -0.00010 0.00000 -0.00292 -0.00300 1.85844 A16 1.97593 0.00002 0.00000 0.00072 0.00074 1.97667 A17 1.82244 0.00006 0.00000 -0.00759 -0.00762 1.81482 A18 1.95642 0.00005 0.00000 0.00285 0.00292 1.95934 A19 1.92521 0.00012 0.00000 -0.00015 -0.00051 1.92470 A20 1.93040 -0.00007 0.00000 0.00172 0.00184 1.93224 A21 1.92154 -0.00012 0.00000 -0.00240 -0.00233 1.91921 A22 1.93019 -0.00002 0.00000 0.00471 0.00483 1.93503 A23 1.87586 0.00002 0.00000 -0.00386 -0.00377 1.87208 A24 1.87934 0.00006 0.00000 -0.00022 -0.00027 1.87907 A25 2.02771 0.00002 0.00000 -0.00023 -0.00036 2.02736 A26 2.34566 0.00000 0.00000 -0.00015 -0.00007 2.34559 A27 1.90873 -0.00001 0.00000 -0.00004 -0.00003 1.90870 A28 2.02768 0.00002 0.00000 -0.00023 -0.00035 2.02733 A29 2.34568 0.00000 0.00000 -0.00015 -0.00007 2.34561 A30 1.90875 -0.00002 0.00000 -0.00004 -0.00004 1.90872 A31 1.90105 0.00004 0.00000 -0.00166 -0.00158 1.89947 A32 1.91948 -0.00001 0.00000 0.00562 0.00576 1.92524 A33 1.90280 0.00009 0.00000 -0.00511 -0.00548 1.89732 A34 1.88445 0.00005 0.00000 0.00106 0.00100 1.88545 A35 1.92363 -0.00009 0.00000 -0.00065 -0.00055 1.92308 A36 1.93220 -0.00007 0.00000 0.00081 0.00091 1.93311 A37 1.92519 0.00012 0.00000 -0.00014 -0.00051 1.92469 A38 1.93021 -0.00002 0.00000 0.00471 0.00483 1.93504 A39 1.87587 0.00002 0.00000 -0.00386 -0.00377 1.87210 A40 1.93039 -0.00007 0.00000 0.00172 0.00184 1.93224 A41 1.92157 -0.00012 0.00000 -0.00240 -0.00233 1.91924 A42 1.87931 0.00006 0.00000 -0.00022 -0.00027 1.87904 A43 1.83786 0.00001 0.00000 0.00004 0.00003 1.83789 A44 2.30125 0.00002 0.00000 0.00001 0.00002 2.30126 A45 2.14408 -0.00003 0.00000 -0.00005 -0.00004 2.14403 A46 1.83786 0.00000 0.00000 0.00004 0.00003 1.83789 A47 2.30129 0.00002 0.00000 0.00000 0.00001 2.30130 A48 2.14403 -0.00002 0.00000 -0.00004 -0.00003 2.14400 A49 1.93148 0.00002 0.00000 -0.00003 -0.00002 1.93146 D1 -1.08951 0.00036 0.00000 -0.03066 -0.03064 -1.12015 D2 3.04814 0.00027 0.00000 -0.02822 -0.02823 3.01991 D3 0.90900 0.00022 0.00000 -0.02923 -0.02929 0.87971 D4 1.01017 0.00033 0.00000 -0.03550 -0.03550 0.97468 D5 -1.13536 0.00024 0.00000 -0.03306 -0.03309 -1.16845 D6 3.00869 0.00019 0.00000 -0.03407 -0.03415 2.97454 D7 3.07216 0.00040 0.00000 -0.03192 -0.03186 3.04030 D8 0.92662 0.00031 0.00000 -0.02948 -0.02945 0.89717 D9 -1.21251 0.00027 0.00000 -0.03050 -0.03051 -1.24303 D10 0.23120 -0.00046 0.00000 0.04519 0.04515 0.27635 D11 2.37215 -0.00045 0.00000 0.05223 0.05219 2.42434 D12 -1.83616 -0.00049 0.00000 0.05151 0.05153 -1.78462 D13 -1.85453 -0.00051 0.00000 0.05077 0.05077 -1.80376 D14 0.28642 -0.00050 0.00000 0.05781 0.05781 0.34423 D15 2.36130 -0.00054 0.00000 0.05710 0.05716 2.41845 D16 2.34495 -0.00046 0.00000 0.04937 0.04931 2.39425 D17 -1.79729 -0.00045 0.00000 0.05640 0.05635 -1.74094 D18 0.27759 -0.00049 0.00000 0.05569 0.05569 0.33328 D19 0.98429 -0.00006 0.00000 -0.00296 -0.00304 0.98126 D20 -2.10100 -0.00017 0.00000 0.00797 0.00789 -2.09310 D21 3.11701 0.00006 0.00000 -0.00411 -0.00411 3.11290 D22 0.03172 -0.00005 0.00000 0.00682 0.00682 0.03854 D23 -0.99412 0.00007 0.00000 0.00164 0.00172 -0.99240 D24 2.20377 -0.00003 0.00000 0.01257 0.01265 2.21642 D25 -1.19196 0.00032 0.00000 -0.02620 -0.02611 -1.21807 D26 2.95016 0.00034 0.00000 -0.03149 -0.03140 2.91876 D27 0.90319 0.00026 0.00000 -0.03155 -0.03151 0.87167 D28 0.76047 0.00029 0.00000 -0.03386 -0.03387 0.72659 D29 -1.38059 0.00031 0.00000 -0.03914 -0.03917 -1.41976 D30 2.85562 0.00023 0.00000 -0.03920 -0.03928 2.81634 D31 2.94801 0.00028 0.00000 -0.02841 -0.02837 2.91964 D32 0.80695 0.00030 0.00000 -0.03369 -0.03367 0.77329 D33 -1.24003 0.00022 0.00000 -0.03375 -0.03377 -1.27380 D34 0.76063 0.00028 0.00000 -0.03389 -0.03390 0.72673 D35 -1.38044 0.00030 0.00000 -0.03917 -0.03920 -1.41964 D36 2.85574 0.00023 0.00000 -0.03923 -0.03930 2.81644 D37 2.94807 0.00028 0.00000 -0.02842 -0.02838 2.91968 D38 0.80700 0.00030 0.00000 -0.03370 -0.03367 0.77332 D39 -1.24001 0.00022 0.00000 -0.03376 -0.03378 -1.27378 D40 -1.19180 0.00031 0.00000 -0.02623 -0.02614 -1.21795 D41 2.95031 0.00034 0.00000 -0.03152 -0.03143 2.91888 D42 0.90331 0.00026 0.00000 -0.03157 -0.03154 0.87177 D43 -0.99418 0.00007 0.00000 0.00165 0.00173 -0.99245 D44 2.20366 -0.00003 0.00000 0.01259 0.01267 2.21633 D45 3.11702 0.00006 0.00000 -0.00412 -0.00411 3.11291 D46 0.03168 -0.00005 0.00000 0.00682 0.00683 0.03851 D47 0.98428 -0.00006 0.00000 -0.00296 -0.00304 0.98124 D48 -2.10106 -0.00016 0.00000 0.00797 0.00790 -2.09316 D49 3.00856 0.00019 0.00000 -0.03404 -0.03412 2.97444 D50 -1.21265 0.00027 0.00000 -0.03047 -0.03048 -1.24313 D51 0.90886 0.00023 0.00000 -0.02920 -0.02926 0.87960 D52 1.01008 0.00033 0.00000 -0.03548 -0.03547 0.97460 D53 3.07205 0.00041 0.00000 -0.03190 -0.03184 3.04022 D54 -1.08962 0.00037 0.00000 -0.03063 -0.03061 -1.12024 D55 -1.13542 0.00023 0.00000 -0.03305 -0.03308 -1.16849 D56 0.92656 0.00031 0.00000 -0.02947 -0.02944 0.89712 D57 3.04807 0.00027 0.00000 -0.02820 -0.02822 3.01985 D58 0.07215 -0.00014 0.00000 0.01385 0.01384 0.08600 D59 -3.11203 -0.00006 0.00000 0.00556 0.00556 -3.10647 D60 -3.11207 -0.00006 0.00000 0.00557 0.00557 -3.10650 D61 -0.01307 0.00002 0.00000 -0.00271 -0.00271 -0.01578 D62 3.09873 0.00008 0.00000 -0.00820 -0.00821 3.09052 D63 -0.04359 0.00008 0.00000 -0.00837 -0.00837 -0.05196 D64 0.01069 -0.00002 0.00000 0.00220 0.00220 0.01288 D65 -3.13163 -0.00002 0.00000 0.00203 0.00203 -3.12960 D66 3.09867 0.00009 0.00000 -0.00819 -0.00820 3.09047 D67 -0.04358 0.00008 0.00000 -0.00837 -0.00837 -0.05196 D68 0.01058 -0.00001 0.00000 0.00222 0.00222 0.01280 D69 -3.13167 -0.00002 0.00000 0.00204 0.00204 -3.12963 D70 0.23135 -0.00046 0.00000 0.04516 0.04512 0.27647 D71 2.37230 -0.00045 0.00000 0.05219 0.05216 2.42446 D72 -1.83602 -0.00049 0.00000 0.05148 0.05150 -1.78452 D73 -1.85439 -0.00051 0.00000 0.05074 0.05075 -1.80365 D74 0.28656 -0.00050 0.00000 0.05778 0.05778 0.34434 D75 2.36141 -0.00054 0.00000 0.05707 0.05713 2.41854 D76 2.34512 -0.00046 0.00000 0.04933 0.04927 2.39439 D77 -1.79712 -0.00045 0.00000 0.05637 0.05631 -1.74081 D78 0.27774 -0.00049 0.00000 0.05566 0.05566 0.33340 D79 -0.00357 0.00000 0.00000 -0.00078 -0.00078 -0.00435 D80 3.13861 0.00001 0.00000 -0.00062 -0.00062 3.13799 D81 -0.00375 0.00001 0.00000 -0.00074 -0.00074 -0.00449 D82 3.13849 0.00001 0.00000 -0.00059 -0.00060 3.13789 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.105418 0.001800 NO RMS Displacement 0.024726 0.001200 NO Predicted change in Energy= 8.963591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018766 -0.110220 0.020900 2 6 0 0.007061 0.012273 1.574796 3 6 0 2.466208 -0.011032 0.634145 4 6 0 1.426330 0.116176 -0.523147 5 1 0 -0.367478 -1.099479 -0.245802 6 1 0 -0.705650 0.612536 -0.401720 7 1 0 1.648858 -0.581186 -1.319506 8 1 0 1.516616 1.117311 -0.928000 9 6 0 0.868742 -1.122719 2.011190 10 6 0 2.079270 -1.164083 1.495452 11 1 0 3.476460 -0.079097 0.259251 12 1 0 -0.983425 -0.014958 2.003729 13 6 0 2.259648 1.231366 1.552853 14 1 0 2.841099 1.098563 2.455987 15 1 0 2.610613 2.127933 1.057087 16 6 0 0.743042 1.349614 1.901354 17 1 0 0.609203 1.619371 2.940267 18 1 0 0.284250 2.124639 1.298705 19 6 0 2.784043 -2.372073 1.990961 20 6 0 0.661173 -2.311198 2.874835 21 8 0 1.863913 -3.022530 2.819122 22 8 0 3.879243 -2.788314 1.792596 23 8 0 -0.272567 -2.673142 3.514501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558931 0.000000 3 C 2.561446 2.633016 0.000000 4 C 1.560623 2.535052 1.561043 0.000000 5 H 1.082296 2.165838 3.160507 2.184602 0.000000 6 H 1.082956 2.185152 3.394487 2.192363 1.752047 7 H 2.190768 3.380041 2.193146 1.081674 2.342452 8 H 2.182806 3.124717 2.148296 1.083664 2.988204 9 C 2.402931 1.490349 2.384114 2.875523 2.573479 10 C 2.772487 2.384148 1.490335 2.477931 3.003784 11 H 3.503481 3.711568 1.079716 2.203024 4.009005 12 H 2.207092 1.079716 3.711570 3.494169 2.572153 13 C 3.055799 2.561410 1.558924 2.499569 3.945858 14 H 3.945837 3.160427 2.165838 3.441206 4.735613 15 H 3.605086 3.394484 2.185155 2.819013 4.580692 16 C 2.499515 1.561022 2.535050 2.804720 3.441162 17 H 3.450874 2.193136 3.380071 3.862969 4.300824 18 H 2.592142 2.148290 3.124687 2.942348 3.633895 19 C 4.105223 3.683739 2.741621 3.788867 4.068746 20 C 3.667638 2.741621 3.683695 4.245456 3.502108 21 O 4.456016 3.769122 3.769085 4.605835 4.250999 22 O 5.050303 4.783777 3.324450 4.451462 5.004185 23 O 4.340303 3.324470 4.783741 5.193183 4.077414 6 7 8 9 10 6 H 0.000000 7 H 2.794819 0.000000 8 H 2.338854 1.748043 0.000000 9 C 3.363325 3.463434 3.751841 0.000000 10 C 3.809386 2.906719 3.375568 1.316462 0.000000 11 H 4.290138 2.466718 2.584945 3.310381 2.158130 12 H 2.501418 4.277081 4.015878 2.158174 3.310428 13 C 3.605038 3.450921 2.592246 2.772437 2.402916 14 H 4.580627 4.300854 3.634002 3.003686 2.573437 15 H 3.927104 3.729945 2.481684 3.809352 3.363310 16 C 2.818890 3.862956 2.942384 2.477962 2.875575 17 H 3.729803 4.906016 4.004866 2.906819 3.463553 18 H 2.481492 4.004831 2.737088 3.375588 3.751866 19 C 5.177912 3.931300 4.722553 2.286848 1.483737 20 C 4.599156 4.643378 5.191147 1.483729 2.286825 21 O 5.494559 4.809849 5.594624 2.291812 2.291791 22 O 6.115721 4.419413 5.313901 3.447478 2.442606 23 O 5.130305 5.606762 6.107743 2.442610 3.447456 11 12 13 14 15 11 H 0.000000 12 H 4.789352 0.000000 13 C 2.207113 3.503447 0.000000 14 H 2.572200 4.008922 1.082299 0.000000 15 H 2.501442 4.290130 1.082955 1.752040 0.000000 16 C 3.494179 2.203004 1.560618 2.184602 2.192347 17 H 4.277125 2.466698 2.190761 2.342462 2.794752 18 H 4.015858 2.584944 2.182825 2.988245 2.338879 19 C 2.955672 4.444094 3.667656 3.502117 4.599158 20 C 4.444029 2.955715 4.105182 4.068659 5.177877 21 O 4.221023 4.221101 4.455970 4.250902 5.494505 22 O 3.138986 5.601930 4.340321 4.077455 5.130290 23 O 5.601868 3.139060 5.050283 5.004112 6.115711 16 17 18 19 20 16 C 0.000000 17 H 1.081676 0.000000 18 H 1.083670 1.748032 0.000000 19 C 4.245547 4.643569 5.191204 0.000000 20 C 3.788920 3.931457 4.722595 2.300330 0.000000 21 O 4.605897 4.810012 5.594671 1.398421 1.398457 22 O 5.193267 5.606959 6.107782 1.188304 3.428535 23 O 4.451547 4.419607 5.313991 3.428510 1.188296 21 22 23 21 O 0.000000 22 O 2.273800 0.000000 23 O 2.273801 4.496192 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 -1.739059 0.771917 1.318555 2 6 0 -1.084926 1.316433 0.012462 3 6 0 -1.084852 -1.316465 -0.012490 4 6 0 -1.940303 -0.768806 1.172891 5 1 0 -1.083666 0.985688 2.152896 6 1 0 -2.684928 1.267136 1.499893 7 1 0 -1.690453 -1.276067 2.094998 8 1 0 -2.977797 -0.986816 0.948379 9 6 0 0.251555 0.657849 -0.022535 10 6 0 0.251596 -0.657843 0.022497 11 1 0 -1.029150 -2.394689 -0.001681 12 1 0 -1.029307 2.394662 0.001663 13 6 0 -1.739021 -0.771955 -1.318559 14 1 0 -1.083599 -0.985623 -2.152909 15 1 0 -2.684839 -1.267252 -1.499945 16 6 0 -1.940433 0.768735 -1.172833 17 1 0 -1.690738 1.276047 -2.094955 18 1 0 -2.977932 0.986646 -0.948224 19 6 0 1.651394 -1.149786 0.028303 20 6 0 1.651325 1.149847 -0.028305 21 8 0 2.446817 0.000032 -0.000047 22 8 0 2.105927 -2.247474 0.051699 23 8 0 2.105849 2.247531 -0.051656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2788591 0.7947814 0.6072348 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1222305781 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.711974017 A.U. after 12 cycles Convg = 0.6826D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000685703 -0.000332654 -0.000251583 2 6 -0.000472406 -0.000321868 0.000029945 3 6 0.000542978 -0.000040625 0.000160590 4 6 -0.000073033 0.000299375 -0.000117937 5 1 -0.000795697 0.000559474 -0.000895886 6 1 0.000646338 0.001063574 0.000646188 7 1 -0.000038721 -0.001096662 0.000920252 8 1 -0.000021473 -0.000512200 -0.001193335 9 6 0.000045757 -0.000184655 -0.000128876 10 6 -0.000017452 0.000009597 0.000228976 11 1 0.000185133 0.000226310 0.000459871 12 1 -0.000159992 -0.000338139 -0.000394977 13 6 -0.000582735 -0.000144093 0.000522940 14 1 0.000419025 0.001245738 -0.000130997 15 1 -0.000816140 -0.000237791 -0.001116102 16 6 -0.000038096 0.000262986 -0.000187945 17 1 0.000529869 -0.001264558 0.000419247 18 1 -0.000025991 0.000755953 0.001052297 19 6 -0.000079325 -0.000075063 -0.000197252 20 6 0.000083500 0.000149948 0.000160228 21 8 -0.000010938 0.000002732 -0.000004061 22 8 -0.000002439 0.000006983 0.000043384 23 8 -0.000003864 -0.000034360 -0.000024966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264558 RMS 0.000508654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000684733 RMS 0.000288850 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 --- 0.00254 0.00454 0.00629 0.01514 0.01519 Eigenvalues --- 0.02152 0.02305 0.02401 0.03150 0.03255 Eigenvalues --- 0.04584 0.04664 0.04683 0.04764 0.04920 Eigenvalues --- 0.05012 0.05020 0.05569 0.05839 0.06953 Eigenvalues --- 0.07714 0.07778 0.08284 0.08293 0.09020 Eigenvalues --- 0.09088 0.09314 0.09759 0.11216 0.11309 Eigenvalues --- 0.11541 0.12328 0.14669 0.16024 0.21576 Eigenvalues --- 0.22276 0.23127 0.24012 0.24214 0.25106 Eigenvalues --- 0.25612 0.26449 0.27532 0.27921 0.29046 Eigenvalues --- 0.30106 0.33837 0.35252 0.36463 0.36796 Eigenvalues --- 0.36969 0.37119 0.37368 0.37733 0.37785 Eigenvalues --- 0.37828 0.38067 0.38086 0.38312 0.38532 Eigenvalues --- 0.59672 1.04187 1.059171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00632 -0.00722 -0.00002 -0.00014 0.00212 R6 R7 R8 R9 R10 1 -0.00082 0.00740 0.00740 0.00212 -0.00082 R11 R12 R13 R14 R15 1 0.00632 -0.00044 0.00039 0.00100 -0.00050 R16 R17 R18 R19 R20 1 -0.00050 -0.00002 -0.00014 -0.00722 -0.00044 R21 R22 R23 R24 R25 1 0.00039 0.00020 0.00006 0.00020 0.00006 A1 A2 A3 A4 A5 1 -0.01936 -0.00582 0.02029 -0.00226 0.00401 A6 A7 A8 A9 A10 1 0.00327 -0.02570 0.01032 -0.00982 0.00256 A11 A12 A13 A14 A15 1 0.01709 0.00338 0.01710 0.00338 -0.00982 A16 A17 A18 A19 A20 1 0.00256 -0.02570 0.01032 -0.00266 0.00698 A21 A22 A23 A24 A25 1 -0.00785 0.01663 -0.01249 -0.00140 -0.00143 A26 A27 A28 A29 A30 1 -0.00010 -0.00013 -0.00143 -0.00010 -0.00013 A31 A32 A33 A34 A35 1 -0.00582 0.02029 -0.01936 0.00326 -0.00226 A36 A37 A38 A39 A40 1 0.00402 -0.00266 0.01663 -0.01248 0.00699 A41 A42 A43 A44 A45 1 -0.00785 -0.00140 0.00009 0.00005 -0.00014 A46 A47 A48 A49 D1 1 0.00009 0.00005 -0.00014 -0.00008 -0.10125 D2 D3 D4 D5 D6 1 -0.09352 -0.09742 -0.11882 -0.11108 -0.11498 D7 D8 D9 D10 D11 1 -0.10645 -0.09872 -0.10262 0.14916 0.17326 D12 D13 D14 D15 D16 1 0.17091 0.16941 0.19351 0.19117 0.16424 D17 D18 D19 D20 D21 1 0.18834 0.18600 -0.01009 0.02607 -0.01305 D22 D23 D24 D25 D26 1 0.02311 0.00609 0.04225 -0.08571 -0.10419 D27 D28 D29 D30 D31 1 -0.10423 -0.11218 -0.13066 -0.13071 -0.09400 D32 D33 D34 D35 D36 1 -0.11248 -0.11253 -0.11218 -0.13067 -0.13071 D37 D38 D39 D40 D41 1 -0.09400 -0.11248 -0.11253 -0.08571 -0.10419 D42 D43 D44 D45 D46 1 -0.10423 0.00609 0.04225 -0.01305 0.02311 D47 D48 D49 D50 D51 1 -0.01009 0.02607 -0.11499 -0.10262 -0.09741 D52 D53 D54 D55 D56 1 -0.11883 -0.10646 -0.10126 -0.11109 -0.09872 D57 D58 D59 D60 D61 1 -0.09352 0.04551 0.01815 0.01815 -0.00922 D62 D63 D64 D65 D66 1 -0.02694 -0.02755 0.00750 0.00689 -0.02694 D67 D68 D69 D70 D71 1 -0.02755 0.00750 0.00689 0.14916 0.17326 D72 D73 D74 D75 D76 1 0.17091 0.16941 0.19351 0.19117 0.16425 D77 D78 D79 D80 D81 1 0.18834 0.18600 -0.00258 -0.00204 -0.00258 D82 1 -0.00204 RFO step: Lambda0=4.919748826D-03 Lambda=-9.13606775D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.02463079 RMS(Int)= 0.00037086 Iteration 2 RMS(Cart)= 0.00043848 RMS(Int)= 0.00007662 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94595 0.00039 0.00000 0.00223 0.00223 2.94818 R2 2.94915 -0.00032 0.00000 -0.00243 -0.00245 2.94670 R3 2.04524 -0.00003 0.00000 -0.00002 -0.00002 2.04522 R4 2.04649 0.00005 0.00000 -0.00003 -0.00003 2.04646 R5 2.81635 0.00015 0.00000 0.00070 0.00072 2.81707 R6 2.04037 0.00000 0.00000 -0.00028 -0.00028 2.04009 R7 2.94990 0.00028 0.00000 0.00250 0.00249 2.95239 R8 2.94994 0.00027 0.00000 0.00249 0.00248 2.95242 R9 2.81633 0.00016 0.00000 0.00071 0.00072 2.81705 R10 2.04037 0.00000 0.00000 -0.00028 -0.00028 2.04008 R11 2.94594 0.00039 0.00000 0.00224 0.00223 2.94817 R12 2.04407 0.00002 0.00000 -0.00013 -0.00013 2.04393 R13 2.04783 -0.00003 0.00000 0.00012 0.00012 2.04794 R14 2.48775 0.00008 0.00000 0.00032 0.00034 2.48809 R15 2.80384 -0.00002 0.00000 -0.00016 -0.00016 2.80368 R16 2.80386 -0.00003 0.00000 -0.00016 -0.00017 2.80369 R17 2.04525 -0.00004 0.00000 -0.00003 -0.00003 2.04522 R18 2.04649 0.00005 0.00000 -0.00003 -0.00003 2.04645 R19 2.94914 -0.00032 0.00000 -0.00243 -0.00245 2.94669 R20 2.04407 0.00002 0.00000 -0.00013 -0.00013 2.04394 R21 2.04784 -0.00003 0.00000 0.00011 0.00011 2.04795 R22 2.64263 -0.00001 0.00000 0.00005 0.00007 2.64270 R23 2.24557 -0.00001 0.00000 0.00002 0.00002 2.24559 R24 2.64270 -0.00003 0.00000 0.00004 0.00005 2.64275 R25 2.24555 0.00000 0.00000 0.00002 0.00002 2.24558 A1 1.89731 0.00012 0.00000 -0.00567 -0.00603 1.89128 A2 1.89947 0.00003 0.00000 -0.00180 -0.00172 1.89774 A3 1.92522 -0.00002 0.00000 0.00616 0.00629 1.93151 A4 1.92308 -0.00010 0.00000 -0.00093 -0.00083 1.92224 A5 1.93313 -0.00008 0.00000 0.00111 0.00122 1.93435 A6 1.88546 0.00005 0.00000 0.00115 0.00110 1.88656 A7 1.81482 0.00007 0.00000 -0.00778 -0.00781 1.80701 A8 1.95930 0.00005 0.00000 0.00338 0.00344 1.96274 A9 1.85839 -0.00007 0.00000 -0.00319 -0.00327 1.85512 A10 1.97671 0.00002 0.00000 0.00086 0.00087 1.97759 A11 1.89503 -0.00013 0.00000 0.00492 0.00486 1.89990 A12 1.95089 0.00005 0.00000 0.00112 0.00118 1.95207 A13 1.89499 -0.00013 0.00000 0.00493 0.00487 1.89986 A14 1.95090 0.00005 0.00000 0.00112 0.00118 1.95207 A15 1.85844 -0.00007 0.00000 -0.00320 -0.00328 1.85516 A16 1.97667 0.00003 0.00000 0.00087 0.00088 1.97755 A17 1.81482 0.00007 0.00000 -0.00778 -0.00781 1.80701 A18 1.95934 0.00005 0.00000 0.00337 0.00343 1.96277 A19 1.92470 0.00013 0.00000 -0.00055 -0.00090 1.92380 A20 1.93224 -0.00007 0.00000 0.00214 0.00226 1.93450 A21 1.91921 -0.00012 0.00000 -0.00273 -0.00266 1.91655 A22 1.93503 -0.00003 0.00000 0.00510 0.00522 1.94025 A23 1.87208 0.00003 0.00000 -0.00388 -0.00380 1.86829 A24 1.87907 0.00006 0.00000 -0.00034 -0.00039 1.87868 A25 2.02736 0.00003 0.00000 -0.00026 -0.00038 2.02698 A26 2.34559 -0.00001 0.00000 -0.00018 -0.00010 2.34549 A27 1.90870 -0.00001 0.00000 -0.00005 -0.00005 1.90865 A28 2.02733 0.00003 0.00000 -0.00026 -0.00038 2.02695 A29 2.34561 -0.00001 0.00000 -0.00018 -0.00010 2.34550 A30 1.90872 -0.00002 0.00000 -0.00006 -0.00005 1.90867 A31 1.89947 0.00003 0.00000 -0.00180 -0.00172 1.89775 A32 1.92524 -0.00002 0.00000 0.00616 0.00629 1.93153 A33 1.89732 0.00012 0.00000 -0.00567 -0.00604 1.89128 A34 1.88545 0.00005 0.00000 0.00116 0.00110 1.88655 A35 1.92308 -0.00011 0.00000 -0.00093 -0.00083 1.92224 A36 1.93311 -0.00007 0.00000 0.00112 0.00122 1.93433 A37 1.92469 0.00014 0.00000 -0.00054 -0.00090 1.92379 A38 1.93504 -0.00003 0.00000 0.00510 0.00522 1.94026 A39 1.87210 0.00003 0.00000 -0.00388 -0.00380 1.86829 A40 1.93224 -0.00007 0.00000 0.00214 0.00226 1.93449 A41 1.91924 -0.00013 0.00000 -0.00273 -0.00267 1.91657 A42 1.87904 0.00006 0.00000 -0.00034 -0.00038 1.87866 A43 1.83789 0.00001 0.00000 0.00005 0.00004 1.83793 A44 2.30126 0.00002 0.00000 0.00001 0.00001 2.30128 A45 2.14403 -0.00003 0.00000 -0.00006 -0.00005 2.14398 A46 1.83789 0.00001 0.00000 0.00005 0.00004 1.83793 A47 2.30130 0.00002 0.00000 0.00000 0.00001 2.30131 A48 2.14400 -0.00002 0.00000 -0.00005 -0.00005 2.14395 A49 1.93146 0.00001 0.00000 -0.00004 -0.00003 1.93142 D1 -1.12015 0.00045 0.00000 -0.02997 -0.02995 -1.15010 D2 3.01991 0.00035 0.00000 -0.02787 -0.02788 2.99203 D3 0.87971 0.00031 0.00000 -0.02918 -0.02924 0.85048 D4 0.97468 0.00041 0.00000 -0.03549 -0.03548 0.93919 D5 -1.16845 0.00031 0.00000 -0.03339 -0.03341 -1.20186 D6 2.97454 0.00027 0.00000 -0.03470 -0.03477 2.93977 D7 3.04030 0.00048 0.00000 -0.03155 -0.03149 3.00881 D8 0.89717 0.00038 0.00000 -0.02945 -0.02942 0.86775 D9 -1.24303 0.00033 0.00000 -0.03076 -0.03077 -1.27380 D10 0.27635 -0.00059 0.00000 0.04446 0.04441 0.32076 D11 2.42434 -0.00059 0.00000 0.05203 0.05200 2.47633 D12 -1.78462 -0.00064 0.00000 0.05122 0.05124 -1.73339 D13 -1.80376 -0.00064 0.00000 0.05065 0.05065 -1.75311 D14 0.34423 -0.00064 0.00000 0.05823 0.05823 0.40247 D15 2.41845 -0.00068 0.00000 0.05742 0.05747 2.47593 D16 2.39425 -0.00058 0.00000 0.04911 0.04905 2.44330 D17 -1.74094 -0.00058 0.00000 0.05668 0.05663 -1.68431 D18 0.33328 -0.00063 0.00000 0.05587 0.05587 0.38915 D19 0.98126 -0.00005 0.00000 -0.00312 -0.00319 0.97806 D20 -2.09310 -0.00018 0.00000 0.00761 0.00754 -2.08556 D21 3.11290 0.00007 0.00000 -0.00367 -0.00366 3.10924 D22 0.03854 -0.00006 0.00000 0.00707 0.00707 0.04561 D23 -0.99240 0.00005 0.00000 0.00212 0.00220 -0.99020 D24 2.21642 -0.00008 0.00000 0.01286 0.01293 2.22935 D25 -1.21807 0.00040 0.00000 -0.02540 -0.02531 -1.24339 D26 2.91876 0.00042 0.00000 -0.03126 -0.03118 2.88759 D27 0.87167 0.00035 0.00000 -0.03135 -0.03132 0.84036 D28 0.72659 0.00039 0.00000 -0.03364 -0.03365 0.69294 D29 -1.41976 0.00040 0.00000 -0.03949 -0.03952 -1.45927 D30 2.81634 0.00033 0.00000 -0.03959 -0.03966 2.77668 D31 2.91964 0.00036 0.00000 -0.02814 -0.02811 2.89153 D32 0.77329 0.00037 0.00000 -0.03399 -0.03397 0.73932 D33 -1.27380 0.00030 0.00000 -0.03409 -0.03411 -1.30791 D34 0.72673 0.00038 0.00000 -0.03366 -0.03368 0.69305 D35 -1.41964 0.00040 0.00000 -0.03951 -0.03954 -1.45918 D36 2.81644 0.00033 0.00000 -0.03961 -0.03968 2.77677 D37 2.91968 0.00035 0.00000 -0.02815 -0.02812 2.89157 D38 0.77332 0.00037 0.00000 -0.03400 -0.03398 0.73935 D39 -1.27378 0.00030 0.00000 -0.03409 -0.03411 -1.30790 D40 -1.21795 0.00040 0.00000 -0.02543 -0.02534 -1.24329 D41 2.91888 0.00041 0.00000 -0.03128 -0.03120 2.88768 D42 0.87177 0.00035 0.00000 -0.03137 -0.03134 0.84043 D43 -0.99245 0.00005 0.00000 0.00213 0.00221 -0.99025 D44 2.21633 -0.00008 0.00000 0.01287 0.01295 2.22928 D45 3.11291 0.00007 0.00000 -0.00367 -0.00367 3.10924 D46 0.03851 -0.00006 0.00000 0.00707 0.00708 0.04558 D47 0.98124 -0.00005 0.00000 -0.00312 -0.00319 0.97805 D48 -2.09316 -0.00018 0.00000 0.00762 0.00755 -2.08561 D49 2.97444 0.00027 0.00000 -0.03468 -0.03475 2.93969 D50 -1.24313 0.00034 0.00000 -0.03074 -0.03075 -1.27389 D51 0.87960 0.00031 0.00000 -0.02915 -0.02921 0.85039 D52 0.97460 0.00042 0.00000 -0.03547 -0.03547 0.93913 D53 3.04022 0.00048 0.00000 -0.03153 -0.03147 3.00874 D54 -1.12024 0.00046 0.00000 -0.02995 -0.02993 -1.15017 D55 -1.16849 0.00031 0.00000 -0.03338 -0.03340 -1.20190 D56 0.89712 0.00038 0.00000 -0.02944 -0.02941 0.86771 D57 3.01985 0.00035 0.00000 -0.02785 -0.02787 2.99199 D58 0.08600 -0.00018 0.00000 0.01346 0.01345 0.09945 D59 -3.10647 -0.00008 0.00000 0.00532 0.00532 -3.10115 D60 -3.10650 -0.00008 0.00000 0.00533 0.00533 -3.10117 D61 -0.01578 0.00002 0.00000 -0.00281 -0.00280 -0.01858 D62 3.09052 0.00011 0.00000 -0.00794 -0.00795 3.08257 D63 -0.05196 0.00010 0.00000 -0.00813 -0.00813 -0.06009 D64 0.01288 -0.00002 0.00000 0.00227 0.00227 0.01515 D65 -3.12960 -0.00003 0.00000 0.00209 0.00209 -3.12751 D66 3.09047 0.00011 0.00000 -0.00793 -0.00794 3.08253 D67 -0.05196 0.00010 0.00000 -0.00813 -0.00813 -0.06009 D68 0.01280 -0.00001 0.00000 0.00229 0.00229 0.01509 D69 -3.12963 -0.00003 0.00000 0.00209 0.00210 -3.12754 D70 0.27647 -0.00059 0.00000 0.04443 0.04439 0.32086 D71 2.42446 -0.00059 0.00000 0.05201 0.05197 2.47643 D72 -1.78452 -0.00064 0.00000 0.05120 0.05121 -1.73331 D73 -1.80365 -0.00064 0.00000 0.05063 0.05063 -1.75302 D74 0.34434 -0.00064 0.00000 0.05821 0.05821 0.40255 D75 2.41854 -0.00068 0.00000 0.05740 0.05745 2.47600 D76 2.39439 -0.00058 0.00000 0.04908 0.04902 2.44341 D77 -1.74081 -0.00058 0.00000 0.05665 0.05660 -1.68421 D78 0.33340 -0.00063 0.00000 0.05584 0.05584 0.38924 D79 -0.00435 0.00000 0.00000 -0.00080 -0.00080 -0.00515 D80 3.13799 0.00001 0.00000 -0.00062 -0.00063 3.13736 D81 -0.00449 0.00001 0.00000 -0.00077 -0.00077 -0.00526 D82 3.13789 0.00001 0.00000 -0.00060 -0.00061 3.13728 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.103907 0.001800 NO RMS Displacement 0.024665 0.001200 NO Predicted change in Energy= 1.139253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020038 -0.127420 0.024367 2 6 0 0.008032 0.014551 1.577750 3 6 0 2.465114 -0.012724 0.630852 4 6 0 1.417762 0.135270 -0.518976 5 1 0 -0.335727 -1.131599 -0.227236 6 1 0 -0.728687 0.566681 -0.410139 7 1 0 1.645182 -0.528343 -1.342240 8 1 0 1.491334 1.152023 -0.886756 9 6 0 0.870909 -1.119256 2.016155 10 6 0 2.077037 -1.167258 1.490322 11 1 0 3.472697 -0.083607 0.249780 12 1 0 -0.980160 -0.008048 2.011835 13 6 0 2.266670 1.220868 1.565088 14 1 0 2.824331 1.058538 2.478327 15 1 0 2.644675 2.120590 1.095657 16 6 0 0.745991 1.357632 1.881810 17 1 0 0.592679 1.663952 2.907739 18 1 0 0.304500 2.114201 1.243719 19 6 0 2.780805 -2.376647 1.983575 20 6 0 0.664317 -2.306201 2.881992 21 8 0 1.863867 -3.022353 2.819019 22 8 0 3.873190 -2.797175 1.778774 23 8 0 -0.266596 -2.663921 3.528144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560110 0.000000 3 C 2.560656 2.633365 0.000000 4 C 1.559326 2.529460 1.562355 0.000000 5 H 1.082283 2.165595 3.135746 2.182840 0.000000 6 H 1.082938 2.190731 3.408774 2.192077 1.752719 7 H 2.191190 3.391362 2.198009 1.081603 2.351840 8 H 2.179763 3.093189 2.146629 1.083726 2.998007 9 C 2.396820 1.490730 2.384317 2.880933 2.547337 10 C 2.761885 2.384344 1.490718 2.483647 2.961875 11 H 3.500276 3.711744 1.079566 2.204916 3.978684 12 H 2.210455 1.079567 3.711745 3.489351 2.586716 13 C 3.069322 2.560626 1.560105 2.498498 3.939415 14 H 3.939398 3.135680 2.165596 3.437250 4.701355 15 H 3.647179 3.408768 2.190734 2.837931 4.605385 16 C 2.498455 1.562338 2.529458 2.776548 3.437216 17 H 3.449388 2.198001 3.391383 3.841876 4.301757 18 H 2.572355 2.146625 3.093165 2.874476 3.620609 19 C 4.091728 3.683856 2.741834 3.798734 4.018781 20 C 3.658066 2.741833 3.683821 4.253827 3.470890 21 O 4.442951 3.769305 3.769276 4.616472 4.206285 22 O 5.036145 4.783896 3.324691 4.461840 4.951081 23 O 4.332560 3.324706 4.783867 5.201126 4.056559 6 7 8 9 10 6 H 0.000000 7 H 2.775454 0.000000 8 H 2.344842 1.747788 0.000000 9 C 3.359761 3.496783 3.737717 0.000000 10 C 3.806623 2.935663 3.372330 1.316643 0.000000 11 H 4.302324 2.464169 2.596978 3.310884 2.158961 12 H 2.501901 4.291031 3.981944 2.158995 3.310921 13 C 3.647142 3.449426 2.572436 2.761846 2.396810 14 H 4.605333 4.301781 3.620691 2.961798 2.547307 15 H 4.007696 3.736198 2.489635 3.806595 3.359750 16 C 2.837835 3.841867 2.874504 2.483672 2.880974 17 H 3.736085 4.896555 3.932919 2.935743 3.496876 18 H 2.489486 3.932893 2.621696 3.372346 3.737736 19 C 5.168132 3.970757 4.727901 2.286875 1.483648 20 C 4.586070 4.686898 5.181384 1.483642 2.286857 21 O 5.479960 4.856335 5.594370 2.291797 2.291780 22 O 6.106074 4.455597 5.326767 3.447528 2.442540 23 O 5.114723 5.651215 6.094513 2.442543 3.447511 11 12 13 14 15 11 H 0.000000 12 H 4.789414 0.000000 13 C 2.210473 3.500247 0.000000 14 H 2.586754 3.978615 1.082286 0.000000 15 H 2.501921 4.302315 1.082937 1.752714 0.000000 16 C 3.489357 2.204901 1.559321 2.182839 2.192064 17 H 4.291062 2.464154 2.191183 2.351849 2.775401 18 H 3.981927 2.596978 2.179778 2.998037 2.344863 19 C 2.956822 4.444764 3.658085 3.470904 4.586074 20 C 4.444712 2.956854 4.091697 4.018715 5.168103 21 O 4.222032 4.222093 4.442918 4.206214 5.479919 22 O 3.140329 5.602549 4.332579 4.056600 5.114715 23 O 5.602500 3.140386 5.036131 4.951025 6.106066 16 17 18 19 20 16 C 0.000000 17 H 1.081604 0.000000 18 H 1.083730 1.747779 0.000000 19 C 4.253900 4.687049 5.181427 0.000000 20 C 3.798777 3.970883 4.727934 2.300356 0.000000 21 O 4.616522 4.856465 5.594406 1.398456 1.398484 22 O 5.201193 5.651369 6.094542 1.188315 3.428558 23 O 4.461909 4.455754 5.326837 3.428538 1.188308 21 22 23 21 O 0.000000 22 O 2.273807 0.000000 23 O 2.273808 4.496207 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 -1.722786 0.768654 1.328281 2 6 0 -1.085172 1.316595 0.014069 3 6 0 -1.085113 -1.316620 -0.014092 4 6 0 -1.956060 -0.763835 1.159293 5 1 0 -1.041426 0.953592 2.148576 6 1 0 -2.653760 1.278529 1.542920 7 1 0 -1.747297 -1.288820 2.081613 8 1 0 -2.991894 -0.951477 0.901808 9 6 0 0.251481 0.657801 -0.026241 10 6 0 0.251513 -0.657797 0.026209 11 1 0 -1.030480 -2.394718 -0.000524 12 1 0 -1.030603 2.394696 0.000507 13 6 0 -1.722759 -0.768682 -1.328284 14 1 0 -1.041382 -0.953536 -2.148586 15 1 0 -2.653692 -1.278615 -1.542958 16 6 0 -1.956164 0.763777 -1.159245 17 1 0 -1.747526 1.288798 -2.081575 18 1 0 -2.991998 0.951340 -0.901682 19 6 0 1.651232 -1.149685 0.032820 20 6 0 1.651177 1.149734 -0.032822 21 8 0 2.446698 0.000025 -0.000038 22 8 0 2.105805 -2.247283 0.059907 23 8 0 2.105743 2.247328 -0.059873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2808994 0.7947986 0.6074667 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.3633858496 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.710816466 A.U. after 12 cycles Convg = 0.7657D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801327 -0.000425882 -0.000215580 2 6 -0.000376716 -0.000363396 -0.000052478 3 6 0.000452216 -0.000018485 0.000256937 4 6 0.000030826 0.000394041 -0.000142186 5 1 -0.001047405 0.000660309 -0.001120920 6 1 0.000737009 0.001336462 0.000805353 7 1 0.000002567 -0.001414805 0.001106614 8 1 0.000022909 -0.000632487 -0.001557924 9 6 0.000035292 -0.000210214 -0.000149964 10 6 -0.000001754 0.000017955 0.000259806 11 1 0.000238482 0.000288529 0.000575462 12 1 -0.000209561 -0.000420414 -0.000499454 13 6 -0.000656708 -0.000254914 0.000602337 14 1 0.000585840 0.001556592 -0.000138854 15 1 -0.000956840 -0.000270777 -0.001410991 16 6 -0.000169598 0.000295020 -0.000238410 17 1 0.000619718 -0.001579876 0.000592208 18 1 -0.000094750 0.000990336 0.001352918 19 6 -0.000102360 -0.000103806 -0.000242471 20 6 0.000101787 0.000181764 0.000202426 21 8 -0.000008731 0.000002524 -0.000003348 22 8 0.000001698 0.000010747 0.000050448 23 8 -0.000005247 -0.000039221 -0.000031927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579876 RMS 0.000631425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000855237 RMS 0.000360317 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 --- 0.00305 0.00454 0.00629 0.01514 0.01519 Eigenvalues --- 0.02152 0.02305 0.02401 0.03149 0.03254 Eigenvalues --- 0.04583 0.04662 0.04681 0.04763 0.04917 Eigenvalues --- 0.05011 0.05019 0.05560 0.05839 0.06953 Eigenvalues --- 0.07712 0.07776 0.08283 0.08292 0.09019 Eigenvalues --- 0.09081 0.09311 0.09756 0.11210 0.11304 Eigenvalues --- 0.11539 0.12326 0.14668 0.16008 0.21568 Eigenvalues --- 0.22260 0.23124 0.23982 0.24089 0.25006 Eigenvalues --- 0.25608 0.26430 0.27491 0.27892 0.28943 Eigenvalues --- 0.30085 0.33836 0.35242 0.36460 0.36797 Eigenvalues --- 0.36969 0.37119 0.37368 0.37724 0.37784 Eigenvalues --- 0.37825 0.38066 0.38086 0.38311 0.38532 Eigenvalues --- 0.59626 1.04187 1.059161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00823 -0.00809 -0.00012 -0.00016 0.00265 R6 R7 R8 R9 R10 1 -0.00094 0.00833 0.00834 0.00265 -0.00094 R11 R12 R13 R14 R15 1 0.00823 -0.00043 0.00017 0.00118 -0.00057 R16 R17 R18 R19 R20 1 -0.00057 -0.00012 -0.00016 -0.00809 -0.00043 R21 R22 R23 R24 R25 1 0.00017 0.00022 0.00007 0.00022 0.00007 A1 A2 A3 A4 A5 1 -0.02108 -0.00681 0.02239 -0.00343 0.00547 A6 A7 A8 A9 A10 1 0.00341 -0.02645 0.01192 -0.01018 0.00301 A11 A12 A13 A14 A15 1 0.01559 0.00366 0.01560 0.00366 -0.01018 A16 A17 A18 A19 A20 1 0.00301 -0.02645 0.01192 -0.00418 0.00851 A21 A22 A23 A24 A25 1 -0.00862 0.01794 -0.01256 -0.00209 -0.00159 A26 A27 A28 A29 A30 1 -0.00012 -0.00017 -0.00159 -0.00012 -0.00017 A31 A32 A33 A34 A35 1 -0.00681 0.02239 -0.02108 0.00341 -0.00343 A36 A37 A38 A39 A40 1 0.00547 -0.00419 0.01794 -0.01255 0.00851 A41 A42 A43 A44 A45 1 -0.00862 -0.00209 0.00012 0.00005 -0.00017 A46 A47 A48 A49 D1 1 0.00012 0.00005 -0.00017 -0.00010 -0.09900 D2 D3 D4 D5 D6 1 -0.09215 -0.09709 -0.11928 -0.11243 -0.11736 D7 D8 D9 D10 D11 1 -0.10605 -0.09920 -0.10414 0.14642 0.17227 D12 D13 D14 D15 D16 1 0.16950 0.16935 0.19520 0.19244 0.16384 D17 D18 D19 D20 D21 1 0.18968 0.18692 -0.01049 0.02504 -0.01170 D22 D23 D24 D25 D26 1 0.02382 0.00720 0.04272 -0.08267 -0.10307 D27 D28 D29 D30 D31 1 -0.10286 -0.11093 -0.13132 -0.13112 -0.09284 D32 D33 D34 D35 D36 1 -0.11324 -0.11304 -0.11093 -0.13132 -0.13112 D37 D38 D39 D40 D41 1 -0.09284 -0.11324 -0.11304 -0.08267 -0.10306 D42 D43 D44 D45 D46 1 -0.10286 0.00720 0.04273 -0.01170 0.02382 D47 D48 D49 D50 D51 1 -0.01048 0.02504 -0.11737 -0.10414 -0.09709 D52 D53 D54 D55 D56 1 -0.11928 -0.10606 -0.09901 -0.11243 -0.09921 D57 D58 D59 D60 D61 1 -0.09215 0.04420 0.01732 0.01732 -0.00956 D62 D63 D64 D65 D66 1 -0.02607 -0.02675 0.00778 0.00710 -0.02607 D67 D68 D69 D70 D71 1 -0.02675 0.00778 0.00710 0.14642 0.17227 D72 D73 D74 D75 D76 1 0.16950 0.16935 0.19520 0.19244 0.16384 D77 D78 D79 D80 D81 1 0.18969 0.18692 -0.00268 -0.00208 -0.00268 D82 1 -0.00207 RFO step: Lambda0=6.111621600D-03 Lambda=-1.09876667D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.02452163 RMS(Int)= 0.00037076 Iteration 2 RMS(Cart)= 0.00043622 RMS(Int)= 0.00007388 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94818 0.00046 0.00000 0.00287 0.00286 2.95104 R2 2.94670 -0.00028 0.00000 -0.00269 -0.00271 2.94398 R3 2.04522 -0.00005 0.00000 -0.00005 -0.00005 2.04517 R4 2.04646 0.00005 0.00000 -0.00005 -0.00005 2.04641 R5 2.81707 0.00015 0.00000 0.00088 0.00090 2.81797 R6 2.04009 0.00000 0.00000 -0.00032 -0.00032 2.03977 R7 2.95239 0.00029 0.00000 0.00279 0.00278 2.95517 R8 2.95242 0.00028 0.00000 0.00278 0.00277 2.95520 R9 2.81705 0.00016 0.00000 0.00088 0.00090 2.81795 R10 2.04008 0.00000 0.00000 -0.00032 -0.00032 2.03976 R11 2.94817 0.00046 0.00000 0.00287 0.00287 2.95104 R12 2.04393 0.00003 0.00000 -0.00013 -0.00013 2.04380 R13 2.04794 -0.00006 0.00000 0.00004 0.00004 2.04798 R14 2.48809 0.00007 0.00000 0.00038 0.00040 2.48849 R15 2.80368 -0.00002 0.00000 -0.00018 -0.00018 2.80349 R16 2.80369 -0.00003 0.00000 -0.00018 -0.00019 2.80350 R17 2.04522 -0.00005 0.00000 -0.00005 -0.00005 2.04517 R18 2.04645 0.00005 0.00000 -0.00005 -0.00005 2.04641 R19 2.94669 -0.00028 0.00000 -0.00269 -0.00271 2.94398 R20 2.04394 0.00003 0.00000 -0.00013 -0.00013 2.04380 R21 2.04795 -0.00007 0.00000 0.00004 0.00004 2.04799 R22 2.64270 -0.00002 0.00000 0.00005 0.00007 2.64277 R23 2.24559 -0.00001 0.00000 0.00002 0.00002 2.24561 R24 2.64275 -0.00003 0.00000 0.00004 0.00005 2.64281 R25 2.24558 0.00000 0.00000 0.00003 0.00003 2.24560 A1 1.89128 0.00015 0.00000 -0.00615 -0.00651 1.88477 A2 1.89774 0.00002 0.00000 -0.00221 -0.00215 1.89560 A3 1.93151 -0.00003 0.00000 0.00687 0.00700 1.93852 A4 1.92224 -0.00012 0.00000 -0.00138 -0.00130 1.92095 A5 1.93435 -0.00007 0.00000 0.00163 0.00174 1.93609 A6 1.88656 0.00004 0.00000 0.00120 0.00115 1.88771 A7 1.80701 0.00008 0.00000 -0.00803 -0.00806 1.79895 A8 1.96274 0.00005 0.00000 0.00388 0.00395 1.96668 A9 1.85512 -0.00003 0.00000 -0.00323 -0.00331 1.85181 A10 1.97759 0.00002 0.00000 0.00100 0.00102 1.97861 A11 1.89990 -0.00015 0.00000 0.00442 0.00436 1.90426 A12 1.95207 0.00003 0.00000 0.00117 0.00123 1.95330 A13 1.89986 -0.00016 0.00000 0.00443 0.00437 1.90424 A14 1.95207 0.00003 0.00000 0.00117 0.00123 1.95330 A15 1.85516 -0.00002 0.00000 -0.00324 -0.00332 1.85183 A16 1.97755 0.00003 0.00000 0.00101 0.00103 1.97858 A17 1.80701 0.00008 0.00000 -0.00803 -0.00805 1.79896 A18 1.96277 0.00004 0.00000 0.00388 0.00394 1.96671 A19 1.92380 0.00014 0.00000 -0.00098 -0.00132 1.92249 A20 1.93450 -0.00006 0.00000 0.00264 0.00275 1.93725 A21 1.91655 -0.00012 0.00000 -0.00297 -0.00292 1.91363 A22 1.94025 -0.00005 0.00000 0.00551 0.00563 1.94587 A23 1.86829 0.00004 0.00000 -0.00392 -0.00385 1.86443 A24 1.87868 0.00005 0.00000 -0.00059 -0.00064 1.87805 A25 2.02698 0.00004 0.00000 -0.00030 -0.00041 2.02656 A26 2.34549 -0.00002 0.00000 -0.00019 -0.00012 2.34537 A27 1.90865 -0.00001 0.00000 -0.00007 -0.00006 1.90859 A28 2.02695 0.00005 0.00000 -0.00029 -0.00041 2.02654 A29 2.34550 -0.00002 0.00000 -0.00019 -0.00012 2.34538 A30 1.90867 -0.00002 0.00000 -0.00007 -0.00006 1.90860 A31 1.89775 0.00002 0.00000 -0.00221 -0.00215 1.89560 A32 1.93153 -0.00003 0.00000 0.00687 0.00700 1.93853 A33 1.89128 0.00015 0.00000 -0.00615 -0.00651 1.88478 A34 1.88655 0.00004 0.00000 0.00121 0.00115 1.88770 A35 1.92224 -0.00012 0.00000 -0.00138 -0.00130 1.92095 A36 1.93433 -0.00007 0.00000 0.00164 0.00174 1.93608 A37 1.92379 0.00014 0.00000 -0.00098 -0.00132 1.92247 A38 1.94026 -0.00005 0.00000 0.00551 0.00562 1.94588 A39 1.86829 0.00004 0.00000 -0.00392 -0.00386 1.86444 A40 1.93449 -0.00005 0.00000 0.00264 0.00275 1.93724 A41 1.91657 -0.00012 0.00000 -0.00298 -0.00292 1.91365 A42 1.87866 0.00005 0.00000 -0.00059 -0.00063 1.87803 A43 1.83793 0.00001 0.00000 0.00007 0.00005 1.83798 A44 2.30128 0.00002 0.00000 0.00001 0.00001 2.30129 A45 2.14398 -0.00003 0.00000 -0.00007 -0.00007 2.14391 A46 1.83793 0.00001 0.00000 0.00007 0.00005 1.83798 A47 2.30131 0.00002 0.00000 0.00000 0.00001 2.30131 A48 2.14395 -0.00003 0.00000 -0.00006 -0.00006 2.14389 A49 1.93142 0.00001 0.00000 -0.00005 -0.00004 1.93138 D1 -1.15010 0.00055 0.00000 -0.02920 -0.02918 -1.17929 D2 2.99203 0.00045 0.00000 -0.02738 -0.02739 2.96464 D3 0.85048 0.00040 0.00000 -0.02902 -0.02908 0.82140 D4 0.93919 0.00051 0.00000 -0.03569 -0.03569 0.90350 D5 -1.20186 0.00041 0.00000 -0.03387 -0.03390 -1.23576 D6 2.93977 0.00036 0.00000 -0.03552 -0.03559 2.90418 D7 3.00881 0.00056 0.00000 -0.03151 -0.03146 2.97735 D8 0.86775 0.00046 0.00000 -0.02969 -0.02966 0.83809 D9 -1.27380 0.00041 0.00000 -0.03134 -0.03135 -1.30515 D10 0.32076 -0.00075 0.00000 0.04349 0.04345 0.36421 D11 2.47633 -0.00075 0.00000 0.05166 0.05162 2.52796 D12 -1.73339 -0.00081 0.00000 0.05068 0.05069 -1.68270 D13 -1.75311 -0.00080 0.00000 0.05067 0.05066 -1.70244 D14 0.40247 -0.00080 0.00000 0.05883 0.05884 0.46130 D15 2.47593 -0.00086 0.00000 0.05785 0.05791 2.53384 D16 2.44330 -0.00073 0.00000 0.04902 0.04896 2.49226 D17 -1.68431 -0.00074 0.00000 0.05718 0.05713 -1.62718 D18 0.38915 -0.00079 0.00000 0.05620 0.05620 0.44535 D19 0.97806 -0.00003 0.00000 -0.00320 -0.00326 0.97480 D20 -2.08556 -0.00020 0.00000 0.00730 0.00724 -2.07833 D21 3.10924 0.00009 0.00000 -0.00319 -0.00319 3.10605 D22 0.04561 -0.00008 0.00000 0.00731 0.00732 0.05293 D23 -0.99020 0.00002 0.00000 0.00246 0.00253 -0.98767 D24 2.22935 -0.00014 0.00000 0.01296 0.01303 2.24239 D25 -1.24339 0.00050 0.00000 -0.02436 -0.02428 -1.26766 D26 2.88759 0.00051 0.00000 -0.03087 -0.03080 2.85679 D27 0.84036 0.00046 0.00000 -0.03083 -0.03080 0.80956 D28 0.69294 0.00051 0.00000 -0.03315 -0.03316 0.65978 D29 -1.45927 0.00052 0.00000 -0.03966 -0.03968 -1.49896 D30 2.77668 0.00047 0.00000 -0.03961 -0.03968 2.73700 D31 2.89153 0.00045 0.00000 -0.02773 -0.02769 2.86384 D32 0.73932 0.00045 0.00000 -0.03423 -0.03421 0.70511 D33 -1.30791 0.00040 0.00000 -0.03419 -0.03421 -1.34212 D34 0.69305 0.00051 0.00000 -0.03317 -0.03318 0.65986 D35 -1.45918 0.00051 0.00000 -0.03968 -0.03970 -1.49888 D36 2.77677 0.00046 0.00000 -0.03963 -0.03970 2.73707 D37 2.89157 0.00045 0.00000 -0.02773 -0.02770 2.86387 D38 0.73935 0.00045 0.00000 -0.03424 -0.03422 0.70513 D39 -1.30790 0.00040 0.00000 -0.03420 -0.03421 -1.34211 D40 -1.24329 0.00050 0.00000 -0.02438 -0.02430 -1.26758 D41 2.88768 0.00051 0.00000 -0.03089 -0.03081 2.85686 D42 0.84043 0.00046 0.00000 -0.03085 -0.03081 0.80962 D43 -0.99025 0.00002 0.00000 0.00247 0.00254 -0.98771 D44 2.22928 -0.00014 0.00000 0.01298 0.01305 2.24232 D45 3.10924 0.00009 0.00000 -0.00319 -0.00319 3.10606 D46 0.04558 -0.00008 0.00000 0.00732 0.00732 0.05290 D47 0.97805 -0.00003 0.00000 -0.00320 -0.00326 0.97479 D48 -2.08561 -0.00020 0.00000 0.00731 0.00725 -2.07837 D49 2.93969 0.00037 0.00000 -0.03550 -0.03557 2.90412 D50 -1.27389 0.00041 0.00000 -0.03132 -0.03133 -1.30522 D51 0.85039 0.00041 0.00000 -0.02900 -0.02906 0.82133 D52 0.93913 0.00052 0.00000 -0.03568 -0.03568 0.90345 D53 3.00874 0.00057 0.00000 -0.03150 -0.03144 2.97730 D54 -1.15017 0.00056 0.00000 -0.02918 -0.02917 -1.17934 D55 -1.20190 0.00041 0.00000 -0.03387 -0.03389 -1.23579 D56 0.86771 0.00046 0.00000 -0.02968 -0.02965 0.83806 D57 2.99199 0.00045 0.00000 -0.02737 -0.02738 2.96461 D58 0.09945 -0.00023 0.00000 0.01298 0.01298 0.11242 D59 -3.10115 -0.00011 0.00000 0.00502 0.00502 -3.09613 D60 -3.10117 -0.00011 0.00000 0.00503 0.00503 -3.09615 D61 -0.01858 0.00002 0.00000 -0.00293 -0.00293 -0.02151 D62 3.08257 0.00014 0.00000 -0.00762 -0.00763 3.07494 D63 -0.06009 0.00013 0.00000 -0.00783 -0.00783 -0.06793 D64 0.01515 -0.00002 0.00000 0.00238 0.00238 0.01753 D65 -3.12751 -0.00003 0.00000 0.00217 0.00217 -3.12534 D66 3.08253 0.00015 0.00000 -0.00761 -0.00762 3.07491 D67 -0.06009 0.00013 0.00000 -0.00783 -0.00783 -0.06792 D68 0.01509 -0.00001 0.00000 0.00239 0.00239 0.01748 D69 -3.12754 -0.00003 0.00000 0.00218 0.00218 -3.12536 D70 0.32086 -0.00075 0.00000 0.04347 0.04343 0.36428 D71 2.47643 -0.00075 0.00000 0.05164 0.05160 2.52803 D72 -1.73331 -0.00081 0.00000 0.05066 0.05067 -1.68264 D73 -1.75302 -0.00080 0.00000 0.05065 0.05065 -1.70237 D74 0.40255 -0.00080 0.00000 0.05882 0.05882 0.46137 D75 2.47600 -0.00085 0.00000 0.05784 0.05789 2.53389 D76 2.44341 -0.00073 0.00000 0.04900 0.04894 2.49234 D77 -1.68421 -0.00074 0.00000 0.05716 0.05711 -1.62710 D78 0.38924 -0.00079 0.00000 0.05618 0.05618 0.44542 D79 -0.00515 0.00000 0.00000 -0.00083 -0.00083 -0.00598 D80 3.13736 0.00002 0.00000 -0.00064 -0.00065 3.13672 D81 -0.00526 0.00001 0.00000 -0.00081 -0.00081 -0.00607 D82 3.13728 0.00002 0.00000 -0.00063 -0.00063 3.13666 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.101219 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy= 1.433453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020898 -0.144193 0.027668 2 6 0 0.008935 0.017149 1.580650 3 6 0 2.463978 -0.014203 0.627309 4 6 0 1.408825 0.153920 -0.514587 5 1 0 -0.302755 -1.162071 -0.208461 6 1 0 -0.750276 0.520165 -0.418805 7 1 0 1.640196 -0.474890 -1.363575 8 1 0 1.465618 1.184537 -0.844899 9 6 0 0.873037 -1.115634 2.020898 10 6 0 2.074754 -1.170163 1.485168 11 1 0 3.468714 -0.087887 0.239788 12 1 0 -0.976849 -0.000531 2.019986 13 6 0 2.273146 1.210580 1.577127 14 1 0 2.805952 1.018730 2.499403 15 1 0 2.677544 2.112704 1.135162 16 6 0 0.749456 1.365374 1.862456 17 1 0 0.577433 1.708058 2.873739 18 1 0 0.325929 2.102362 1.190157 19 6 0 2.777548 -2.380857 1.976307 20 6 0 0.667392 -2.301127 2.888780 21 8 0 1.863778 -3.021961 2.818796 22 8 0 3.867161 -2.805530 1.765316 23 8 0 -0.260735 -2.654777 3.541175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561625 0.000000 3 C 2.559506 2.633833 0.000000 4 C 1.557890 2.523572 1.563822 0.000000 5 H 1.082255 2.165324 3.109810 2.180607 0.000000 6 H 1.082914 2.197100 3.422182 2.192037 1.753407 7 H 2.191838 3.401702 2.203286 1.081533 2.362533 8 H 2.176379 3.060721 2.145017 1.083745 3.006454 9 C 2.390770 1.491203 2.384603 2.885744 2.520850 10 C 2.751123 2.384625 1.491194 2.489112 2.919074 11 H 3.496506 3.712010 1.079397 2.206965 3.946996 12 H 2.214455 1.079397 3.712011 3.484158 2.601836 13 C 3.082024 2.559481 1.561622 2.497769 3.931038 14 H 3.931023 3.109755 2.165324 3.432783 4.663955 15 H 3.688050 3.422176 2.197102 2.857999 4.627273 16 C 2.497736 1.563809 2.523570 2.748222 3.432757 17 H 3.448035 2.203280 3.401716 3.819334 4.302595 18 H 2.553170 2.145014 3.060701 2.806286 3.606646 19 C 4.078132 3.684046 2.742111 3.808287 3.968238 20 C 3.648570 2.742111 3.684018 4.261441 3.439699 21 O 4.429892 3.769567 3.769544 4.626515 4.161410 22 O 5.021866 4.784091 3.324980 4.472104 4.897443 23 O 4.324961 3.324992 4.784068 5.208207 4.036051 6 7 8 9 10 6 H 0.000000 7 H 2.756280 0.000000 8 H 2.352262 1.747341 0.000000 9 C 3.356059 3.528986 3.722194 0.000000 10 C 3.803040 2.964385 3.368215 1.316853 0.000000 11 H 4.313160 2.462524 2.609215 3.311518 2.159958 12 H 2.504029 4.303769 3.946847 2.159985 3.311548 13 C 3.688022 3.448067 2.553232 2.751092 2.390763 14 H 4.627231 4.302614 3.606708 2.919012 2.520828 15 H 4.086679 3.743718 2.500180 3.803017 3.356051 16 C 2.857924 3.819328 2.806308 2.489132 2.885777 17 H 3.743628 4.883600 3.858914 2.964448 3.529058 18 H 2.500065 3.858895 2.506541 3.368227 3.722208 19 C 5.157328 4.010123 4.732061 2.286906 1.483549 20 C 4.572700 4.729060 5.169853 1.483544 2.286892 21 O 5.464612 4.902018 5.592479 2.291788 2.291774 22 O 6.095191 4.492351 5.338658 3.447586 2.442465 23 O 5.099152 5.694034 6.079332 2.442467 3.447572 11 12 13 14 15 11 H 0.000000 12 H 4.789548 0.000000 13 C 2.214469 3.496482 0.000000 14 H 2.601867 3.946938 1.082257 0.000000 15 H 2.504046 4.313151 1.082913 1.753403 0.000000 16 C 3.484162 2.206953 1.557885 2.180606 2.192027 17 H 4.303791 2.462512 2.191832 2.362540 2.756239 18 H 3.946833 2.609216 2.176391 3.006476 2.352281 19 C 2.958195 4.445600 3.648587 3.439713 4.572704 20 C 4.445559 2.958221 4.078108 3.968187 5.157305 21 O 4.223256 4.223304 4.429867 4.161356 5.464579 22 O 3.141907 5.603330 4.324978 4.036089 5.099148 23 O 5.603291 3.141951 5.021855 4.897399 6.095184 16 17 18 19 20 16 C 0.000000 17 H 1.081534 0.000000 18 H 1.083749 1.747334 0.000000 19 C 4.261499 4.729177 5.169886 0.000000 20 C 3.808321 4.010222 4.732085 2.300375 0.000000 21 O 4.626555 4.902120 5.592506 1.398491 1.398513 22 O 5.208259 5.694154 6.079353 1.188327 3.428574 23 O 4.472159 4.492475 5.338711 3.428558 1.188321 21 22 23 21 O 0.000000 22 O 2.273809 0.000000 23 O 2.273810 4.496213 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 -1.706748 0.764996 1.337714 2 6 0 -1.085593 1.316816 0.015469 3 6 0 -1.085547 -1.316836 -0.015488 4 6 0 -1.971257 -0.758256 1.145996 5 1 0 -1.000140 0.920699 2.142536 6 1 0 -2.621752 1.288267 1.586025 7 1 0 -1.804077 -1.299568 2.067271 8 1 0 -3.003750 -0.915112 0.856412 9 6 0 0.251292 0.657749 -0.029896 10 6 0 0.251318 -0.657747 0.029871 11 1 0 -1.032156 -2.394782 0.001196 12 1 0 -1.032253 2.394765 -0.001210 13 6 0 -1.706729 -0.765016 -1.337717 14 1 0 -1.000109 -0.920650 -2.142544 15 1 0 -2.621699 -1.288331 -1.586055 16 6 0 -1.971339 0.758210 -1.145958 17 1 0 -1.804258 1.299546 -2.067237 18 1 0 -3.003828 0.915003 -0.856313 19 6 0 1.650952 -1.149568 0.037157 20 6 0 1.650909 1.149606 -0.037159 21 8 0 2.446466 0.000020 -0.000029 22 8 0 2.105571 -2.247068 0.067744 23 8 0 2.105522 2.247103 -0.067717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830661 0.7948491 0.6077652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6324376450 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.709358915 A.U. after 12 cycles Convg = 0.7653D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946218 -0.000566065 -0.000141416 2 6 -0.000223326 -0.000404585 -0.000168444 3 6 0.000301414 0.000013728 0.000380415 4 6 0.000175025 0.000533452 -0.000176305 5 1 -0.001365557 0.000767442 -0.001398918 6 1 0.000834127 0.001669602 0.000996296 7 1 0.000061495 -0.001810087 0.001317733 8 1 0.000086749 -0.000767071 -0.002014443 9 6 0.000016928 -0.000234821 -0.000165728 10 6 0.000021629 0.000024802 0.000285579 11 1 0.000305671 0.000364229 0.000716490 12 1 -0.000271699 -0.000521976 -0.000626033 13 6 -0.000737312 -0.000427670 0.000705451 14 1 0.000803760 0.001934529 -0.000135475 15 1 -0.001116411 -0.000304056 -0.001771748 16 6 -0.000353838 0.000343927 -0.000313376 17 1 0.000720848 -0.001957090 0.000819248 18 1 -0.000193052 0.001288417 0.001717271 19 6 -0.000126886 -0.000139663 -0.000297475 20 6 0.000122757 0.000218742 0.000255778 21 8 -0.000006969 0.000002437 -0.000002840 22 8 0.000006218 0.000015715 0.000057742 23 8 -0.000007789 -0.000043938 -0.000039802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014443 RMS 0.000786090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001064044 RMS 0.000448364 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 --- 0.00371 0.00454 0.00629 0.01514 0.01519 Eigenvalues --- 0.02152 0.02304 0.02400 0.03148 0.03254 Eigenvalues --- 0.04583 0.04661 0.04679 0.04763 0.04914 Eigenvalues --- 0.05011 0.05019 0.05550 0.05838 0.06953 Eigenvalues --- 0.07710 0.07773 0.08282 0.08291 0.09017 Eigenvalues --- 0.09071 0.09308 0.09753 0.11203 0.11297 Eigenvalues --- 0.11537 0.12324 0.14666 0.15989 0.21561 Eigenvalues --- 0.22241 0.23122 0.23948 0.23951 0.24892 Eigenvalues --- 0.25603 0.26408 0.27445 0.27863 0.28832 Eigenvalues --- 0.30065 0.33834 0.35231 0.36456 0.36799 Eigenvalues --- 0.36968 0.37119 0.37368 0.37715 0.37783 Eigenvalues --- 0.37822 0.38065 0.38085 0.38311 0.38532 Eigenvalues --- 0.59573 1.04187 1.059161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01049 -0.00876 -0.00021 -0.00024 0.00329 R6 R7 R8 R9 R10 1 -0.00105 0.00915 0.00915 0.00329 -0.00105 R11 R12 R13 R14 R15 1 0.01049 -0.00043 -0.00020 0.00137 -0.00063 R16 R17 R18 R19 R20 1 -0.00063 -0.00021 -0.00024 -0.00875 -0.00043 R21 R22 R23 R24 R25 1 -0.00020 0.00023 0.00008 0.00023 0.00008 A1 A2 A3 A4 A5 1 -0.02244 -0.00877 0.02513 -0.00528 0.00765 A6 A7 A8 A9 A10 1 0.00334 -0.02742 0.01350 -0.00974 0.00347 A11 A12 A13 A14 A15 1 0.01390 0.00360 0.01390 0.00360 -0.00974 A16 A17 A18 A19 A20 1 0.00347 -0.02742 0.01350 -0.00582 0.01024 A21 A22 A23 A24 A25 1 -0.00907 0.01932 -0.01273 -0.00324 -0.00175 A26 A27 A28 A29 A30 1 -0.00013 -0.00021 -0.00175 -0.00013 -0.00021 A31 A32 A33 A34 A35 1 -0.00877 0.02513 -0.02244 0.00334 -0.00528 A36 A37 A38 A39 A40 1 0.00766 -0.00582 0.01932 -0.01272 0.01024 A41 A42 A43 A44 A45 1 -0.00907 -0.00324 0.00017 0.00004 -0.00020 A46 A47 A48 A49 D1 1 0.00017 0.00004 -0.00020 -0.00013 -0.09645 D2 D3 D4 D5 D6 1 -0.09031 -0.09642 -0.12046 -0.11432 -0.12042 D7 D8 D9 D10 D11 1 -0.10685 -0.10071 -0.10682 0.14287 0.17065 D12 D13 D14 D15 D16 1 0.16722 0.16970 0.19748 0.19405 0.16407 D17 D18 D19 D20 D21 1 0.19186 0.18842 -0.01068 0.02414 -0.01033 D22 D23 D24 D25 D26 1 0.02450 0.00774 0.04256 -0.07875 -0.10132 D27 D28 D29 D30 D31 1 -0.10029 -0.10871 -0.13128 -0.13025 -0.09113 D32 D33 D34 D35 D36 1 -0.11369 -0.11267 -0.10871 -0.13128 -0.13025 D37 D38 D39 D40 D41 1 -0.09112 -0.11369 -0.11266 -0.07874 -0.10131 D42 D43 D44 D45 D46 1 -0.10029 0.00774 0.04257 -0.01033 0.02450 D47 D48 D49 D50 D51 1 -0.01068 0.02415 -0.12043 -0.10682 -0.09642 D52 D53 D54 D55 D56 1 -0.12046 -0.10686 -0.09646 -0.11432 -0.10072 D57 D58 D59 D60 D61 1 -0.09031 0.04265 0.01630 0.01631 -0.01004 D62 D63 D64 D65 D66 1 -0.02503 -0.02579 0.00817 0.00741 -0.02504 D67 D68 D69 D70 D71 1 -0.02580 0.00817 0.00741 0.14287 0.17065 D72 D73 D74 D75 D76 1 0.16722 0.16970 0.19749 0.19405 0.16408 D77 D78 D79 D80 D81 1 0.19186 0.18843 -0.00281 -0.00214 -0.00281 D82 1 -0.00214 RFO step: Lambda0=7.592839761D-03 Lambda=-1.47456978D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.02435458 RMS(Int)= 0.00036974 Iteration 2 RMS(Cart)= 0.00043224 RMS(Int)= 0.00007026 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95104 0.00054 0.00000 0.00361 0.00361 2.95465 R2 2.94398 -0.00021 0.00000 -0.00289 -0.00290 2.94108 R3 2.04517 -0.00006 0.00000 -0.00008 -0.00008 2.04509 R4 2.04641 0.00005 0.00000 -0.00008 -0.00008 2.04633 R5 2.81797 0.00015 0.00000 0.00109 0.00111 2.81908 R6 2.03977 0.00000 0.00000 -0.00035 -0.00035 2.03941 R7 2.95517 0.00030 0.00000 0.00303 0.00302 2.95819 R8 2.95520 0.00030 0.00000 0.00302 0.00301 2.95821 R9 2.81795 0.00016 0.00000 0.00110 0.00112 2.81906 R10 2.03976 0.00000 0.00000 -0.00035 -0.00035 2.03941 R11 2.95104 0.00054 0.00000 0.00362 0.00361 2.95465 R12 2.04380 0.00003 0.00000 -0.00013 -0.00013 2.04367 R13 2.04798 -0.00011 0.00000 -0.00009 -0.00009 2.04789 R14 2.48849 0.00006 0.00000 0.00044 0.00046 2.48895 R15 2.80349 -0.00002 0.00000 -0.00019 -0.00020 2.80329 R16 2.80350 -0.00002 0.00000 -0.00020 -0.00020 2.80330 R17 2.04517 -0.00006 0.00000 -0.00008 -0.00008 2.04509 R18 2.04641 0.00005 0.00000 -0.00008 -0.00008 2.04633 R19 2.94398 -0.00021 0.00000 -0.00288 -0.00290 2.94107 R20 2.04380 0.00003 0.00000 -0.00013 -0.00013 2.04367 R21 2.04799 -0.00011 0.00000 -0.00009 -0.00009 2.04789 R22 2.64277 -0.00003 0.00000 0.00005 0.00006 2.64283 R23 2.24561 -0.00001 0.00000 0.00003 0.00003 2.24564 R24 2.64281 -0.00003 0.00000 0.00004 0.00005 2.64286 R25 2.24560 0.00000 0.00000 0.00003 0.00003 2.24563 A1 1.88477 0.00019 0.00000 -0.00651 -0.00685 1.87792 A2 1.89560 0.00001 0.00000 -0.00298 -0.00293 1.89267 A3 1.93852 -0.00005 0.00000 0.00783 0.00796 1.94647 A4 1.92095 -0.00013 0.00000 -0.00208 -0.00201 1.91893 A5 1.93609 -0.00007 0.00000 0.00243 0.00254 1.93863 A6 1.88771 0.00003 0.00000 0.00117 0.00112 1.88883 A7 1.79895 0.00008 0.00000 -0.00835 -0.00838 1.79057 A8 1.96668 0.00004 0.00000 0.00438 0.00444 1.97112 A9 1.85181 0.00004 0.00000 -0.00298 -0.00306 1.84875 A10 1.97861 0.00003 0.00000 0.00116 0.00118 1.97979 A11 1.90426 -0.00018 0.00000 0.00385 0.00380 1.90806 A12 1.95330 -0.00001 0.00000 0.00110 0.00115 1.95445 A13 1.90424 -0.00018 0.00000 0.00386 0.00380 1.90804 A14 1.95330 -0.00001 0.00000 0.00110 0.00115 1.95445 A15 1.85183 0.00004 0.00000 -0.00299 -0.00306 1.84877 A16 1.97858 0.00003 0.00000 0.00116 0.00118 1.97977 A17 1.79896 0.00008 0.00000 -0.00835 -0.00838 1.79058 A18 1.96671 0.00003 0.00000 0.00437 0.00443 1.97114 A19 1.92249 0.00013 0.00000 -0.00146 -0.00178 1.92071 A20 1.93725 -0.00004 0.00000 0.00319 0.00330 1.94055 A21 1.91363 -0.00011 0.00000 -0.00308 -0.00303 1.91060 A22 1.94587 -0.00007 0.00000 0.00594 0.00605 1.95193 A23 1.86443 0.00005 0.00000 -0.00400 -0.00394 1.86049 A24 1.87805 0.00003 0.00000 -0.00102 -0.00105 1.87699 A25 2.02656 0.00006 0.00000 -0.00033 -0.00044 2.02612 A26 2.34537 -0.00003 0.00000 -0.00020 -0.00013 2.34524 A27 1.90859 -0.00001 0.00000 -0.00008 -0.00008 1.90851 A28 2.02654 0.00006 0.00000 -0.00033 -0.00044 2.02611 A29 2.34538 -0.00003 0.00000 -0.00020 -0.00013 2.34525 A30 1.90860 -0.00002 0.00000 -0.00009 -0.00008 1.90852 A31 1.89560 0.00001 0.00000 -0.00298 -0.00293 1.89267 A32 1.93853 -0.00005 0.00000 0.00783 0.00796 1.94648 A33 1.88478 0.00019 0.00000 -0.00651 -0.00685 1.87793 A34 1.88770 0.00003 0.00000 0.00117 0.00113 1.88882 A35 1.92095 -0.00013 0.00000 -0.00208 -0.00201 1.91893 A36 1.93608 -0.00007 0.00000 0.00244 0.00254 1.93862 A37 1.92247 0.00013 0.00000 -0.00146 -0.00178 1.92070 A38 1.94588 -0.00007 0.00000 0.00594 0.00605 1.95193 A39 1.86444 0.00005 0.00000 -0.00400 -0.00394 1.86050 A40 1.93724 -0.00004 0.00000 0.00320 0.00330 1.94054 A41 1.91365 -0.00011 0.00000 -0.00309 -0.00304 1.91061 A42 1.87803 0.00003 0.00000 -0.00101 -0.00105 1.87698 A43 1.83798 0.00002 0.00000 0.00008 0.00007 1.83805 A44 2.30129 0.00002 0.00000 0.00000 0.00001 2.30129 A45 2.14391 -0.00003 0.00000 -0.00008 -0.00008 2.14384 A46 1.83798 0.00002 0.00000 0.00008 0.00007 1.83805 A47 2.30131 0.00001 0.00000 0.00000 0.00000 2.30131 A48 2.14389 -0.00003 0.00000 -0.00008 -0.00007 2.14382 A49 1.93138 0.00000 0.00000 -0.00007 -0.00005 1.93133 D1 -1.17929 0.00067 0.00000 -0.02833 -0.02831 -1.20760 D2 2.96464 0.00057 0.00000 -0.02672 -0.02673 2.93791 D3 0.82140 0.00053 0.00000 -0.02874 -0.02879 0.79261 D4 0.90350 0.00064 0.00000 -0.03619 -0.03618 0.86731 D5 -1.23576 0.00053 0.00000 -0.03458 -0.03460 -1.27036 D6 2.90418 0.00049 0.00000 -0.03660 -0.03666 2.86752 D7 2.97735 0.00066 0.00000 -0.03194 -0.03189 2.94546 D8 0.83809 0.00055 0.00000 -0.03034 -0.03031 0.80779 D9 -1.30515 0.00051 0.00000 -0.03236 -0.03237 -1.33752 D10 0.36421 -0.00093 0.00000 0.04223 0.04219 0.40640 D11 2.52796 -0.00095 0.00000 0.05104 0.05100 2.57896 D12 -1.68270 -0.00101 0.00000 0.04980 0.04981 -1.63289 D13 -1.70244 -0.00098 0.00000 0.05085 0.05084 -1.65161 D14 0.46130 -0.00101 0.00000 0.05965 0.05966 0.52096 D15 2.53384 -0.00106 0.00000 0.05842 0.05846 2.59230 D16 2.49226 -0.00090 0.00000 0.04918 0.04912 2.54138 D17 -1.62718 -0.00093 0.00000 0.05799 0.05794 -1.56924 D18 0.44535 -0.00098 0.00000 0.05675 0.05675 0.50210 D19 0.97480 -0.00001 0.00000 -0.00320 -0.00326 0.97154 D20 -2.07833 -0.00022 0.00000 0.00705 0.00699 -2.07134 D21 3.10605 0.00010 0.00000 -0.00271 -0.00271 3.10334 D22 0.05293 -0.00010 0.00000 0.00754 0.00754 0.06047 D23 -0.98767 -0.00003 0.00000 0.00258 0.00265 -0.98502 D24 2.24239 -0.00023 0.00000 0.01283 0.01290 2.25529 D25 -1.26766 0.00062 0.00000 -0.02300 -0.02292 -1.29058 D26 2.85679 0.00062 0.00000 -0.03024 -0.03016 2.82663 D27 0.80956 0.00060 0.00000 -0.02985 -0.02981 0.77975 D28 0.65978 0.00066 0.00000 -0.03230 -0.03232 0.62746 D29 -1.49896 0.00066 0.00000 -0.03954 -0.03956 -1.53852 D30 2.73700 0.00064 0.00000 -0.03915 -0.03921 2.69779 D31 2.86384 0.00055 0.00000 -0.02709 -0.02706 2.83678 D32 0.70511 0.00056 0.00000 -0.03433 -0.03431 0.67080 D33 -1.34212 0.00053 0.00000 -0.03394 -0.03395 -1.37607 D34 0.65986 0.00066 0.00000 -0.03232 -0.03233 0.62753 D35 -1.49888 0.00066 0.00000 -0.03955 -0.03958 -1.53846 D36 2.73707 0.00063 0.00000 -0.03916 -0.03922 2.69784 D37 2.86387 0.00055 0.00000 -0.02710 -0.02707 2.83681 D38 0.70513 0.00056 0.00000 -0.03433 -0.03431 0.67082 D39 -1.34211 0.00053 0.00000 -0.03394 -0.03396 -1.37606 D40 -1.26758 0.00062 0.00000 -0.02302 -0.02293 -1.29051 D41 2.85686 0.00062 0.00000 -0.03025 -0.03018 2.82668 D42 0.80962 0.00060 0.00000 -0.02986 -0.02982 0.77980 D43 -0.98771 -0.00003 0.00000 0.00259 0.00266 -0.98505 D44 2.24232 -0.00023 0.00000 0.01284 0.01291 2.25524 D45 3.10606 0.00010 0.00000 -0.00271 -0.00271 3.10335 D46 0.05290 -0.00010 0.00000 0.00754 0.00755 0.06045 D47 0.97479 -0.00001 0.00000 -0.00320 -0.00326 0.97153 D48 -2.07837 -0.00021 0.00000 0.00706 0.00700 -2.07137 D49 2.90412 0.00049 0.00000 -0.03659 -0.03665 2.86747 D50 -1.30522 0.00051 0.00000 -0.03234 -0.03236 -1.33757 D51 0.82133 0.00053 0.00000 -0.02873 -0.02878 0.79255 D52 0.90345 0.00064 0.00000 -0.03618 -0.03618 0.86728 D53 2.97730 0.00066 0.00000 -0.03193 -0.03188 2.94542 D54 -1.17934 0.00067 0.00000 -0.02831 -0.02830 -1.20764 D55 -1.23579 0.00053 0.00000 -0.03458 -0.03460 -1.27039 D56 0.83806 0.00055 0.00000 -0.03033 -0.03030 0.80776 D57 2.96461 0.00057 0.00000 -0.02671 -0.02673 2.93788 D58 0.11242 -0.00029 0.00000 0.01242 0.01241 0.12484 D59 -3.09613 -0.00014 0.00000 0.00465 0.00465 -3.09148 D60 -3.09615 -0.00014 0.00000 0.00466 0.00466 -3.09149 D61 -0.02151 0.00002 0.00000 -0.00311 -0.00311 -0.02462 D62 3.07494 0.00018 0.00000 -0.00724 -0.00725 3.06769 D63 -0.06793 0.00016 0.00000 -0.00747 -0.00747 -0.07540 D64 0.01753 -0.00002 0.00000 0.00253 0.00252 0.02005 D65 -3.12534 -0.00004 0.00000 0.00230 0.00230 -3.12304 D66 3.07491 0.00019 0.00000 -0.00723 -0.00724 3.06767 D67 -0.06792 0.00016 0.00000 -0.00747 -0.00747 -0.07540 D68 0.01748 -0.00001 0.00000 0.00254 0.00253 0.02001 D69 -3.12536 -0.00004 0.00000 0.00230 0.00230 -3.12306 D70 0.36428 -0.00093 0.00000 0.04222 0.04217 0.40646 D71 2.52803 -0.00095 0.00000 0.05102 0.05099 2.57902 D72 -1.68264 -0.00101 0.00000 0.04979 0.04980 -1.63284 D73 -1.70237 -0.00098 0.00000 0.05083 0.05082 -1.65155 D74 0.46137 -0.00101 0.00000 0.05964 0.05964 0.52101 D75 2.53389 -0.00106 0.00000 0.05840 0.05845 2.59234 D76 2.49234 -0.00090 0.00000 0.04917 0.04911 2.54145 D77 -1.62710 -0.00093 0.00000 0.05797 0.05793 -1.56917 D78 0.44542 -0.00098 0.00000 0.05674 0.05674 0.50216 D79 -0.00598 0.00000 0.00000 -0.00088 -0.00088 -0.00686 D80 3.13672 0.00003 0.00000 -0.00067 -0.00068 3.13604 D81 -0.00607 0.00001 0.00000 -0.00086 -0.00086 -0.00693 D82 3.13666 0.00003 0.00000 -0.00066 -0.00066 3.13599 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.101121 0.001800 NO RMS Displacement 0.024395 0.001200 NO Predicted change in Energy= 1.793074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021375 -0.160488 0.030722 2 6 0 0.009758 0.020241 1.583465 3 6 0 2.462750 -0.015356 0.623388 4 6 0 1.399576 0.171904 -0.510246 5 1 0 -0.268400 -1.190942 -0.189118 6 1 0 -0.770612 0.472613 -0.428015 7 1 0 1.633950 -0.421379 -1.383544 8 1 0 1.439775 1.214475 -0.803208 9 6 0 0.875100 -1.111730 2.025356 10 6 0 2.072400 -1.172680 1.479920 11 1 0 3.464457 -0.091810 0.229138 12 1 0 -0.973504 0.007782 2.028140 13 6 0 2.279077 1.200601 1.588969 14 1 0 2.785887 0.978769 2.519090 15 1 0 2.709463 2.104407 1.176036 16 6 0 0.753405 1.372943 1.843624 17 1 0 0.563582 1.751443 2.838748 18 1 0 0.348231 2.089500 1.138796 19 6 0 2.774262 -2.384571 1.969112 20 6 0 0.670356 -2.295874 2.895110 21 8 0 1.863622 -3.021236 2.818385 22 8 0 3.861166 -2.813228 1.752208 23 8 0 -0.255043 -2.645630 3.553480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563535 0.000000 3 C 2.557967 2.634423 0.000000 4 C 1.556353 2.517583 1.565417 0.000000 5 H 1.082214 2.164806 3.082426 2.177755 0.000000 6 H 1.082873 2.204466 3.434850 2.192466 1.754054 7 H 2.192787 3.411183 2.208968 1.081465 2.374409 8 H 2.172768 3.027763 2.143394 1.083696 3.013470 9 C 2.384763 1.491792 2.384992 2.889995 2.493543 10 C 2.740182 2.385010 1.491785 2.494265 2.874954 11 H 3.492150 3.712371 1.079210 2.209065 3.913726 12 H 2.219131 1.079211 3.712372 3.478771 2.617316 13 C 3.093990 2.557946 1.563532 2.497687 3.920549 14 H 3.920536 3.082379 2.164807 3.427793 4.622846 15 H 3.728132 3.434844 2.204469 2.879916 4.646573 16 C 2.497660 1.565406 2.517580 2.720429 3.427774 17 H 3.447124 2.208963 3.411193 3.795997 4.303231 18 H 2.535129 2.143391 3.027747 2.738948 3.592337 19 C 4.064417 3.684336 2.742480 3.817400 3.916694 20 C 3.639105 2.742479 3.684313 4.268272 3.408020 21 O 4.416803 3.769936 3.769918 4.635867 4.115891 22 O 5.007461 4.784388 3.325341 4.482091 4.842920 23 O 4.317448 3.325350 4.784369 5.214416 4.015387 6 7 8 9 10 6 H 0.000000 7 H 2.737549 0.000000 8 H 2.361555 1.746572 0.000000 9 C 3.352244 3.559921 3.705518 0.000000 10 C 3.798674 2.992678 3.363242 1.317096 0.000000 11 H 4.322758 2.461730 2.621346 3.312312 2.161148 12 H 2.507974 4.315389 3.911081 2.161169 3.312335 13 C 3.728109 3.447150 2.535178 2.740157 2.384758 14 H 4.646538 4.303246 3.592386 2.874904 2.493526 15 H 4.164932 3.753369 2.514258 3.798654 3.352237 16 C 2.879856 3.795993 2.738966 2.494281 2.890021 17 H 3.753295 4.867710 3.784163 2.992727 3.559978 18 H 2.514166 3.784149 2.393431 3.363251 3.705528 19 C 5.145469 4.049042 4.734949 2.286943 1.483442 20 C 4.558955 4.769605 5.156754 1.483438 2.286931 21 O 5.448420 4.946535 5.588991 2.291785 2.291775 22 O 6.083050 4.529280 5.349362 3.447651 2.442381 23 O 5.083459 5.734963 6.062471 2.442383 3.447640 11 12 13 14 15 11 H 0.000000 12 H 4.789762 0.000000 13 C 2.219142 3.492129 0.000000 14 H 2.617341 3.913677 1.082216 0.000000 15 H 2.507987 4.322749 1.082872 1.754051 0.000000 16 C 3.478774 2.209056 1.556350 2.177753 2.192458 17 H 4.315405 2.461721 2.192783 2.374415 2.737517 18 H 3.911068 2.621348 2.172777 3.013486 2.361572 19 C 2.959836 4.446638 3.639118 3.408030 4.558958 20 C 4.446606 2.959855 4.064397 3.916651 5.145449 21 O 4.224737 4.224774 4.416783 4.115847 5.448391 22 O 3.143761 5.604308 4.317462 4.015417 5.083456 23 O 5.604278 3.143795 5.007451 4.842881 6.083041 16 17 18 19 20 16 C 0.000000 17 H 1.081465 0.000000 18 H 1.083698 1.746567 0.000000 19 C 4.268316 4.769695 5.156778 0.000000 20 C 3.817426 4.049118 4.734967 2.300383 0.000000 21 O 4.635898 4.946614 5.589011 1.398525 1.398542 22 O 5.214457 5.735055 6.062485 1.188341 3.428579 23 O 4.482132 4.529376 5.349402 3.428566 1.188337 21 22 23 21 O 0.000000 22 O 2.273804 0.000000 23 O 2.273805 4.496204 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 -1.690955 0.760864 1.346947 2 6 0 -1.086276 1.317098 0.016680 3 6 0 -1.086240 -1.317114 -0.016696 4 6 0 -1.985745 -0.752303 1.133264 5 1 0 -0.959487 0.886877 2.134514 6 1 0 -2.588683 1.296323 1.629756 7 1 0 -1.860249 -1.308498 2.052211 8 1 0 -3.013284 -0.878376 0.812848 9 6 0 0.250930 0.657699 -0.033463 10 6 0 0.250950 -0.657697 0.033445 11 1 0 -1.034286 -2.394885 0.003391 12 1 0 -1.034362 2.394872 -0.003403 13 6 0 -1.690939 -0.760878 -1.346949 14 1 0 -0.959462 -0.886835 -2.134520 15 1 0 -2.588638 -1.296371 -1.629783 16 6 0 -1.985809 0.752265 -1.133234 17 1 0 -1.860391 1.308477 -2.052182 18 1 0 -3.013342 0.878288 -0.812772 19 6 0 1.650497 -1.149438 0.041216 20 6 0 1.650463 1.149468 -0.041217 21 8 0 2.446065 0.000016 -0.000023 22 8 0 2.105170 -2.246837 0.075005 23 8 0 2.105131 2.246865 -0.074984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852514 0.7949500 0.6081491 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9240103604 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.707535579 A.U. after 12 cycles Convg = 0.6710D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138881 -0.000782941 -0.000017426 2 6 -0.000006459 -0.000446216 -0.000321751 3 6 0.000084741 0.000057101 0.000534705 4 6 0.000359317 0.000742812 -0.000218197 5 1 -0.001771050 0.000880259 -0.001750422 6 1 0.000942822 0.002088276 0.001227804 7 1 0.000142195 -0.002305667 0.001559550 8 1 0.000168805 -0.000912175 -0.002581638 9 6 -0.000010093 -0.000258368 -0.000173196 10 6 0.000053939 0.000027947 0.000304539 11 1 0.000391261 0.000454265 0.000891568 12 1 -0.000349466 -0.000650934 -0.000779213 13 6 -0.000830801 -0.000691618 0.000854047 14 1 0.001089037 0.002402721 -0.000113087 15 1 -0.001305826 -0.000334725 -0.002223144 16 6 -0.000597965 0.000419747 -0.000435031 17 1 0.000837436 -0.002413178 0.001117196 18 1 -0.000324145 0.001667939 0.002151946 19 6 -0.000153462 -0.000183918 -0.000365034 20 6 0.000146723 0.000262765 0.000322652 21 8 -0.000005583 0.000002449 -0.000002496 22 8 0.000011247 0.000021869 0.000065112 23 8 -0.000011555 -0.000048411 -0.000048486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581638 RMS 0.000983954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001324078 RMS 0.000557439 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 --- 0.00454 0.00454 0.00628 0.01514 0.01519 Eigenvalues --- 0.02153 0.02304 0.02400 0.03148 0.03253 Eigenvalues --- 0.04583 0.04660 0.04677 0.04762 0.04913 Eigenvalues --- 0.05010 0.05018 0.05538 0.05838 0.06953 Eigenvalues --- 0.07707 0.07769 0.08280 0.08290 0.09014 Eigenvalues --- 0.09057 0.09304 0.09749 0.11195 0.11290 Eigenvalues --- 0.11534 0.12321 0.14665 0.15968 0.21554 Eigenvalues --- 0.22219 0.23119 0.23802 0.23911 0.24765 Eigenvalues --- 0.25598 0.26382 0.27394 0.27834 0.28716 Eigenvalues --- 0.30047 0.33832 0.35220 0.36452 0.36802 Eigenvalues --- 0.36968 0.37119 0.37369 0.37705 0.37782 Eigenvalues --- 0.37819 0.38064 0.38085 0.38310 0.38532 Eigenvalues --- 0.59516 1.04187 1.059161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01312 -0.00923 -0.00028 -0.00038 0.00407 R6 R7 R8 R9 R10 1 -0.00114 0.00984 0.00984 0.00407 -0.00114 R11 R12 R13 R14 R15 1 0.01312 -0.00042 -0.00076 0.00159 -0.00068 R16 R17 R18 R19 R20 1 -0.00068 -0.00028 -0.00038 -0.00922 -0.00041 R21 R22 R23 R24 R25 1 -0.00076 0.00022 0.00009 0.00022 0.00009 A1 A2 A3 A4 A5 1 -0.02329 -0.01185 0.02865 -0.00801 0.01074 A6 A7 A8 A9 A10 1 0.00292 -0.02862 0.01503 -0.00838 0.00398 A11 A12 A13 A14 A15 1 0.01200 0.00314 0.01202 0.00315 -0.00840 A16 A17 A18 A19 A20 1 0.00397 -0.02862 0.01503 -0.00759 0.01213 A21 A22 A23 A24 A25 1 -0.00903 0.02082 -0.01303 -0.00494 -0.00190 A26 A27 A28 A29 A30 1 -0.00012 -0.00027 -0.00190 -0.00013 -0.00027 A31 A32 A33 A34 A35 1 -0.01184 0.02864 -0.02329 0.00291 -0.00801 A36 A37 A38 A39 A40 1 0.01074 -0.00759 0.02080 -0.01301 0.01213 A41 A42 A43 A44 A45 1 -0.00902 -0.00494 0.00022 0.00002 -0.00024 A46 A47 A48 A49 D1 1 0.00022 0.00002 -0.00024 -0.00016 -0.09356 D2 D3 D4 D5 D6 1 -0.08797 -0.09535 -0.12249 -0.11690 -0.12428 D7 D8 D9 D10 D11 1 -0.10923 -0.10364 -0.11102 0.13839 0.16828 D12 D13 D14 D15 D16 1 0.16390 0.17048 0.20037 0.19599 0.16521 D17 D18 D19 D20 D21 1 0.19510 0.19072 -0.01075 0.02337 -0.00903 D22 D23 D24 D25 D26 1 0.02509 0.00752 0.04164 -0.07374 -0.09866 D27 D28 D29 D30 D31 1 -0.09611 -0.10530 -0.13022 -0.12768 -0.08864 D32 D33 D34 D35 D36 1 -0.11356 -0.11101 -0.10534 -0.13028 -0.12773 D37 D38 D39 D40 D41 1 -0.08867 -0.11361 -0.11106 -0.07378 -0.09872 D42 D43 D44 D45 D46 1 -0.09617 0.00753 0.04166 -0.00903 0.02510 D47 D48 D49 D50 D51 1 -0.01075 0.02338 -0.12423 -0.11097 -0.09531 D52 D53 D54 D55 D56 1 -0.12245 -0.10919 -0.09353 -0.11686 -0.10360 D57 D58 D59 D60 D61 1 -0.08794 0.04092 0.01511 0.01512 -0.01068 D62 D63 D64 D65 D66 1 -0.02385 -0.02470 0.00869 0.00785 -0.02386 D67 D68 D69 D70 D71 1 -0.02471 0.00869 0.00785 0.13834 0.16821 D72 D73 D74 D75 D76 1 0.16383 0.17042 0.20029 0.19591 0.16515 D77 D78 D79 D80 D81 1 0.19502 0.19064 -0.00300 -0.00225 -0.00300 D82 1 -0.00225 RFO step: Lambda0=9.410725584D-03 Lambda=-2.39108104D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.02412290 RMS(Int)= 0.00036853 Iteration 2 RMS(Cart)= 0.00042721 RMS(Int)= 0.00006557 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95465 0.00063 0.00000 0.00448 0.00448 2.95913 R2 2.94108 -0.00012 0.00000 -0.00302 -0.00303 2.93805 R3 2.04509 -0.00008 0.00000 -0.00009 -0.00009 2.04499 R4 2.04633 0.00005 0.00000 -0.00013 -0.00013 2.04620 R5 2.81908 0.00015 0.00000 0.00136 0.00138 2.82046 R6 2.03941 0.00000 0.00000 -0.00038 -0.00038 2.03903 R7 2.95819 0.00031 0.00000 0.00322 0.00320 2.96139 R8 2.95821 0.00031 0.00000 0.00321 0.00320 2.96141 R9 2.81906 0.00015 0.00000 0.00137 0.00138 2.82045 R10 2.03941 0.00001 0.00000 -0.00038 -0.00038 2.03903 R11 2.95465 0.00063 0.00000 0.00448 0.00448 2.95913 R12 2.04367 0.00004 0.00000 -0.00013 -0.00013 2.04355 R13 2.04789 -0.00017 0.00000 -0.00029 -0.00029 2.04760 R14 2.48895 0.00004 0.00000 0.00051 0.00053 2.48948 R15 2.80329 -0.00002 0.00000 -0.00021 -0.00021 2.80308 R16 2.80330 -0.00002 0.00000 -0.00021 -0.00021 2.80308 R17 2.04509 -0.00008 0.00000 -0.00009 -0.00009 2.04500 R18 2.04633 0.00005 0.00000 -0.00013 -0.00013 2.04620 R19 2.94107 -0.00012 0.00000 -0.00302 -0.00303 2.93804 R20 2.04367 0.00004 0.00000 -0.00013 -0.00013 2.04355 R21 2.04789 -0.00018 0.00000 -0.00029 -0.00029 2.04761 R22 2.64283 -0.00003 0.00000 0.00004 0.00006 2.64289 R23 2.24564 -0.00001 0.00000 0.00003 0.00003 2.24567 R24 2.64286 -0.00004 0.00000 0.00004 0.00005 2.64291 R25 2.24563 0.00000 0.00000 0.00003 0.00003 2.24566 A1 1.87792 0.00025 0.00000 -0.00667 -0.00700 1.87092 A2 1.89267 0.00000 0.00000 -0.00417 -0.00414 1.88853 A3 1.94647 -0.00008 0.00000 0.00908 0.00921 1.95568 A4 1.91893 -0.00014 0.00000 -0.00312 -0.00307 1.91587 A5 1.93863 -0.00007 0.00000 0.00358 0.00368 1.94231 A6 1.88883 0.00002 0.00000 0.00100 0.00096 1.88979 A7 1.79057 0.00009 0.00000 -0.00876 -0.00879 1.78178 A8 1.97112 0.00003 0.00000 0.00483 0.00489 1.97601 A9 1.84875 0.00013 0.00000 -0.00239 -0.00246 1.84629 A10 1.97979 0.00002 0.00000 0.00134 0.00137 1.98115 A11 1.90806 -0.00019 0.00000 0.00321 0.00316 1.91122 A12 1.95445 -0.00006 0.00000 0.00089 0.00093 1.95539 A13 1.90804 -0.00019 0.00000 0.00322 0.00317 1.91121 A14 1.95445 -0.00006 0.00000 0.00089 0.00094 1.95539 A15 1.84877 0.00013 0.00000 -0.00241 -0.00248 1.84629 A16 1.97977 0.00003 0.00000 0.00135 0.00137 1.98113 A17 1.79058 0.00009 0.00000 -0.00876 -0.00878 1.78179 A18 1.97114 0.00002 0.00000 0.00483 0.00489 1.97603 A19 1.92071 0.00012 0.00000 -0.00199 -0.00229 1.91842 A20 1.94055 -0.00001 0.00000 0.00379 0.00388 1.94443 A21 1.91060 -0.00008 0.00000 -0.00298 -0.00294 1.90765 A22 1.95193 -0.00010 0.00000 0.00640 0.00651 1.95844 A23 1.86049 0.00007 0.00000 -0.00411 -0.00406 1.85643 A24 1.87699 0.00000 0.00000 -0.00164 -0.00167 1.87533 A25 2.02612 0.00008 0.00000 -0.00037 -0.00047 2.02565 A26 2.34524 -0.00004 0.00000 -0.00020 -0.00013 2.34511 A27 1.90851 -0.00002 0.00000 -0.00010 -0.00010 1.90841 A28 2.02611 0.00008 0.00000 -0.00037 -0.00047 2.02564 A29 2.34525 -0.00004 0.00000 -0.00020 -0.00014 2.34511 A30 1.90852 -0.00002 0.00000 -0.00011 -0.00010 1.90841 A31 1.89267 0.00001 0.00000 -0.00416 -0.00413 1.88854 A32 1.94648 -0.00008 0.00000 0.00907 0.00920 1.95568 A33 1.87793 0.00025 0.00000 -0.00667 -0.00700 1.87093 A34 1.88882 0.00002 0.00000 0.00100 0.00096 1.88979 A35 1.91893 -0.00014 0.00000 -0.00312 -0.00307 1.91587 A36 1.93862 -0.00006 0.00000 0.00358 0.00368 1.94230 A37 1.92070 0.00012 0.00000 -0.00198 -0.00228 1.91842 A38 1.95193 -0.00010 0.00000 0.00639 0.00650 1.95843 A39 1.86050 0.00007 0.00000 -0.00410 -0.00405 1.85644 A40 1.94054 -0.00001 0.00000 0.00378 0.00388 1.94442 A41 1.91061 -0.00008 0.00000 -0.00298 -0.00294 1.90767 A42 1.87698 0.00000 0.00000 -0.00163 -0.00166 1.87532 A43 1.83805 0.00002 0.00000 0.00010 0.00009 1.83814 A44 2.30129 0.00001 0.00000 -0.00001 0.00000 2.30129 A45 2.14384 -0.00003 0.00000 -0.00009 -0.00009 2.14375 A46 1.83805 0.00002 0.00000 0.00010 0.00009 1.83814 A47 2.30131 0.00001 0.00000 -0.00001 0.00000 2.30131 A48 2.14382 -0.00003 0.00000 -0.00009 -0.00009 2.14373 A49 1.93133 0.00000 0.00000 -0.00008 -0.00007 1.93126 D1 -1.20760 0.00081 0.00000 -0.02733 -0.02733 -1.23493 D2 2.93791 0.00071 0.00000 -0.02590 -0.02591 2.91200 D3 0.79261 0.00068 0.00000 -0.02832 -0.02838 0.76423 D4 0.86731 0.00079 0.00000 -0.03702 -0.03702 0.83030 D5 -1.27036 0.00069 0.00000 -0.03559 -0.03560 -1.30596 D6 2.86752 0.00066 0.00000 -0.03801 -0.03807 2.82945 D7 2.94546 0.00077 0.00000 -0.03299 -0.03294 2.91252 D8 0.80779 0.00067 0.00000 -0.03155 -0.03153 0.77626 D9 -1.33752 0.00064 0.00000 -0.03398 -0.03399 -1.37151 D10 0.40640 -0.00114 0.00000 0.04064 0.04059 0.44699 D11 2.57896 -0.00119 0.00000 0.05012 0.05009 2.62905 D12 -1.63289 -0.00125 0.00000 0.04853 0.04854 -1.58435 D13 -1.65161 -0.00122 0.00000 0.05121 0.05120 -1.60041 D14 0.52096 -0.00127 0.00000 0.06069 0.06069 0.58165 D15 2.59230 -0.00132 0.00000 0.05910 0.05914 2.65144 D16 2.54138 -0.00111 0.00000 0.04971 0.04965 2.59104 D17 -1.56924 -0.00116 0.00000 0.05919 0.05915 -1.51009 D18 0.50210 -0.00122 0.00000 0.05760 0.05760 0.55970 D19 0.97154 0.00002 0.00000 -0.00315 -0.00321 0.96833 D20 -2.07134 -0.00023 0.00000 0.00684 0.00678 -2.06455 D21 3.10334 0.00012 0.00000 -0.00228 -0.00227 3.10107 D22 0.06047 -0.00013 0.00000 0.00772 0.00772 0.06819 D23 -0.98502 -0.00009 0.00000 0.00242 0.00249 -0.98254 D24 2.25529 -0.00034 0.00000 0.01241 0.01248 2.26776 D25 -1.29058 0.00076 0.00000 -0.02123 -0.02115 -1.31173 D26 2.82663 0.00076 0.00000 -0.02921 -0.02915 2.79748 D27 0.77975 0.00077 0.00000 -0.02823 -0.02819 0.75156 D28 0.62746 0.00084 0.00000 -0.03101 -0.03102 0.59644 D29 -1.53852 0.00084 0.00000 -0.03899 -0.03902 -1.57754 D30 2.69779 0.00085 0.00000 -0.03801 -0.03806 2.65972 D31 2.83678 0.00068 0.00000 -0.02615 -0.02612 2.81067 D32 0.67080 0.00068 0.00000 -0.03413 -0.03412 0.63669 D33 -1.37607 0.00069 0.00000 -0.03315 -0.03316 -1.40924 D34 0.62753 0.00084 0.00000 -0.03104 -0.03106 0.59647 D35 -1.53846 0.00084 0.00000 -0.03904 -0.03906 -1.57752 D36 2.69784 0.00085 0.00000 -0.03805 -0.03811 2.65974 D37 2.83681 0.00068 0.00000 -0.02617 -0.02614 2.81066 D38 0.67082 0.00068 0.00000 -0.03417 -0.03415 0.63667 D39 -1.37606 0.00069 0.00000 -0.03318 -0.03319 -1.40926 D40 -1.29051 0.00076 0.00000 -0.02127 -0.02119 -1.31170 D41 2.82668 0.00076 0.00000 -0.02926 -0.02919 2.79749 D42 0.77980 0.00077 0.00000 -0.02827 -0.02824 0.75156 D43 -0.98505 -0.00009 0.00000 0.00243 0.00250 -0.98255 D44 2.25524 -0.00034 0.00000 0.01243 0.01250 2.26774 D45 3.10335 0.00012 0.00000 -0.00228 -0.00227 3.10108 D46 0.06045 -0.00013 0.00000 0.00773 0.00773 0.06818 D47 0.97153 0.00002 0.00000 -0.00315 -0.00321 0.96832 D48 -2.07137 -0.00023 0.00000 0.00685 0.00679 -2.06458 D49 2.86747 0.00066 0.00000 -0.03797 -0.03802 2.82944 D50 -1.33757 0.00064 0.00000 -0.03394 -0.03395 -1.37152 D51 0.79255 0.00068 0.00000 -0.02829 -0.02834 0.76421 D52 0.86728 0.00079 0.00000 -0.03698 -0.03698 0.83030 D53 2.94542 0.00077 0.00000 -0.03295 -0.03290 2.91252 D54 -1.20764 0.00081 0.00000 -0.02730 -0.02729 -1.23493 D55 -1.27039 0.00069 0.00000 -0.03555 -0.03557 -1.30595 D56 0.80776 0.00067 0.00000 -0.03152 -0.03149 0.77627 D57 2.93788 0.00071 0.00000 -0.02587 -0.02588 2.91200 D58 0.12484 -0.00036 0.00000 0.01179 0.01179 0.13663 D59 -3.09148 -0.00017 0.00000 0.00422 0.00422 -3.08726 D60 -3.09149 -0.00017 0.00000 0.00423 0.00423 -3.08726 D61 -0.02462 0.00002 0.00000 -0.00334 -0.00334 -0.02796 D62 3.06769 0.00023 0.00000 -0.00680 -0.00681 3.06088 D63 -0.07540 0.00019 0.00000 -0.00705 -0.00705 -0.08245 D64 0.02005 -0.00001 0.00000 0.00272 0.00271 0.02277 D65 -3.12304 -0.00005 0.00000 0.00247 0.00247 -3.12056 D66 3.06767 0.00023 0.00000 -0.00680 -0.00681 3.06086 D67 -0.07540 0.00019 0.00000 -0.00705 -0.00706 -0.08246 D68 0.02001 -0.00001 0.00000 0.00273 0.00272 0.02273 D69 -3.12306 -0.00005 0.00000 0.00248 0.00248 -3.12058 D70 0.40646 -0.00114 0.00000 0.04059 0.04055 0.44700 D71 2.57902 -0.00119 0.00000 0.05007 0.05003 2.62905 D72 -1.63284 -0.00125 0.00000 0.04848 0.04848 -1.58435 D73 -1.65155 -0.00122 0.00000 0.05116 0.05114 -1.60041 D74 0.52101 -0.00127 0.00000 0.06063 0.06063 0.58164 D75 2.59234 -0.00132 0.00000 0.05904 0.05908 2.65142 D76 2.54145 -0.00111 0.00000 0.04965 0.04960 2.59105 D77 -1.56917 -0.00116 0.00000 0.05913 0.05908 -1.51009 D78 0.50216 -0.00122 0.00000 0.05754 0.05753 0.55969 D79 -0.00686 0.00000 0.00000 -0.00095 -0.00094 -0.00781 D80 3.13604 0.00004 0.00000 -0.00072 -0.00073 3.13531 D81 -0.00693 0.00001 0.00000 -0.00093 -0.00093 -0.00786 D82 3.13599 0.00004 0.00000 -0.00071 -0.00072 3.13528 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.099920 0.001800 NO RMS Displacement 0.024165 0.001200 NO Predicted change in Energy= 2.231145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021489 -0.176242 0.033442 2 6 0 0.010487 0.024025 1.586159 3 6 0 2.461381 -0.016063 0.618940 4 6 0 1.390090 0.188977 -0.506284 5 1 0 -0.232401 -1.218213 -0.168777 6 1 0 -0.789899 0.423487 -0.438079 7 1 0 1.626494 -0.368504 -1.402247 8 1 0 1.414208 1.241477 -0.762663 9 6 0 0.877064 -1.107409 2.029468 10 6 0 2.069944 -1.174688 1.474492 11 1 0 3.459875 -0.095214 0.217685 12 1 0 -0.970154 0.017115 2.036221 13 6 0 2.284447 1.191046 1.600589 14 1 0 2.763989 0.938257 2.537189 15 1 0 2.740715 2.095770 1.218811 16 6 0 0.757794 1.380474 1.825716 17 1 0 0.551291 1.793823 2.803429 18 1 0 0.370965 2.076159 1.090557 19 6 0 2.770927 -2.387656 1.961929 20 6 0 0.673168 -2.290323 2.900902 21 8 0 1.863366 -3.020050 2.817714 22 8 0 3.855204 -2.820117 1.739414 23 8 0 -0.249583 -2.636377 3.564951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565905 0.000000 3 C 2.555994 2.635147 0.000000 4 C 1.554748 2.511738 1.567111 0.000000 5 H 1.082165 2.163781 3.053216 2.174068 0.000000 6 H 1.082802 2.213080 3.446928 2.193626 1.754567 7 H 2.194087 3.419960 2.215050 1.081398 2.387246 8 H 2.169086 2.994926 2.141682 1.083544 3.018956 9 C 2.378779 1.492523 2.385516 2.893761 2.464848 10 C 2.729031 2.385528 1.492517 2.499051 2.828961 11 H 3.487177 3.712845 1.079009 2.211087 3.878580 12 H 2.224517 1.079009 3.712845 3.473416 2.632932 13 C 3.105280 2.555981 1.565903 2.498586 3.907648 14 H 3.907652 3.053204 2.163788 3.422243 4.577223 15 H 3.767878 3.446914 2.213077 2.904480 4.663400 16 C 2.498578 1.567102 2.511739 2.694010 3.422231 17 H 3.447036 2.215039 3.419959 3.772706 4.303550 18 H 2.518893 2.141685 2.994938 2.673943 3.578109 19 C 4.050555 3.684758 2.742972 3.825941 3.863611 20 C 3.629629 2.742973 3.684741 4.274321 3.375263 21 O 4.403645 3.770449 3.770434 4.644439 4.069150 22 O 4.992911 4.784818 3.325797 4.491614 4.787046 23 O 4.309970 3.325807 4.784805 5.219780 3.994021 6 7 8 9 10 6 H 0.000000 7 H 2.719526 0.000000 8 H 2.373299 1.745329 0.000000 9 C 3.348313 3.589470 3.688060 0.000000 10 C 3.793519 3.020300 3.357485 1.317379 0.000000 11 H 4.331241 2.461738 2.632979 3.313308 2.162577 12 H 2.513919 4.326008 3.875305 2.162595 3.313326 13 C 3.767879 3.447046 2.518893 2.729022 2.378783 14 H 4.663403 4.303566 3.578111 2.828960 2.464865 15 H 4.243471 3.766176 2.532919 3.793509 3.348313 16 C 2.904470 3.772706 2.673930 2.499060 2.893777 17 H 3.766163 4.849684 3.710353 3.020313 3.589490 18 H 2.532915 3.710365 2.284617 3.357498 3.688080 19 C 5.132450 4.087100 4.736528 2.286987 1.483329 20 C 4.544680 4.808255 5.142417 1.483326 2.286978 21 O 5.431201 4.989477 5.584036 2.291794 2.291786 22 O 6.069549 4.565916 5.358675 3.447726 2.442289 23 O 5.067440 5.773731 6.044352 2.442291 3.447718 11 12 13 14 15 11 H 0.000000 12 H 4.790078 0.000000 13 C 2.224527 3.487165 0.000000 14 H 2.632949 3.878569 1.082166 0.000000 15 H 2.513932 4.331225 1.082802 1.754564 0.000000 16 C 3.473421 2.211078 1.554745 2.174067 2.193617 17 H 4.326013 2.461726 2.194081 2.387239 2.719515 18 H 3.875323 2.632972 2.169094 3.018961 2.373299 19 C 2.961812 4.447936 3.629647 3.375303 4.544694 20 C 4.447909 2.961832 4.050551 3.863619 5.132445 21 O 4.226543 4.226576 4.403639 4.069154 5.431192 22 O 3.145957 5.605539 4.309987 3.994067 5.067451 23 O 5.605513 3.145991 4.992915 4.787058 6.069552 16 17 18 19 20 16 C 0.000000 17 H 1.081399 0.000000 18 H 1.083546 1.745325 0.000000 19 C 4.274349 4.808292 5.142446 0.000000 20 C 3.825955 4.087126 4.736542 2.300378 0.000000 21 O 4.644455 4.989501 5.584056 1.398555 1.398569 22 O 5.219805 5.773769 6.044374 1.188357 3.428570 23 O 4.491641 4.565960 5.358703 3.428560 1.188354 21 22 23 21 O 0.000000 22 O 2.273790 0.000000 23 O 2.273791 4.496179 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 -1.675412 0.756128 1.356083 2 6 0 -1.087317 1.317450 0.017756 3 6 0 -1.087292 -1.317458 -0.017766 4 6 0 -1.999373 -0.746275 1.121397 5 1 0 -0.919117 0.851880 2.124152 6 1 0 -2.554182 1.302608 1.674805 7 1 0 -1.915172 -1.315880 2.036756 8 1 0 -3.020507 -0.842104 0.771868 9 6 0 0.250334 0.657656 -0.036897 10 6 0 0.250347 -0.657654 0.036886 11 1 0 -1.037009 -2.395035 0.005892 12 1 0 -1.037065 2.395028 -0.005898 13 6 0 -1.675416 -0.756136 -1.356079 14 1 0 -0.919136 -0.851866 -2.124167 15 1 0 -2.554180 -1.302629 -1.674790 16 6 0 -1.999411 0.746254 -1.121379 17 1 0 -1.915235 1.315863 -2.036738 18 1 0 -3.020545 0.842069 -0.771840 19 6 0 1.649804 -1.149304 0.044875 20 6 0 1.649782 1.149322 -0.044876 21 8 0 2.445432 0.000008 -0.000019 22 8 0 2.104536 -2.246607 0.081433 23 8 0 2.104516 2.246622 -0.081419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873301 0.7951174 0.6086372 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2307585950 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.705268655 A.U. after 12 cycles Convg = 0.4465D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001401432 -0.001119779 0.000171426 2 6 0.000281296 -0.000487357 -0.000515607 3 6 -0.000205775 0.000113237 0.000721586 4 6 0.000580174 0.001056695 -0.000260030 5 1 -0.002289242 0.000994223 -0.002199460 6 1 0.001067607 0.002626802 0.001508321 7 1 0.000251455 -0.002925748 0.001835987 8 1 0.000261862 -0.001057026 -0.003271647 9 6 -0.000046138 -0.000280524 -0.000170861 10 6 0.000096383 0.000027023 0.000316500 11 1 0.000500528 0.000556264 0.001110620 12 1 -0.000445304 -0.000818462 -0.000961207 13 6 -0.000940967 -0.001087381 0.001080205 14 1 0.001462559 0.002985926 -0.000059691 15 1 -0.001537847 -0.000355292 -0.002796844 16 6 -0.000909201 0.000533062 -0.000636782 17 1 0.000971030 -0.002964226 0.001504884 18 1 -0.000487001 0.002145575 0.002652820 19 6 -0.000182562 -0.000237581 -0.000447504 20 6 0.000173921 0.000315412 0.000405029 21 8 -0.000004518 0.000002486 -0.000002264 22 8 0.000016865 0.000029013 0.000072109 23 8 -0.000016559 -0.000052343 -0.000057590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271647 RMS 0.001237044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001649189 RMS 0.000690929 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 --- 0.00454 0.00551 0.00628 0.01514 0.01519 Eigenvalues --- 0.02156 0.02304 0.02399 0.03146 0.03253 Eigenvalues --- 0.04583 0.04659 0.04674 0.04761 0.04910 Eigenvalues --- 0.05010 0.05019 0.05525 0.05838 0.06953 Eigenvalues --- 0.07704 0.07766 0.08278 0.08288 0.09010 Eigenvalues --- 0.09041 0.09300 0.09744 0.11187 0.11281 Eigenvalues --- 0.11531 0.12318 0.14662 0.15946 0.21548 Eigenvalues --- 0.22193 0.23115 0.23645 0.23871 0.24626 Eigenvalues --- 0.25592 0.26353 0.27339 0.27805 0.28599 Eigenvalues --- 0.30030 0.33831 0.35208 0.36448 0.36805 Eigenvalues --- 0.36967 0.37119 0.37370 0.37695 0.37782 Eigenvalues --- 0.37816 0.38063 0.38084 0.38310 0.38532 Eigenvalues --- 0.59455 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00119 -0.00236 -0.00089 0.00012 -0.00168 R6 R7 R8 R9 R10 1 -0.00014 0.00281 -0.00278 0.00170 0.00013 R11 R12 R13 R14 R15 1 -0.00116 0.00089 -0.00013 0.00001 -0.00002 R16 R17 R18 R19 R20 1 0.00002 0.00089 -0.00013 0.00233 -0.00089 R21 R22 R23 R24 R25 1 0.00012 -0.00041 0.00000 0.00041 0.00000 A1 A2 A3 A4 A5 1 0.01005 0.02789 -0.03192 0.01079 -0.01705 A6 A7 A8 A9 A10 1 0.00213 0.03177 0.00153 -0.05276 -0.00946 A11 A12 A13 A14 A15 1 0.01500 0.01253 -0.01500 -0.01252 0.05279 A16 A17 A18 A19 A20 1 0.00947 -0.03185 -0.00150 0.01986 -0.01168 A21 A22 A23 A24 A25 1 0.00519 -0.03553 0.02368 0.00052 0.01202 A26 A27 A28 A29 A30 1 -0.01132 -0.00047 -0.01202 0.01132 0.00047 A31 A32 A33 A34 A35 1 -0.02793 0.03200 -0.01009 -0.00213 -0.01082 A36 A37 A38 A39 A40 1 0.01708 -0.01988 0.03555 -0.02369 0.01169 A41 A42 A43 A44 A45 1 -0.00519 -0.00053 -0.00018 0.00011 0.00007 A46 A47 A48 A49 D1 1 0.00018 -0.00011 -0.00007 0.00000 0.08559 D2 D3 D4 D5 D6 1 0.07576 0.09586 0.11849 0.10866 0.12876 D7 D8 D9 D10 D11 1 0.11994 0.11010 0.13020 -0.11213 -0.15184 D12 D13 D14 D15 D16 1 -0.15505 -0.15674 -0.19644 -0.19965 -0.15560 D17 D18 D19 D20 D21 1 -0.19531 -0.19852 -0.01310 -0.01647 0.00438 D22 D23 D24 D25 D26 1 0.00102 0.02579 0.02243 -0.10804 -0.13405 D27 D28 D29 D30 D31 1 -0.13817 -0.09043 -0.11643 -0.12055 -0.08191 D32 D33 D34 D35 D36 1 -0.10792 -0.11203 0.09025 0.11624 0.12035 D37 D38 D39 D40 D41 1 0.08175 0.10774 0.11186 0.10795 0.13393 D42 D43 D44 D45 D46 1 0.13805 -0.02579 -0.02237 -0.00440 -0.00098 D47 D48 D49 D50 D51 1 0.01309 0.01652 -0.12905 -0.13047 -0.09607 D52 D53 D54 D55 D56 1 -0.11875 -0.12018 -0.08578 -0.10890 -0.11033 D57 D58 D59 D60 D61 1 -0.07593 0.00004 -0.00165 0.00168 -0.00001 D62 D63 D64 D65 D66 1 0.00327 0.00258 -0.00056 -0.00124 -0.00331 D67 D68 D69 D70 D71 1 -0.00263 0.00057 0.00126 0.11239 0.15213 D72 D73 D74 D75 D76 1 0.15533 0.15708 0.19681 0.20001 0.15594 D77 D78 D79 D80 D81 1 0.19567 0.19887 -0.00093 -0.00154 0.00093 D82 1 0.00153 RFO step: Lambda0=4.536180293D-03 Lambda=-6.10394030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02109229 RMS(Int)= 0.00029677 Iteration 2 RMS(Cart)= 0.00032593 RMS(Int)= 0.00006197 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95913 0.00072 0.00000 0.00035 0.00038 2.95951 R2 2.93805 -0.00001 0.00000 -0.00071 -0.00067 2.93738 R3 2.04499 -0.00010 0.00000 -0.00027 -0.00027 2.04473 R4 2.04620 0.00004 0.00000 0.00004 0.00004 2.04624 R5 2.82046 0.00014 0.00000 -0.00050 -0.00053 2.81993 R6 2.03903 0.00001 0.00000 -0.00004 -0.00004 2.03899 R7 2.96139 0.00033 0.00000 0.00084 0.00082 2.96222 R8 2.96141 0.00032 0.00000 -0.00084 -0.00085 2.96056 R9 2.82045 0.00014 0.00000 0.00051 0.00048 2.82093 R10 2.03903 0.00001 0.00000 0.00004 0.00004 2.03907 R11 2.95913 0.00072 0.00000 -0.00035 -0.00032 2.95881 R12 2.04355 0.00004 0.00000 0.00027 0.00027 2.04381 R13 2.04760 -0.00025 0.00000 -0.00004 -0.00004 2.04756 R14 2.48948 0.00003 0.00000 0.00000 -0.00007 2.48941 R15 2.80308 -0.00002 0.00000 -0.00001 -0.00001 2.80307 R16 2.80308 -0.00002 0.00000 0.00001 0.00000 2.80309 R17 2.04500 -0.00010 0.00000 0.00027 0.00027 2.04526 R18 2.04620 0.00004 0.00000 -0.00004 -0.00004 2.04616 R19 2.93804 0.00000 0.00000 0.00070 0.00074 2.93878 R20 2.04355 0.00004 0.00000 -0.00027 -0.00027 2.04328 R21 2.04761 -0.00025 0.00000 0.00004 0.00004 2.04764 R22 2.64289 -0.00004 0.00000 -0.00012 -0.00012 2.64277 R23 2.24567 -0.00001 0.00000 0.00000 0.00000 2.24567 R24 2.64291 -0.00004 0.00000 0.00012 0.00013 2.64304 R25 2.24566 0.00000 0.00000 0.00000 0.00000 2.24566 A1 1.87092 0.00033 0.00000 0.00302 0.00274 1.87366 A2 1.88853 0.00001 0.00000 0.00837 0.00840 1.89693 A3 1.95568 -0.00013 0.00000 -0.00959 -0.00949 1.94619 A4 1.91587 -0.00014 0.00000 0.00324 0.00331 1.91918 A5 1.94231 -0.00007 0.00000 -0.00512 -0.00510 1.93721 A6 1.88979 0.00000 0.00000 0.00064 0.00063 1.89042 A7 1.78178 0.00010 0.00000 0.00954 0.00958 1.79136 A8 1.97601 0.00001 0.00000 0.00045 0.00050 1.97652 A9 1.84629 0.00022 0.00000 -0.01582 -0.01597 1.83031 A10 1.98115 0.00002 0.00000 -0.00284 -0.00290 1.97825 A11 1.91122 -0.00020 0.00000 0.00449 0.00454 1.91576 A12 1.95539 -0.00011 0.00000 0.00376 0.00380 1.95919 A13 1.91121 -0.00020 0.00000 -0.00450 -0.00446 1.90675 A14 1.95539 -0.00012 0.00000 -0.00376 -0.00371 1.95168 A15 1.84629 0.00022 0.00000 0.01584 0.01569 1.86198 A16 1.98113 0.00002 0.00000 0.00284 0.00278 1.98392 A17 1.78179 0.00010 0.00000 -0.00955 -0.00951 1.77229 A18 1.97603 0.00001 0.00000 -0.00045 -0.00040 1.97562 A19 1.91842 0.00010 0.00000 0.00596 0.00573 1.92415 A20 1.94443 0.00001 0.00000 -0.00351 -0.00340 1.94103 A21 1.90765 -0.00005 0.00000 0.00156 0.00152 1.90917 A22 1.95844 -0.00013 0.00000 -0.01067 -0.01057 1.94787 A23 1.85643 0.00009 0.00000 0.00711 0.00712 1.86355 A24 1.87533 -0.00002 0.00000 0.00016 0.00015 1.87548 A25 2.02565 0.00010 0.00000 0.00361 0.00354 2.02918 A26 2.34511 -0.00006 0.00000 -0.00340 -0.00334 2.34177 A27 1.90841 -0.00002 0.00000 -0.00014 -0.00013 1.90828 A28 2.02564 0.00010 0.00000 -0.00361 -0.00368 2.02196 A29 2.34511 -0.00006 0.00000 0.00340 0.00345 2.34856 A30 1.90841 -0.00002 0.00000 0.00014 0.00016 1.90857 A31 1.88854 0.00001 0.00000 -0.00838 -0.00835 1.88019 A32 1.95568 -0.00013 0.00000 0.00959 0.00969 1.96537 A33 1.87093 0.00033 0.00000 -0.00302 -0.00331 1.86762 A34 1.88979 0.00000 0.00000 -0.00064 -0.00065 1.88914 A35 1.91587 -0.00014 0.00000 -0.00324 -0.00318 1.91269 A36 1.94230 -0.00007 0.00000 0.00512 0.00514 1.94744 A37 1.91842 0.00010 0.00000 -0.00596 -0.00619 1.91223 A38 1.95843 -0.00013 0.00000 0.01066 0.01076 1.96919 A39 1.85644 0.00009 0.00000 -0.00710 -0.00709 1.84935 A40 1.94442 0.00001 0.00000 0.00350 0.00361 1.94803 A41 1.90767 -0.00005 0.00000 -0.00155 -0.00160 1.90607 A42 1.87532 -0.00002 0.00000 -0.00016 -0.00016 1.87515 A43 1.83814 0.00002 0.00000 -0.00005 -0.00007 1.83808 A44 2.30129 0.00001 0.00000 0.00003 0.00004 2.30133 A45 2.14375 -0.00003 0.00000 0.00002 0.00003 2.14377 A46 1.83814 0.00002 0.00000 0.00005 0.00004 1.83818 A47 2.30131 0.00001 0.00000 -0.00003 -0.00003 2.30128 A48 2.14373 -0.00003 0.00000 -0.00002 -0.00001 2.14372 A49 1.93126 -0.00001 0.00000 0.00000 -0.00001 1.93126 D1 -1.23493 0.00096 0.00000 0.02571 0.02568 -1.20924 D2 2.91200 0.00087 0.00000 0.02276 0.02271 2.93472 D3 0.76423 0.00086 0.00000 0.02879 0.02867 0.79290 D4 0.83030 0.00098 0.00000 0.03559 0.03561 0.86590 D5 -1.30596 0.00089 0.00000 0.03264 0.03264 -1.27332 D6 2.82945 0.00087 0.00000 0.03867 0.03859 2.86804 D7 2.91252 0.00091 0.00000 0.03602 0.03605 2.94857 D8 0.77626 0.00082 0.00000 0.03307 0.03308 0.80934 D9 -1.37151 0.00080 0.00000 0.03910 0.03903 -1.33248 D10 0.44699 -0.00139 0.00000 -0.03369 -0.03374 0.41325 D11 2.62905 -0.00147 0.00000 -0.04561 -0.04563 2.58342 D12 -1.58435 -0.00153 0.00000 -0.04658 -0.04656 -1.63091 D13 -1.60041 -0.00151 0.00000 -0.04708 -0.04711 -1.64752 D14 0.58165 -0.00160 0.00000 -0.05901 -0.05900 0.52265 D15 2.65144 -0.00165 0.00000 -0.05997 -0.05994 2.59150 D16 2.59104 -0.00137 0.00000 -0.04674 -0.04680 2.54423 D17 -1.51009 -0.00146 0.00000 -0.05866 -0.05870 -1.56879 D18 0.55970 -0.00151 0.00000 -0.05962 -0.05963 0.50007 D19 0.96833 0.00005 0.00000 -0.00393 -0.00398 0.96435 D20 -2.06455 -0.00026 0.00000 -0.00495 -0.00500 -2.06956 D21 3.10107 0.00013 0.00000 0.00132 0.00133 3.10240 D22 0.06819 -0.00017 0.00000 0.00030 0.00031 0.06850 D23 -0.98254 -0.00017 0.00000 0.00773 0.00780 -0.97473 D24 2.26776 -0.00047 0.00000 0.00671 0.00678 2.27455 D25 -1.31173 0.00092 0.00000 -0.03239 -0.03229 -1.34402 D26 2.79748 0.00093 0.00000 -0.04018 -0.04012 2.75736 D27 0.75156 0.00097 0.00000 -0.04141 -0.04136 0.71019 D28 0.59644 0.00105 0.00000 -0.02709 -0.02706 0.56938 D29 -1.57754 0.00106 0.00000 -0.03488 -0.03489 -1.61243 D30 2.65972 0.00110 0.00000 -0.03612 -0.03613 2.62359 D31 2.81067 0.00083 0.00000 -0.02454 -0.02449 2.78618 D32 0.63669 0.00084 0.00000 -0.03233 -0.03232 0.60437 D33 -1.40924 0.00088 0.00000 -0.03357 -0.03356 -1.44279 D34 0.59647 0.00105 0.00000 0.02711 0.02714 0.62361 D35 -1.57752 0.00106 0.00000 0.03492 0.03491 -1.54261 D36 2.65974 0.00110 0.00000 0.03615 0.03614 2.69587 D37 2.81066 0.00083 0.00000 0.02456 0.02461 2.83528 D38 0.63667 0.00084 0.00000 0.03236 0.03238 0.66905 D39 -1.40926 0.00088 0.00000 0.03360 0.03361 -1.37565 D40 -1.31170 0.00092 0.00000 0.03241 0.03251 -1.27920 D41 2.79749 0.00093 0.00000 0.04022 0.04027 2.83776 D42 0.75156 0.00097 0.00000 0.04145 0.04150 0.79306 D43 -0.98255 -0.00017 0.00000 -0.00774 -0.00767 -0.99023 D44 2.26774 -0.00047 0.00000 -0.00673 -0.00666 2.26108 D45 3.10108 0.00013 0.00000 -0.00132 -0.00131 3.09977 D46 0.06818 -0.00017 0.00000 -0.00030 -0.00029 0.06789 D47 0.96832 0.00005 0.00000 0.00393 0.00388 0.97219 D48 -2.06458 -0.00026 0.00000 0.00495 0.00489 -2.05968 D49 2.82944 0.00087 0.00000 -0.03867 -0.03875 2.79070 D50 -1.37152 0.00080 0.00000 -0.03910 -0.03916 -1.41069 D51 0.76421 0.00086 0.00000 -0.02879 -0.02890 0.73531 D52 0.83030 0.00098 0.00000 -0.03558 -0.03557 0.79473 D53 2.91252 0.00091 0.00000 -0.03601 -0.03599 2.87653 D54 -1.23493 0.00096 0.00000 -0.02570 -0.02573 -1.26066 D55 -1.30595 0.00089 0.00000 -0.03263 -0.03263 -1.33858 D56 0.77627 0.00082 0.00000 -0.03306 -0.03305 0.74322 D57 2.91200 0.00087 0.00000 -0.02275 -0.02279 2.88921 D58 0.13663 -0.00044 0.00000 0.00000 -0.00001 0.13662 D59 -3.08726 -0.00021 0.00000 -0.00050 -0.00050 -3.08775 D60 -3.08726 -0.00021 0.00000 0.00050 0.00050 -3.08676 D61 -0.02796 0.00002 0.00000 0.00000 0.00001 -0.02795 D62 3.06088 0.00028 0.00000 0.00099 0.00097 3.06185 D63 -0.08245 0.00023 0.00000 0.00078 0.00078 -0.08167 D64 0.02277 -0.00001 0.00000 -0.00017 -0.00018 0.02259 D65 -3.12056 -0.00006 0.00000 -0.00038 -0.00038 -3.12094 D66 3.06086 0.00028 0.00000 -0.00098 -0.00100 3.05986 D67 -0.08246 0.00023 0.00000 -0.00078 -0.00079 -0.08324 D68 0.02273 -0.00001 0.00000 0.00017 0.00016 0.02290 D69 -3.12058 -0.00006 0.00000 0.00037 0.00038 -3.12020 D70 0.44700 -0.00139 0.00000 0.03367 0.03361 0.48061 D71 2.62905 -0.00147 0.00000 0.04558 0.04556 2.67461 D72 -1.58435 -0.00153 0.00000 0.04654 0.04655 -1.53781 D73 -1.60041 -0.00151 0.00000 0.04706 0.04703 -1.55338 D74 0.58164 -0.00160 0.00000 0.05897 0.05897 0.64062 D75 2.65142 -0.00165 0.00000 0.05993 0.05996 2.71139 D76 2.59105 -0.00137 0.00000 0.04672 0.04665 2.63770 D77 -1.51009 -0.00146 0.00000 0.05863 0.05860 -1.45149 D78 0.55969 -0.00151 0.00000 0.05959 0.05959 0.61928 D79 -0.00781 0.00000 0.00000 -0.00028 -0.00028 -0.00808 D80 3.13531 0.00005 0.00000 -0.00046 -0.00047 3.13485 D81 -0.00786 0.00000 0.00000 0.00028 0.00028 -0.00758 D82 3.13528 0.00005 0.00000 0.00046 0.00046 3.13573 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.090472 0.001800 NO RMS Displacement 0.021092 0.001200 NO Predicted change in Energy= 2.033369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028937 -0.162156 0.035980 2 6 0 0.011261 0.020053 1.590933 3 6 0 2.459816 -0.009926 0.618111 4 6 0 1.386736 0.179283 -0.507556 5 1 0 -0.271134 -1.193075 -0.186105 6 1 0 -0.781762 0.469704 -0.418454 7 1 0 1.621541 -0.408642 -1.384448 8 1 0 1.418586 1.222743 -0.797730 9 6 0 0.884483 -1.107804 2.029342 10 6 0 2.076749 -1.172298 1.472813 11 1 0 3.457616 -0.080013 0.213402 12 1 0 -0.966601 0.005873 2.046783 13 6 0 2.281082 1.184285 1.614823 14 1 0 2.737646 0.900634 2.554227 15 1 0 2.757917 2.091944 1.266687 16 6 0 0.752014 1.382863 1.817227 17 1 0 0.531704 1.825409 2.778858 18 1 0 0.376115 2.056270 1.056085 19 6 0 2.781421 -2.383527 1.959260 20 6 0 0.684705 -2.291197 2.901071 21 8 0 1.876529 -3.018192 2.816091 22 8 0 3.866566 -2.813162 1.735507 23 8 0 -0.236167 -2.639315 3.566649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566108 0.000000 3 C 2.560457 2.634901 0.000000 4 C 1.554394 2.514149 1.566661 0.000000 5 H 1.082023 2.170090 3.082968 2.176058 0.000000 6 H 1.082822 2.206514 3.436909 2.189673 1.754868 7 H 2.191449 3.410230 2.207243 1.081540 2.373516 8 H 2.169871 3.022042 2.146681 1.083524 3.010883 9 C 2.387902 1.492240 2.382977 2.888720 2.500185 10 C 2.742041 2.387865 1.492771 2.494946 2.874891 11 H 3.492030 3.712811 1.079030 2.208067 3.911788 12 H 2.225035 1.078988 3.712370 3.477487 2.628107 13 C 3.105131 2.551097 1.565734 2.512843 3.925429 14 H 3.889096 3.022670 2.157511 3.423423 4.576657 15 H 3.789744 3.455718 2.219769 2.947261 4.698628 16 C 2.483910 1.567538 2.508850 2.693714 3.419887 17 H 3.433382 2.222912 3.428542 3.773769 4.306600 18 H 2.475096 2.136671 2.966951 2.643749 3.538392 19 C 4.065908 3.686007 2.745194 3.820776 3.916358 20 C 3.640171 2.740778 3.683357 4.267887 3.413232 21 O 4.417777 3.769770 3.771074 4.637928 4.117850 22 O 5.009108 4.786584 3.329512 4.487273 4.841263 23 O 4.317972 3.322185 4.782874 5.213200 4.021939 6 7 8 9 10 6 H 0.000000 7 H 2.735051 0.000000 8 H 2.356364 1.745522 0.000000 9 C 3.355087 3.561747 3.702574 0.000000 10 C 3.800546 2.992378 3.365229 1.317339 0.000000 11 H 4.321314 2.456072 2.622443 3.312854 2.164716 12 H 2.515293 4.317829 3.906552 2.160346 3.313535 13 C 3.745111 3.459485 2.562380 2.715877 2.369684 14 H 4.626961 4.298029 3.616530 2.782722 2.429668 15 H 4.242722 3.817433 2.609815 3.785471 3.340921 16 C 2.860874 3.770450 2.703323 2.503191 2.898688 17 H 3.712942 4.848901 3.733865 3.047945 3.616513 18 H 2.456042 3.685523 2.284326 3.349184 3.672802 19 C 5.146914 4.052885 4.739567 2.287084 1.483330 20 C 4.559862 4.773609 5.154366 1.483321 2.286841 21 O 5.449239 4.951696 5.590612 2.291879 2.291682 22 O 6.084711 4.533869 5.357091 3.447811 2.442311 23 O 5.083770 5.739367 6.058177 2.442273 3.447589 11 12 13 14 15 11 H 0.000000 12 H 4.789819 0.000000 13 C 2.224110 3.481765 0.000000 14 H 2.638084 3.844417 1.082307 0.000000 15 H 2.513243 4.339617 1.082781 1.754250 0.000000 16 C 3.468796 2.214144 1.555136 2.172199 2.197621 17 H 4.332801 2.468109 2.196893 2.402467 2.704390 18 H 3.843107 2.643577 2.168281 3.026012 2.391360 19 C 2.968406 4.445735 3.619152 3.337905 4.528803 20 C 4.449936 2.955191 4.035075 3.810859 5.116771 21 O 4.231633 4.221397 4.389478 4.020856 5.412115 22 O 3.155019 5.603870 4.302082 3.966994 5.050640 23 O 5.606989 3.136965 4.976553 4.732842 6.053031 16 17 18 19 20 16 C 0.000000 17 H 1.081257 0.000000 18 H 1.083566 1.745122 0.000000 19 C 4.280696 4.842325 5.129622 0.000000 20 C 3.831183 4.121261 4.732829 2.300380 0.000000 21 O 4.650972 5.026968 5.576650 1.398494 1.398638 22 O 5.226254 5.807428 6.029613 1.188357 3.428590 23 O 4.496097 4.598260 5.359696 3.428551 1.188354 21 22 23 21 O 0.000000 22 O 2.273751 0.000000 23 O 2.273845 4.496190 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 1.697136 0.753565 -1.346876 2 6 0 1.092385 1.312777 -0.014866 3 6 0 1.082230 -1.321864 0.020759 4 6 0 1.988816 -0.757058 -1.125333 5 1 0 0.968435 0.877045 -2.137143 6 1 0 2.597475 1.285339 -1.628140 7 1 0 1.867174 -1.317683 -2.042192 8 1 0 3.015460 -0.881515 -0.802013 9 6 0 -0.246622 0.656134 0.036738 10 6 0 -0.254106 -0.659118 -0.037002 11 1 0 1.032629 -2.399529 -0.001252 12 1 0 1.041470 2.390268 0.010359 13 6 0 1.653719 -0.758162 1.365067 14 1 0 0.871327 -0.825752 2.109837 15 1 0 2.509533 -1.318025 1.720809 16 6 0 2.010002 0.735178 1.117183 17 1 0 1.963625 1.312563 2.030197 18 1 0 3.024253 0.802159 0.741784 19 6 0 -1.656286 -1.142915 -0.047057 20 6 0 -1.643283 1.155679 0.042637 21 8 0 -2.445415 0.010849 -0.003597 22 8 0 -2.117149 -2.237647 -0.083927 23 8 0 -2.091852 2.255526 0.078805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874777 0.7951117 0.6086418 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2515592863 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.704974850 A.U. after 16 cycles Convg = 0.5889D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664127 -0.002277013 0.001185912 2 6 0.000049156 0.000304958 -0.000923755 3 6 0.000124358 -0.000594265 0.001166331 4 6 0.001837130 0.001220460 -0.000552063 5 1 -0.001921804 0.000720319 -0.001486535 6 1 0.000726440 0.001962693 0.001376516 7 1 0.000148103 -0.002320441 0.001587037 8 1 0.000707300 -0.000961442 -0.002587402 9 6 -0.000739574 -0.000985117 -0.001063391 10 6 -0.000545485 -0.000648508 -0.000645381 11 1 0.000533596 0.000247429 0.001252289 12 1 -0.000544145 -0.000536496 -0.001143728 13 6 -0.002171783 0.000188253 0.000867347 14 1 0.001592164 0.003902566 0.000082787 15 1 -0.001979675 -0.000263432 -0.003384563 16 6 0.000553028 0.000607762 -0.000719776 17 1 0.001077056 -0.003501910 0.001947963 18 1 -0.000113635 0.002873774 0.003084666 19 6 -0.000173346 -0.000309785 -0.000419688 20 6 0.000148497 0.000381229 0.000358767 21 8 0.000043023 0.000021782 0.000010154 22 8 0.000004315 0.000039173 0.000059697 23 8 -0.000018848 -0.000071986 -0.000053185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902566 RMS 0.001355298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002287656 RMS 0.000784786 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 --- 0.00441 0.00545 0.00647 0.01514 0.01520 Eigenvalues --- 0.02156 0.02326 0.02399 0.03153 0.03253 Eigenvalues --- 0.04583 0.04659 0.04674 0.04765 0.04909 Eigenvalues --- 0.05013 0.05019 0.05537 0.05838 0.06954 Eigenvalues --- 0.07725 0.07766 0.08279 0.08288 0.09010 Eigenvalues --- 0.09041 0.09380 0.09755 0.11186 0.11281 Eigenvalues --- 0.11530 0.12318 0.14663 0.15947 0.21543 Eigenvalues --- 0.22192 0.23115 0.23617 0.23914 0.24645 Eigenvalues --- 0.25592 0.26351 0.27449 0.27807 0.28601 Eigenvalues --- 0.30031 0.33831 0.35208 0.36448 0.36805 Eigenvalues --- 0.36967 0.37119 0.37370 0.37695 0.37781 Eigenvalues --- 0.37817 0.38063 0.38084 0.38310 0.38532 Eigenvalues --- 0.59454 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00720 0.01585 -0.00035 0.00028 0.00307 R6 R7 R8 R9 R10 1 -0.00075 0.01116 0.00757 0.00567 -0.00122 R11 R12 R13 R14 R15 1 0.01863 0.00030 -0.00139 0.00158 -0.00089 R16 R17 R18 R19 R20 1 -0.00025 -0.00032 -0.00139 -0.03133 -0.00092 R21 R22 R23 R24 R25 1 -0.00119 -0.00074 0.00002 0.00110 0.00015 A1 A2 A3 A4 A5 1 -0.01974 0.00217 0.01024 -0.00027 0.00194 A6 A7 A8 A9 A10 1 0.00554 -0.03534 0.01942 -0.02446 -0.00978 A11 A12 A13 A14 A15 1 0.03798 0.00882 -0.02659 -0.00600 0.01729 A16 A17 A18 A19 A20 1 0.01752 -0.01089 0.00768 0.00261 -0.00664 A21 A22 A23 A24 A25 1 0.00987 -0.00702 0.00702 -0.00505 0.00741 A26 A27 A28 A29 A30 1 -0.01221 -0.00152 -0.01046 0.01215 0.00093 A31 A32 A33 A34 A35 1 -0.02684 0.04120 -0.01776 -0.00359 -0.01886 A36 A37 A38 A39 A40 1 0.02284 -0.01654 0.03985 -0.02673 0.02924 A41 A42 A43 A44 A45 1 -0.02387 -0.00681 -0.00034 0.00008 0.00026 A46 A47 A48 A49 D1 1 0.00083 -0.00011 -0.00071 -0.00016 -0.04482 D2 D3 D4 D5 D6 1 -0.02036 -0.02611 -0.05499 -0.03052 -0.03628 D7 D8 D9 D10 D11 1 -0.04051 -0.01604 -0.02180 0.04511 0.03322 D12 D13 D14 D15 D16 1 0.02918 0.05407 0.04218 0.03814 0.04609 D17 D18 D19 D20 D21 1 0.03421 0.03016 0.01358 0.09940 0.00877 D22 D23 D24 D25 D26 1 0.09459 0.04345 0.12928 -0.10744 -0.16207 D27 D28 D29 D30 D31 1 -0.15870 -0.14377 -0.19840 -0.19503 -0.12024 D32 D33 D34 D35 D36 1 -0.17487 -0.17150 -0.00725 0.00443 0.01011 D37 D38 D39 D40 D41 1 -0.00902 0.00266 0.00834 0.00868 0.02037 D42 D43 D44 D45 D46 1 0.02604 -0.03367 -0.06848 -0.01778 -0.05259 D47 D48 D49 D50 D51 1 -0.02904 -0.06385 -0.16478 -0.16213 -0.11966 D52 D53 D54 D55 D56 1 -0.13705 -0.13440 -0.09193 -0.15513 -0.15248 D57 D58 D59 D60 D61 1 -0.11001 0.02982 0.05701 -0.03618 -0.00899 D62 D63 D64 D65 D66 1 -0.07151 -0.06949 0.00958 0.01160 0.03767 D67 D68 D69 D70 D71 1 0.03389 0.00506 0.00127 0.15445 0.21491 D72 D73 D74 D75 D76 1 0.20910 0.20575 0.26621 0.26040 0.20813 D77 D78 D79 D80 D81 1 0.26860 0.26279 0.00125 0.00461 -0.00630 D82 1 -0.00809 RFO step: Lambda0=9.669034087D-03 Lambda=-2.58037897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.02538610 RMS(Int)= 0.00042817 Iteration 2 RMS(Cart)= 0.00050790 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95951 -0.00030 0.00000 0.00114 0.00115 2.96066 R2 2.93738 0.00123 0.00000 0.00746 0.00745 2.94483 R3 2.04473 0.00005 0.00000 -0.00010 -0.00010 2.04463 R4 2.04624 0.00006 0.00000 0.00015 0.00015 2.04639 R5 2.81993 0.00002 0.00000 0.00065 0.00064 2.82057 R6 2.03899 0.00002 0.00000 -0.00013 -0.00013 2.03886 R7 2.96222 0.00141 0.00000 0.00266 0.00264 2.96486 R8 2.96056 -0.00052 0.00000 0.00181 0.00177 2.96234 R9 2.82093 0.00032 0.00000 0.00154 0.00158 2.82250 R10 2.03907 0.00001 0.00000 -0.00032 -0.00032 2.03875 R11 2.95881 0.00195 0.00000 0.00504 0.00502 2.96383 R12 2.04381 0.00001 0.00000 0.00019 0.00019 2.04401 R13 2.04756 -0.00021 0.00000 -0.00041 -0.00041 2.04715 R14 2.48941 0.00008 0.00000 0.00037 0.00045 2.48986 R15 2.80307 -0.00005 0.00000 -0.00020 -0.00019 2.80288 R16 2.80309 0.00001 0.00000 -0.00002 -0.00002 2.80307 R17 2.04526 -0.00028 0.00000 -0.00006 -0.00006 2.04521 R18 2.04616 0.00000 0.00000 -0.00047 -0.00047 2.04569 R19 2.93878 -0.00124 0.00000 -0.01096 -0.01094 2.92784 R20 2.04328 0.00008 0.00000 -0.00031 -0.00031 2.04297 R21 2.04764 -0.00034 0.00000 -0.00030 -0.00030 2.04735 R22 2.64277 -0.00007 0.00000 -0.00036 -0.00040 2.64237 R23 2.24567 -0.00002 0.00000 -0.00001 -0.00001 2.24566 R24 2.64304 0.00000 0.00000 0.00038 0.00035 2.64339 R25 2.24566 0.00001 0.00000 0.00004 0.00004 2.24571 A1 1.87366 0.00016 0.00000 -0.00387 -0.00395 1.86971 A2 1.89693 -0.00004 0.00000 0.00254 0.00254 1.89947 A3 1.94619 -0.00025 0.00000 -0.00038 -0.00035 1.94584 A4 1.91918 0.00018 0.00000 0.00064 0.00071 1.91989 A5 1.93721 -0.00002 0.00000 -0.00081 -0.00083 1.93638 A6 1.89042 -0.00002 0.00000 0.00194 0.00192 1.89235 A7 1.79136 -0.00075 0.00000 -0.00960 -0.00949 1.78188 A8 1.97652 -0.00003 0.00000 0.00557 0.00553 1.98205 A9 1.83031 0.00066 0.00000 -0.00846 -0.00844 1.82187 A10 1.97825 0.00009 0.00000 -0.00451 -0.00454 1.97371 A11 1.91576 0.00026 0.00000 0.01335 0.01320 1.92896 A12 1.95919 -0.00021 0.00000 0.00279 0.00286 1.96205 A13 1.90675 -0.00079 0.00000 -0.01288 -0.01287 1.89388 A14 1.95168 -0.00001 0.00000 -0.00270 -0.00270 1.94898 A15 1.86198 -0.00009 0.00000 0.00823 0.00815 1.87013 A16 1.98392 -0.00001 0.00000 0.00646 0.00640 1.99032 A17 1.77229 0.00091 0.00000 0.00055 0.00058 1.77286 A18 1.97562 0.00002 0.00000 0.00042 0.00048 1.97610 A19 1.92415 0.00000 0.00000 0.00258 0.00249 1.92664 A20 1.94103 0.00013 0.00000 -0.00487 -0.00484 1.93619 A21 1.90917 0.00015 0.00000 0.00528 0.00526 1.91443 A22 1.94787 -0.00015 0.00000 -0.00621 -0.00618 1.94169 A23 1.86355 -0.00008 0.00000 0.00490 0.00488 1.86843 A24 1.87548 -0.00005 0.00000 -0.00111 -0.00110 1.87437 A25 2.02918 0.00021 0.00000 0.00332 0.00315 2.03234 A26 2.34177 -0.00012 0.00000 -0.00511 -0.00528 2.33648 A27 1.90828 -0.00004 0.00000 -0.00069 -0.00074 1.90754 A28 2.02196 0.00001 0.00000 -0.00351 -0.00358 2.01839 A29 2.34856 0.00000 0.00000 0.00484 0.00471 2.35327 A30 1.90857 -0.00001 0.00000 0.00052 0.00051 1.90908 A31 1.88019 0.00006 0.00000 -0.00884 -0.00885 1.87134 A32 1.96537 0.00000 0.00000 0.01146 0.01156 1.97693 A33 1.86762 0.00051 0.00000 -0.00261 -0.00291 1.86471 A34 1.88914 0.00000 0.00000 -0.00171 -0.00170 1.88743 A35 1.91269 -0.00047 0.00000 -0.00626 -0.00623 1.90646 A36 1.94744 -0.00012 0.00000 0.00703 0.00705 1.95450 A37 1.91223 0.00027 0.00000 -0.00456 -0.00490 1.90733 A38 1.96919 -0.00012 0.00000 0.01230 0.01240 1.98159 A39 1.84935 0.00026 0.00000 -0.00874 -0.00877 1.84058 A40 1.94803 -0.00010 0.00000 0.00955 0.00958 1.95761 A41 1.90607 -0.00031 0.00000 -0.00834 -0.00833 1.89774 A42 1.87515 0.00000 0.00000 -0.00182 -0.00179 1.87337 A43 1.83808 0.00001 0.00000 -0.00019 -0.00017 1.83791 A44 2.30133 0.00000 0.00000 0.00005 0.00004 2.30137 A45 2.14377 -0.00001 0.00000 0.00014 0.00013 2.14390 A46 1.83818 0.00004 0.00000 0.00037 0.00041 1.83859 A47 2.30128 0.00002 0.00000 -0.00009 -0.00011 2.30117 A48 2.14372 -0.00006 0.00000 -0.00027 -0.00029 2.14343 A49 1.93126 0.00000 0.00000 -0.00006 -0.00007 1.93119 D1 -1.20924 0.00025 0.00000 -0.00242 -0.00247 -1.21171 D2 2.93472 0.00064 0.00000 0.00631 0.00627 2.94098 D3 0.79290 0.00048 0.00000 0.00532 0.00523 0.79813 D4 0.86590 0.00053 0.00000 -0.00244 -0.00245 0.86346 D5 -1.27332 0.00093 0.00000 0.00630 0.00629 -1.26704 D6 2.86804 0.00076 0.00000 0.00531 0.00525 2.87329 D7 2.94857 0.00033 0.00000 0.00135 0.00136 2.94992 D8 0.80934 0.00072 0.00000 0.01009 0.01009 0.81943 D9 -1.33248 0.00056 0.00000 0.00910 0.00905 -1.32343 D10 0.41325 -0.00096 0.00000 -0.00478 -0.00480 0.40845 D11 2.58342 -0.00106 0.00000 -0.01438 -0.01438 2.56904 D12 -1.63091 -0.00095 0.00000 -0.01538 -0.01538 -1.64630 D13 -1.64752 -0.00109 0.00000 -0.00593 -0.00595 -1.65347 D14 0.52265 -0.00120 0.00000 -0.01553 -0.01553 0.50712 D15 2.59150 -0.00108 0.00000 -0.01653 -0.01654 2.57497 D16 2.54423 -0.00118 0.00000 -0.00825 -0.00829 2.53595 D17 -1.56879 -0.00128 0.00000 -0.01785 -0.01786 -1.58665 D18 0.50007 -0.00117 0.00000 -0.01886 -0.01887 0.48120 D19 0.96435 0.00076 0.00000 0.00723 0.00720 0.97154 D20 -2.06956 0.00019 0.00000 0.04088 0.04079 -2.02877 D21 3.10240 0.00028 0.00000 0.00528 0.00534 3.10774 D22 0.06850 -0.00029 0.00000 0.03893 0.03893 0.10743 D23 -0.97473 0.00027 0.00000 0.01624 0.01630 -0.95843 D24 2.27455 -0.00029 0.00000 0.04989 0.04990 2.32445 D25 -1.34402 0.00126 0.00000 -0.03056 -0.03058 -1.37460 D26 2.75736 0.00127 0.00000 -0.04852 -0.04853 2.70883 D27 0.71019 0.00117 0.00000 -0.04753 -0.04752 0.66267 D28 0.56938 0.00082 0.00000 -0.04005 -0.04010 0.52928 D29 -1.61243 0.00084 0.00000 -0.05801 -0.05805 -1.67048 D30 2.62359 0.00074 0.00000 -0.05702 -0.05704 2.56655 D31 2.78618 0.00098 0.00000 -0.03343 -0.03344 2.75274 D32 0.60437 0.00100 0.00000 -0.05139 -0.05139 0.55298 D33 -1.44279 0.00090 0.00000 -0.05039 -0.05038 -1.49318 D34 0.62361 0.00133 0.00000 0.01431 0.01431 0.63792 D35 -1.54261 0.00127 0.00000 0.02315 0.02312 -1.51949 D36 2.69587 0.00146 0.00000 0.02492 0.02489 2.72076 D37 2.83528 0.00071 0.00000 0.01096 0.01100 2.84627 D38 0.66905 0.00065 0.00000 0.01980 0.01981 0.68886 D39 -1.37565 0.00084 0.00000 0.02156 0.02158 -1.35407 D40 -1.27920 0.00067 0.00000 0.01543 0.01550 -1.26370 D41 2.83776 0.00062 0.00000 0.02427 0.02431 2.86207 D42 0.79306 0.00081 0.00000 0.02604 0.02608 0.81914 D43 -0.99023 -0.00065 0.00000 -0.01444 -0.01447 -1.00470 D44 2.26108 -0.00069 0.00000 -0.03914 -0.03918 2.22190 D45 3.09977 0.00000 0.00000 -0.00550 -0.00551 3.09426 D46 0.06789 -0.00005 0.00000 -0.03021 -0.03022 0.03767 D47 0.97219 -0.00061 0.00000 -0.00967 -0.00978 0.96241 D48 -2.05968 -0.00066 0.00000 -0.03438 -0.03449 -2.09417 D49 2.79070 0.00090 0.00000 -0.04531 -0.04533 2.74537 D50 -1.41069 0.00095 0.00000 -0.04636 -0.04638 -1.45707 D51 0.73531 0.00116 0.00000 -0.03208 -0.03211 0.70320 D52 0.79473 0.00143 0.00000 -0.03427 -0.03428 0.76045 D53 2.87653 0.00148 0.00000 -0.03533 -0.03534 2.84119 D54 -1.26066 0.00168 0.00000 -0.02105 -0.02106 -1.28172 D55 -1.33858 0.00085 0.00000 -0.04260 -0.04260 -1.38118 D56 0.74322 0.00090 0.00000 -0.04365 -0.04366 0.69956 D57 2.88921 0.00110 0.00000 -0.02937 -0.02938 2.85983 D58 0.13662 -0.00043 0.00000 0.00501 0.00511 0.14173 D59 -3.08775 -0.00040 0.00000 0.02400 0.02402 -3.06373 D60 -3.08676 -0.00001 0.00000 -0.02089 -0.02086 -3.10762 D61 -0.02795 0.00002 0.00000 -0.00190 -0.00196 -0.02990 D62 3.06185 0.00050 0.00000 -0.02904 -0.02889 3.03297 D63 -0.08167 0.00041 0.00000 -0.02783 -0.02776 -0.10943 D64 0.02259 -0.00005 0.00000 0.00273 0.00277 0.02536 D65 -3.12094 -0.00014 0.00000 0.00393 0.00390 -3.11704 D66 3.05986 0.00006 0.00000 0.02372 0.02381 3.08367 D67 -0.08324 0.00006 0.00000 0.02210 0.02214 -0.06110 D68 0.02290 0.00001 0.00000 0.00036 0.00041 0.02331 D69 -3.12020 0.00002 0.00000 -0.00125 -0.00126 -3.12146 D70 0.48061 -0.00189 0.00000 0.03886 0.03879 0.51941 D71 2.67461 -0.00192 0.00000 0.05830 0.05826 2.73286 D72 -1.53781 -0.00217 0.00000 0.05655 0.05651 -1.48129 D73 -1.55338 -0.00200 0.00000 0.05400 0.05398 -1.49940 D74 0.64062 -0.00203 0.00000 0.07344 0.07344 0.71405 D75 2.71139 -0.00229 0.00000 0.07169 0.07170 2.78308 D76 2.63770 -0.00161 0.00000 0.05579 0.05575 2.69345 D77 -1.45149 -0.00164 0.00000 0.07524 0.07521 -1.37628 D78 0.61928 -0.00190 0.00000 0.07349 0.07347 0.69275 D79 -0.00808 -0.00004 0.00000 0.00144 0.00142 -0.00666 D80 3.13485 -0.00005 0.00000 0.00287 0.00290 3.13775 D81 -0.00758 0.00005 0.00000 -0.00251 -0.00252 -0.01010 D82 3.13573 0.00014 0.00000 -0.00358 -0.00352 3.13221 Item Value Threshold Converged? Maximum Force 0.002288 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.129593 0.001800 NO RMS Displacement 0.025357 0.001200 NO Predicted change in Energy= 1.665710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030928 -0.170722 0.055307 2 6 0 0.018557 0.029012 1.608451 3 6 0 2.464918 0.003592 0.628206 4 6 0 1.385896 0.170436 -0.496625 5 1 0 -0.271632 -1.204110 -0.156434 6 1 0 -0.785842 0.457048 -0.401519 7 1 0 1.621485 -0.438117 -1.359242 8 1 0 1.414602 1.206026 -0.813300 9 6 0 0.896227 -1.098145 2.040891 10 6 0 2.086234 -1.164033 1.479149 11 1 0 3.461291 -0.055824 0.218751 12 1 0 -0.953321 0.012084 2.076668 13 6 0 2.277788 1.196430 1.629192 14 1 0 2.705444 0.890872 2.575272 15 1 0 2.775851 2.103533 1.311428 16 6 0 0.751921 1.402478 1.801658 17 1 0 0.509515 1.893987 2.733551 18 1 0 0.393588 2.036491 0.999536 19 6 0 2.779443 -2.392824 1.937163 20 6 0 0.685853 -2.299059 2.885577 21 8 0 1.870378 -3.035978 2.782827 22 8 0 3.858742 -2.829723 1.699641 23 8 0 -0.238125 -2.653699 3.543406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566715 0.000000 3 C 2.566681 2.635566 0.000000 4 C 1.558335 2.514152 1.567600 0.000000 5 H 1.081971 2.172467 3.092395 2.180023 0.000000 6 H 1.082904 2.206864 3.439971 2.192632 1.756111 7 H 2.191556 3.405112 2.203732 1.081641 2.370102 8 H 2.177033 3.033015 2.151035 1.083307 3.013903 9 C 2.379553 1.492579 2.381238 2.878899 2.490654 10 C 2.737950 2.390683 1.493604 2.484948 2.869890 11 H 3.497929 3.713607 1.078861 2.206858 3.923523 12 H 2.229378 1.078917 3.712476 3.481214 2.632598 13 C 3.110689 2.543112 1.568392 2.523338 3.930724 14 H 3.868454 2.982768 2.153181 3.420057 4.551279 15 H 3.824668 3.463313 2.230073 2.989632 4.730990 16 C 2.477409 1.568937 2.503644 2.683646 3.417029 17 H 3.424630 2.232717 3.439429 3.764666 4.308179 18 H 2.437944 2.131056 2.925914 2.589466 3.504322 19 C 4.046888 3.687253 2.748655 3.799421 3.886547 20 C 3.613035 2.737928 3.682798 4.245911 3.371872 21 O 4.389080 3.768629 3.772911 4.612008 4.072248 22 O 4.990356 4.788288 3.334425 4.465368 4.811197 23 O 4.286600 3.317661 4.781843 5.189897 3.973820 6 7 8 9 10 6 H 0.000000 7 H 2.741127 0.000000 8 H 2.360611 1.744723 0.000000 9 C 3.348634 3.538720 3.704635 0.000000 10 C 3.796530 2.966380 3.365055 1.317578 0.000000 11 H 4.322720 2.453792 2.616549 3.314541 2.169680 12 H 2.523381 4.317150 3.922305 2.157480 3.313484 13 C 3.749173 3.468893 2.590550 2.709849 2.372971 14 H 4.608532 4.292037 3.639783 2.741353 2.409884 15 H 4.281443 3.863292 2.678243 3.783629 3.343754 16 C 2.848252 3.759684 2.704764 2.516183 2.910564 17 H 3.683939 4.840056 3.724598 3.095509 3.662110 18 H 2.418398 3.632527 2.240205 3.341109 3.652182 19 C 5.128593 4.003502 4.730704 2.287675 1.483322 20 C 4.535087 4.728319 5.147659 1.483222 2.286349 21 O 5.421881 4.895668 5.579826 2.292299 2.291364 22 O 6.065468 4.481279 5.345649 3.448378 2.442320 23 O 5.053630 5.692355 6.050609 2.442141 3.447159 11 12 13 14 15 11 H 0.000000 12 H 4.790122 0.000000 13 C 2.226694 3.470299 0.000000 14 H 2.649666 3.795713 1.082277 0.000000 15 H 2.515272 4.343556 1.082533 1.752942 0.000000 16 C 3.460192 2.217358 1.549345 2.162515 2.197293 17 H 4.340387 2.472437 2.198404 2.419379 2.683771 18 H 3.794497 2.659436 2.156937 3.023254 2.403529 19 C 2.979837 4.442586 3.637204 3.345941 4.539690 20 C 4.455011 2.946626 4.041189 3.788231 5.121412 21 O 4.241086 4.214572 4.405693 4.020020 5.422128 22 O 3.169467 5.601247 4.326001 3.992449 5.065607 23 O 5.611413 3.125576 4.981719 4.708063 6.057807 16 17 18 19 20 16 C 0.000000 17 H 1.081095 0.000000 18 H 1.083409 1.743719 0.000000 19 C 4.305059 4.915644 5.117644 0.000000 20 C 3.857542 4.199505 4.737042 2.300305 0.000000 21 O 4.681189 5.114580 5.575928 1.398283 1.398823 22 O 5.251121 5.882153 6.014772 1.188353 3.428597 23 O 4.523986 4.679345 5.372915 3.428380 1.188378 21 22 23 21 O 0.000000 22 O 2.273637 0.000000 23 O 2.273851 4.496084 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 -1.663707 0.754424 1.358072 2 6 0 -1.095702 1.309624 0.007620 3 6 0 -1.081050 -1.325659 -0.028151 4 6 0 -1.954750 -0.761563 1.144801 5 1 0 -0.916733 0.882814 2.130217 6 1 0 -2.560359 1.282290 1.658160 7 1 0 -1.792169 -1.318488 2.057681 8 1 0 -2.991715 -0.897951 0.862566 9 6 0 0.242996 0.653242 -0.061970 10 6 0 0.256319 -0.662012 0.015098 11 1 0 -1.037572 -2.403488 -0.009794 12 1 0 -1.041123 2.386602 -0.027032 13 6 0 -1.673466 -0.753279 -1.362796 14 1 0 -0.885183 -0.786873 -2.103610 15 1 0 -2.512987 -1.324663 -1.737765 16 6 0 -2.053270 0.723502 -1.088321 17 1 0 -2.083552 1.312041 -1.994671 18 1 0 -3.044222 0.752456 -0.651342 19 6 0 1.660474 -1.139528 0.038955 20 6 0 1.637378 1.158791 -0.053786 21 8 0 2.444525 0.017609 0.000296 22 8 0 2.125870 -2.232039 0.083788 23 8 0 2.081390 2.260683 -0.084276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881497 0.7953737 0.6090765 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.4119263391 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.703241067 A.U. after 16 cycles Convg = 0.5762D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001492082 -0.001197332 0.000767300 2 6 -0.000309345 0.000041074 -0.000636894 3 6 -0.000951813 -0.000261405 0.001367633 4 6 0.001361257 0.000490376 -0.001199580 5 1 -0.001880881 0.000855151 -0.001603635 6 1 0.000759780 0.001814533 0.001209349 7 1 0.000240513 -0.002052051 0.001459377 8 1 0.000359674 -0.000920519 -0.002198631 9 6 -0.000224609 -0.001088958 -0.000970999 10 6 -0.000098772 -0.000184482 -0.000609225 11 1 0.000602880 -0.000254248 0.001502995 12 1 -0.000848746 -0.000332724 -0.001679593 13 6 -0.000994944 -0.001436365 0.001982155 14 1 0.002264492 0.004471838 0.000308814 15 1 -0.002216698 -0.000311615 -0.004404801 16 6 -0.000395001 0.000407938 -0.002358436 17 1 0.001377364 -0.004339969 0.002706714 18 1 -0.000687617 0.003848842 0.003727061 19 6 -0.000054085 -0.000045303 -0.000257310 20 6 0.000328616 0.000498361 0.000842520 21 8 -0.000085355 0.000065812 0.000130351 22 8 0.000008609 -0.000003154 0.000041122 23 8 -0.000047401 -0.000065801 -0.000126289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471838 RMS 0.001548123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711136 RMS 0.000818023 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 --- 0.00441 0.00603 0.00655 0.01514 0.01520 Eigenvalues --- 0.02156 0.02331 0.02399 0.03153 0.03252 Eigenvalues --- 0.04582 0.04657 0.04672 0.04766 0.04901 Eigenvalues --- 0.05012 0.05018 0.05552 0.05837 0.06954 Eigenvalues --- 0.07728 0.07764 0.08277 0.08287 0.09006 Eigenvalues --- 0.09032 0.09390 0.09753 0.11179 0.11278 Eigenvalues --- 0.11529 0.12315 0.14660 0.15923 0.21520 Eigenvalues --- 0.22175 0.23114 0.23496 0.23899 0.24616 Eigenvalues --- 0.25588 0.26334 0.27434 0.27791 0.28558 Eigenvalues --- 0.30021 0.33825 0.35201 0.36443 0.36805 Eigenvalues --- 0.36967 0.37119 0.37370 0.37690 0.37781 Eigenvalues --- 0.37816 0.38063 0.38084 0.38309 0.38532 Eigenvalues --- 0.59423 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00604 -0.01298 0.00048 -0.00028 -0.00154 R6 R7 R8 R9 R10 1 -0.00033 0.00200 0.00321 0.00372 -0.00064 R11 R12 R13 R14 R15 1 0.00568 -0.00070 -0.00037 0.00051 -0.00085 R16 R17 R18 R19 R20 1 0.00010 -0.00077 0.00004 0.00567 0.00008 R21 R22 R23 R24 R25 1 -0.00028 0.00039 0.00011 0.00006 -0.00003 A1 A2 A3 A4 A5 1 -0.01301 -0.02746 0.03480 -0.01288 0.01763 A6 A7 A8 A9 A10 1 -0.00044 -0.02141 -0.00096 0.03811 0.01255 A11 A12 A13 A14 A15 1 -0.01880 -0.00901 0.03147 0.01222 -0.04824 A16 A17 A18 A19 A20 1 -0.00888 -0.00134 0.01180 -0.01718 0.01718 A21 A22 A23 A24 A25 1 -0.01202 0.03820 -0.02284 -0.00508 -0.01295 A26 A27 A28 A29 A30 1 0.01843 0.00220 0.01268 -0.01677 -0.00225 A31 A32 A33 A34 A35 1 0.01495 -0.01173 -0.00128 0.00493 0.00450 A36 A37 A38 A39 A40 1 -0.00987 0.01177 -0.01707 0.00727 -0.00770 A41 A42 A43 A44 A45 1 0.00430 0.00296 0.00094 -0.00067 -0.00026 A46 A47 A48 A49 D1 1 -0.00104 0.00090 0.00014 0.00001 -0.10006 D2 D3 D4 D5 D6 1 -0.10086 -0.11521 -0.13746 -0.13826 -0.15260 D7 D8 D9 D10 D11 1 -0.13432 -0.13513 -0.14947 0.15051 0.19934 D12 D13 D14 D15 D16 1 0.19607 0.19785 0.24668 0.24341 0.19548 D17 D18 D19 D20 D21 1 0.24432 0.24104 -0.00843 -0.08721 -0.01672 D22 D23 D24 D25 D26 1 -0.09550 -0.03426 -0.11304 0.06236 0.07601 D27 D28 D29 D30 D31 1 0.07695 0.04888 0.06253 0.06347 0.04344 D32 D33 D34 D35 D36 1 0.05708 0.05803 -0.13396 -0.17067 -0.17175 D37 D38 D39 D40 D41 1 -0.11336 -0.15007 -0.15115 -0.12412 -0.16084 D42 D43 D44 D45 D46 1 -0.16192 0.03887 0.14858 0.00467 0.11438 D47 D48 D49 D50 D51 1 -0.00412 0.10559 0.05801 0.06709 0.04600 D52 D53 D54 D55 D56 1 0.04110 0.05018 0.02909 0.04654 0.05562 D57 D58 D59 D60 D61 1 0.03453 0.01669 -0.06668 0.07844 -0.00492 D62 D63 D64 D65 D66 1 0.07289 0.06891 -0.00080 -0.00478 -0.09545 D67 D68 D69 D70 D71 1 -0.09159 0.00881 0.01266 -0.03996 -0.05897 D72 D73 D74 D75 D76 1 -0.05719 -0.05908 -0.07808 -0.07630 -0.06198 D77 D78 D79 D80 D81 1 -0.08099 -0.07920 -0.00939 -0.01280 0.00663 D82 1 0.01016 RFO step: Lambda0=4.722057357D-03 Lambda=-7.10921447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.02239323 RMS(Int)= 0.00034007 Iteration 2 RMS(Cart)= 0.00040235 RMS(Int)= 0.00006796 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96066 0.00018 0.00000 0.00125 0.00125 2.96192 R2 2.94483 0.00057 0.00000 -0.00388 -0.00385 2.94098 R3 2.04463 -0.00008 0.00000 0.00017 0.00017 2.04480 R4 2.04639 0.00001 0.00000 -0.00007 -0.00007 2.04632 R5 2.82057 0.00046 0.00000 -0.00072 -0.00072 2.81984 R6 2.03886 0.00004 0.00000 -0.00004 -0.00004 2.03881 R7 2.96486 0.00083 0.00000 -0.00001 -0.00004 2.96482 R8 2.96234 0.00005 0.00000 0.00052 0.00050 2.96284 R9 2.82250 -0.00020 0.00000 0.00089 0.00089 2.82339 R10 2.03875 0.00000 0.00000 -0.00014 -0.00014 2.03862 R11 2.96383 0.00127 0.00000 0.00086 0.00085 2.96468 R12 2.04401 0.00004 0.00000 -0.00020 -0.00020 2.04380 R13 2.04715 -0.00023 0.00000 -0.00005 -0.00005 2.04710 R14 2.48986 0.00003 0.00000 0.00006 0.00011 2.48998 R15 2.80288 0.00000 0.00000 -0.00021 -0.00020 2.80268 R16 2.80307 -0.00002 0.00000 0.00006 0.00008 2.80316 R17 2.04521 -0.00010 0.00000 -0.00022 -0.00022 2.04499 R18 2.04569 0.00001 0.00000 0.00005 0.00005 2.04574 R19 2.92784 -0.00040 0.00000 0.00259 0.00260 2.93044 R20 2.04297 0.00005 0.00000 0.00005 0.00005 2.04303 R21 2.04735 -0.00028 0.00000 -0.00002 -0.00002 2.04733 R22 2.64237 0.00006 0.00000 0.00010 0.00007 2.64244 R23 2.24566 0.00000 0.00000 0.00003 0.00003 2.24569 R24 2.64339 -0.00011 0.00000 -0.00001 -0.00005 2.64334 R25 2.24571 -0.00001 0.00000 -0.00001 -0.00001 2.24569 A1 1.86971 0.00029 0.00000 -0.00263 -0.00297 1.86674 A2 1.89947 -0.00002 0.00000 -0.00805 -0.00801 1.89146 A3 1.94584 -0.00018 0.00000 0.00935 0.00947 1.95531 A4 1.91989 -0.00007 0.00000 -0.00373 -0.00365 1.91624 A5 1.93638 0.00004 0.00000 0.00496 0.00501 1.94138 A6 1.89235 -0.00006 0.00000 -0.00028 -0.00030 1.89205 A7 1.78188 -0.00031 0.00000 -0.00490 -0.00485 1.77703 A8 1.98205 -0.00007 0.00000 -0.00121 -0.00113 1.98092 A9 1.82187 0.00057 0.00000 0.01257 0.01245 1.83432 A10 1.97371 0.00026 0.00000 0.00385 0.00380 1.97751 A11 1.92896 -0.00026 0.00000 -0.00681 -0.00679 1.92217 A12 1.96205 -0.00018 0.00000 -0.00315 -0.00314 1.95891 A13 1.89388 -0.00028 0.00000 0.00947 0.00938 1.90326 A14 1.94898 -0.00007 0.00000 0.00381 0.00389 1.95287 A15 1.87013 0.00015 0.00000 -0.01488 -0.01498 1.85515 A16 1.99032 -0.00019 0.00000 -0.00316 -0.00323 1.98709 A17 1.77286 0.00048 0.00000 0.00118 0.00133 1.77419 A18 1.97610 -0.00005 0.00000 0.00280 0.00281 1.97892 A19 1.92664 -0.00003 0.00000 -0.00494 -0.00524 1.92140 A20 1.93619 0.00018 0.00000 0.00479 0.00488 1.94107 A21 1.91443 -0.00003 0.00000 -0.00349 -0.00348 1.91095 A22 1.94169 -0.00005 0.00000 0.01099 0.01111 1.95280 A23 1.86843 -0.00009 0.00000 -0.00659 -0.00658 1.86186 A24 1.87437 0.00000 0.00000 -0.00126 -0.00127 1.87311 A25 2.03234 0.00021 0.00000 -0.00399 -0.00408 2.02826 A26 2.33648 -0.00016 0.00000 0.00586 0.00571 2.34220 A27 1.90754 0.00000 0.00000 0.00070 0.00069 1.90822 A28 2.01839 0.00001 0.00000 0.00428 0.00417 2.02255 A29 2.35327 0.00002 0.00000 -0.00545 -0.00564 2.34763 A30 1.90908 -0.00003 0.00000 -0.00069 -0.00073 1.90835 A31 1.87134 0.00013 0.00000 0.00553 0.00555 1.87689 A32 1.97693 -0.00018 0.00000 -0.00567 -0.00559 1.97134 A33 1.86471 0.00039 0.00000 0.00126 0.00107 1.86577 A34 1.88743 -0.00002 0.00000 0.00152 0.00150 1.88893 A35 1.90646 -0.00008 0.00000 0.00198 0.00208 1.90854 A36 1.95450 -0.00023 0.00000 -0.00401 -0.00402 1.95048 A37 1.90733 0.00024 0.00000 0.00460 0.00450 1.91183 A38 1.98159 -0.00032 0.00000 -0.00691 -0.00686 1.97474 A39 1.84058 0.00040 0.00000 0.00314 0.00312 1.84370 A40 1.95761 -0.00015 0.00000 -0.00343 -0.00338 1.95423 A41 1.89774 -0.00007 0.00000 0.00197 0.00195 1.89968 A42 1.87337 -0.00008 0.00000 0.00131 0.00131 1.87468 A43 1.83791 0.00000 0.00000 0.00029 0.00033 1.83824 A44 2.30137 0.00003 0.00000 -0.00021 -0.00024 2.30113 A45 2.14390 -0.00003 0.00000 -0.00007 -0.00009 2.14381 A46 1.83859 0.00002 0.00000 -0.00033 -0.00030 1.83829 A47 2.30117 -0.00001 0.00000 0.00027 0.00026 2.30143 A48 2.14343 0.00000 0.00000 0.00005 0.00004 2.14347 A49 1.93119 0.00000 0.00000 0.00000 -0.00001 1.93118 D1 -1.21171 0.00079 0.00000 -0.02611 -0.02614 -1.23785 D2 2.94098 0.00072 0.00000 -0.02696 -0.02701 2.91397 D3 0.79813 0.00059 0.00000 -0.03094 -0.03102 0.76711 D4 0.86346 0.00086 0.00000 -0.03636 -0.03637 0.82709 D5 -1.26704 0.00079 0.00000 -0.03721 -0.03724 -1.30427 D6 2.87329 0.00066 0.00000 -0.04119 -0.04124 2.83205 D7 2.94992 0.00066 0.00000 -0.03615 -0.03614 2.91378 D8 0.81943 0.00059 0.00000 -0.03700 -0.03701 0.78242 D9 -1.32343 0.00047 0.00000 -0.04099 -0.04101 -1.36444 D10 0.40845 -0.00114 0.00000 0.03972 0.03967 0.44812 D11 2.56904 -0.00109 0.00000 0.05367 0.05363 2.62268 D12 -1.64630 -0.00100 0.00000 0.05287 0.05287 -1.59343 D13 -1.65347 -0.00124 0.00000 0.05289 0.05287 -1.60060 D14 0.50712 -0.00119 0.00000 0.06684 0.06684 0.57396 D15 2.57497 -0.00110 0.00000 0.06604 0.06607 2.64104 D16 2.53595 -0.00115 0.00000 0.05249 0.05243 2.58838 D17 -1.58665 -0.00110 0.00000 0.06644 0.06640 -1.52025 D18 0.48120 -0.00101 0.00000 0.06564 0.06563 0.54683 D19 0.97154 0.00030 0.00000 -0.00229 -0.00241 0.96913 D20 -2.02877 -0.00026 0.00000 -0.02864 -0.02877 -2.05753 D21 3.10774 0.00015 0.00000 -0.00487 -0.00490 3.10284 D22 0.10743 -0.00041 0.00000 -0.03122 -0.03126 0.07617 D23 -0.95843 -0.00010 0.00000 -0.01162 -0.01165 -0.97008 D24 2.32445 -0.00066 0.00000 -0.03797 -0.03800 2.28644 D25 -1.37460 0.00126 0.00000 0.02442 0.02450 -1.35010 D26 2.70883 0.00150 0.00000 0.03050 0.03054 2.73937 D27 0.66267 0.00152 0.00000 0.03062 0.03066 0.69333 D28 0.52928 0.00108 0.00000 0.02219 0.02222 0.55150 D29 -1.67048 0.00132 0.00000 0.02827 0.02826 -1.64222 D30 2.56655 0.00134 0.00000 0.02839 0.02838 2.59493 D31 2.75274 0.00107 0.00000 0.01938 0.01941 2.77216 D32 0.55298 0.00131 0.00000 0.02546 0.02545 0.57843 D33 -1.49318 0.00133 0.00000 0.02558 0.02557 -1.46760 D34 0.63792 0.00121 0.00000 -0.03669 -0.03668 0.60124 D35 -1.51949 0.00103 0.00000 -0.04707 -0.04706 -1.56656 D36 2.72076 0.00111 0.00000 -0.04761 -0.04762 2.67314 D37 2.84627 0.00071 0.00000 -0.03103 -0.03101 2.81526 D38 0.68886 0.00053 0.00000 -0.04140 -0.04139 0.64747 D39 -1.35407 0.00061 0.00000 -0.04195 -0.04195 -1.39603 D40 -1.26370 0.00071 0.00000 -0.03538 -0.03534 -1.29904 D41 2.86207 0.00053 0.00000 -0.04575 -0.04573 2.81635 D42 0.81914 0.00061 0.00000 -0.04630 -0.04629 0.77285 D43 -1.00470 -0.00032 0.00000 0.01229 0.01235 -0.99235 D44 2.22190 -0.00045 0.00000 0.04431 0.04431 2.26621 D45 3.09426 0.00012 0.00000 0.00218 0.00221 3.09647 D46 0.03767 -0.00001 0.00000 0.03420 0.03418 0.07185 D47 0.96241 -0.00004 0.00000 -0.00034 -0.00038 0.96203 D48 -2.09417 -0.00017 0.00000 0.03168 0.03158 -2.06259 D49 2.74537 0.00128 0.00000 0.02615 0.02607 2.77144 D50 -1.45707 0.00124 0.00000 0.02834 0.02827 -1.42880 D51 0.70320 0.00111 0.00000 0.02047 0.02033 0.72353 D52 0.76045 0.00133 0.00000 0.02052 0.02051 0.78096 D53 2.84119 0.00129 0.00000 0.02270 0.02272 2.86391 D54 -1.28172 0.00117 0.00000 0.01484 0.01478 -1.26694 D55 -1.38118 0.00127 0.00000 0.02211 0.02209 -1.35909 D56 0.69956 0.00124 0.00000 0.02430 0.02430 0.72386 D57 2.85983 0.00111 0.00000 0.01643 0.01636 2.87619 D58 0.14173 -0.00046 0.00000 0.00282 0.00293 0.14466 D59 -3.06373 -0.00036 0.00000 -0.02154 -0.02152 -3.08525 D60 -3.10762 -0.00005 0.00000 0.02344 0.02345 -3.08417 D61 -0.02990 0.00005 0.00000 -0.00092 -0.00099 -0.03090 D62 3.03297 0.00050 0.00000 0.02395 0.02408 3.05704 D63 -0.10943 0.00044 0.00000 0.02277 0.02282 -0.08661 D64 0.02536 -0.00005 0.00000 -0.00073 -0.00066 0.02470 D65 -3.11704 -0.00011 0.00000 -0.00190 -0.00192 -3.11896 D66 3.08367 0.00010 0.00000 -0.02818 -0.02800 3.05567 D67 -0.06110 0.00009 0.00000 -0.02694 -0.02685 -0.08795 D68 0.02331 -0.00003 0.00000 0.00222 0.00228 0.02559 D69 -3.12146 -0.00003 0.00000 0.00346 0.00343 -3.11803 D70 0.51941 -0.00182 0.00000 -0.02110 -0.02114 0.49826 D71 2.73286 -0.00216 0.00000 -0.02916 -0.02916 2.70370 D72 -1.48129 -0.00239 0.00000 -0.02834 -0.02834 -1.50963 D73 -1.49940 -0.00214 0.00000 -0.02925 -0.02929 -1.52869 D74 0.71405 -0.00248 0.00000 -0.03731 -0.03731 0.67675 D75 2.78308 -0.00271 0.00000 -0.03649 -0.03648 2.74660 D76 2.69345 -0.00191 0.00000 -0.02993 -0.02999 2.66346 D77 -1.37628 -0.00226 0.00000 -0.03799 -0.03801 -1.41429 D78 0.69275 -0.00249 0.00000 -0.03717 -0.03718 0.65557 D79 -0.00666 0.00000 0.00000 -0.00271 -0.00273 -0.00939 D80 3.13775 0.00000 0.00000 -0.00381 -0.00375 3.13400 D81 -0.01010 0.00003 0.00000 0.00220 0.00217 -0.00792 D82 3.13221 0.00009 0.00000 0.00325 0.00329 3.13550 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.121159 0.001800 NO RMS Displacement 0.022381 0.001200 NO Predicted change in Energy= 1.924992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026926 -0.178757 0.043064 2 6 0 0.014229 0.026895 1.596347 3 6 0 2.462185 -0.008303 0.618987 4 6 0 1.383464 0.190823 -0.501244 5 1 0 -0.235417 -1.221423 -0.157522 6 1 0 -0.797575 0.420361 -0.425714 7 1 0 1.619213 -0.374002 -1.392934 8 1 0 1.403803 1.240195 -0.769386 9 6 0 0.884179 -1.104705 2.031452 10 6 0 2.073481 -1.174265 1.468519 11 1 0 3.458079 -0.079049 0.210360 12 1 0 -0.961070 0.017253 2.057551 13 6 0 2.283204 1.186589 1.619719 14 1 0 2.724485 0.891146 2.562618 15 1 0 2.772001 2.093182 1.286395 16 6 0 0.757770 1.392081 1.808284 17 1 0 0.526627 1.859271 2.755455 18 1 0 0.393639 2.047402 1.026163 19 6 0 2.774205 -2.390080 1.949304 20 6 0 0.681332 -2.290598 2.898710 21 8 0 1.869230 -3.023445 2.806721 22 8 0 3.856691 -2.823861 1.720655 23 8 0 -0.238946 -2.636957 3.566054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567378 0.000000 3 C 2.560550 2.636088 0.000000 4 C 1.556297 2.510291 1.567867 0.000000 5 H 1.082060 2.167182 3.058052 2.175629 0.000000 6 H 1.082865 2.214175 3.449810 2.194385 1.755962 7 H 2.193168 3.416503 2.211824 1.081535 2.384118 8 H 2.172668 2.999950 2.146275 1.083280 3.020097 9 C 2.375116 1.492196 2.384797 2.888291 2.461447 10 C 2.726659 2.387393 1.494076 2.493904 2.824402 11 H 3.490443 3.713797 1.078789 2.209805 3.883590 12 H 2.229171 1.078894 3.713327 3.474824 2.639591 13 C 3.112349 2.548271 1.568843 2.509894 3.911594 14 H 3.881121 3.004345 2.157663 3.417021 4.541269 15 H 3.813342 3.459901 2.226580 2.956799 4.702772 16 C 2.489836 1.568917 2.506099 2.677393 3.417779 17 H 3.437593 2.227933 3.434926 3.758188 4.307763 18 H 2.469645 2.133427 2.944588 2.599925 3.532993 19 C 4.045990 3.685623 2.745899 3.821048 3.855165 20 C 3.621631 2.740794 3.684759 4.267332 3.365132 21 O 4.396073 3.769696 3.772116 4.637900 4.057531 22 O 4.989326 4.786103 3.329518 4.487985 4.779195 23 O 4.301064 3.322643 4.784468 5.212626 3.983562 6 7 8 9 10 6 H 0.000000 7 H 2.721653 0.000000 8 H 2.374090 1.743803 0.000000 9 C 3.345413 3.577795 3.689614 0.000000 10 C 3.791295 3.005777 3.359510 1.317638 0.000000 11 H 4.331812 2.457433 2.630657 3.315616 2.167850 12 H 2.521078 4.326291 3.883270 2.159726 3.312880 13 C 3.776521 3.457226 2.546378 2.716031 2.374969 14 H 4.642916 4.297513 3.601150 2.766276 2.426269 15 H 4.297851 3.820304 2.612621 3.787541 3.346238 16 C 2.890344 3.756186 2.661731 2.509925 2.903905 17 H 3.734141 4.836361 3.684724 3.072000 3.640234 18 H 2.484794 3.635555 2.212692 3.344700 3.660148 19 C 5.128050 4.070519 4.737950 2.287168 1.483366 20 C 4.537429 4.792825 5.142314 1.483114 2.286859 21 O 5.424047 4.971837 5.584245 2.291927 2.291718 22 O 6.065812 4.550006 5.360365 3.447887 2.442249 23 O 5.058999 5.758931 6.043755 2.442173 3.447671 11 12 13 14 15 11 H 0.000000 12 H 4.790644 0.000000 13 C 2.229005 3.476257 0.000000 14 H 2.648123 3.821269 1.082161 0.000000 15 H 2.519354 4.340505 1.082561 1.753822 0.000000 16 C 3.465437 2.215106 1.550721 2.165161 2.195687 17 H 4.339125 2.468470 2.197262 2.409363 2.693429 18 H 3.818130 2.649624 2.159575 3.021665 2.392994 19 C 2.971948 4.445138 3.625227 3.338423 4.532008 20 C 4.452920 2.954862 4.036415 3.796173 5.117420 21 O 4.234974 4.221101 4.393716 4.014358 5.413526 22 O 3.158144 5.603236 4.309265 3.973924 5.053954 23 O 5.609953 3.137176 4.976844 4.715540 6.052840 16 17 18 19 20 16 C 0.000000 17 H 1.081123 0.000000 18 H 1.083398 1.744572 0.000000 19 C 4.288431 4.874267 5.119622 0.000000 20 C 3.841484 4.155222 4.733651 2.300301 0.000000 21 O 4.661447 5.064201 5.573262 1.398319 1.398795 22 O 5.233083 5.838825 6.016997 1.188370 3.428570 23 O 4.507366 4.632413 5.366045 3.428397 1.188370 21 22 23 21 O 0.000000 22 O 2.273626 0.000000 23 O 2.273843 4.496073 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 -1.669077 0.753183 1.358664 2 6 0 -1.091341 1.313810 0.013824 3 6 0 -1.085066 -1.322014 -0.022968 4 6 0 -1.990835 -0.751042 1.122363 5 1 0 -0.909108 0.849655 2.122860 6 1 0 -2.548686 1.296494 1.680683 7 1 0 -1.892029 -1.320693 2.036394 8 1 0 -3.016138 -0.853118 0.787955 9 6 0 0.246915 0.656050 -0.041592 10 6 0 0.252615 -0.659231 0.036977 11 1 0 -1.039406 -2.399597 -0.000264 12 1 0 -1.039022 2.391021 -0.016007 13 6 0 -1.661567 -0.751391 -1.365840 14 1 0 -0.874530 -0.803323 -2.106750 15 1 0 -2.510404 -1.313726 -1.733524 16 6 0 -2.025042 0.733484 -1.105516 17 1 0 -2.012592 1.318321 -2.014712 18 1 0 -3.029435 0.782383 -0.702335 19 6 0 1.654241 -1.144761 0.045879 20 6 0 1.644066 1.153598 -0.048094 21 8 0 2.444831 0.007704 0.000179 22 8 0 2.113586 -2.240106 0.083888 23 8 0 2.094320 2.252711 -0.086127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886666 0.7952645 0.6090311 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.4488426315 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.703177177 A.U. after 13 cycles Convg = 0.2002D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001742953 -0.000805172 0.000534101 2 6 -0.000425976 -0.000532832 -0.000638784 3 6 -0.001585691 0.000002414 0.001010189 4 6 0.000995159 0.000454474 -0.001226091 5 1 -0.002350193 0.001073702 -0.002161014 6 1 0.001030387 0.002460088 0.001454101 7 1 0.000293674 -0.002797277 0.001766085 8 1 0.000326496 -0.001037695 -0.002917533 9 6 0.000480628 -0.000365603 -0.000061035 10 6 0.000659639 0.000451951 0.000426818 11 1 0.000615306 0.000176184 0.001485179 12 1 -0.000715400 -0.000592342 -0.001409456 13 6 -0.000634815 -0.002032161 0.002191999 14 1 0.002193053 0.004035950 0.000240792 15 1 -0.001947890 -0.000361491 -0.003978979 16 6 -0.001071667 0.000385140 -0.002564460 17 1 0.001223933 -0.003998897 0.002307522 18 1 -0.000765353 0.003506093 0.003682475 19 6 -0.000180572 -0.000255499 -0.000704504 20 6 0.000246222 0.000212147 0.000478471 21 8 -0.000142233 0.000020401 0.000069523 22 8 0.000039335 0.000018696 0.000098898 23 8 -0.000026994 -0.000018269 -0.000084298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004035950 RMS 0.001557524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002458350 RMS 0.000815779 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 10 11 12 13 14 Eigenvalues --- 0.00517 0.00542 0.00648 0.01514 0.01519 Eigenvalues --- 0.02157 0.02356 0.02399 0.03151 0.03252 Eigenvalues --- 0.04582 0.04657 0.04672 0.04771 0.04898 Eigenvalues --- 0.05012 0.05018 0.05607 0.05837 0.06956 Eigenvalues --- 0.07753 0.07764 0.08278 0.08287 0.09005 Eigenvalues --- 0.09032 0.09467 0.09764 0.11179 0.11288 Eigenvalues --- 0.11532 0.12315 0.14664 0.15939 0.21529 Eigenvalues --- 0.22176 0.23113 0.23518 0.23924 0.24541 Eigenvalues --- 0.25587 0.26331 0.27522 0.27776 0.28531 Eigenvalues --- 0.30019 0.33822 0.35197 0.36445 0.36805 Eigenvalues --- 0.36968 0.37119 0.37370 0.37687 0.37781 Eigenvalues --- 0.37816 0.38062 0.38084 0.38309 0.38532 Eigenvalues --- 0.59409 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01294 -0.02359 0.00008 -0.00098 0.00243 R6 R7 R8 R9 R10 1 -0.00065 0.00163 0.00353 0.00115 -0.00042 R11 R12 R13 R14 R15 1 0.00453 -0.00096 -0.00093 0.00063 -0.00002 R16 R17 R18 R19 R20 1 -0.00063 -0.00024 0.00066 0.01578 0.00056 R21 R22 R23 R24 R25 1 -0.00104 0.00055 0.00012 -0.00053 -0.00003 A1 A2 A3 A4 A5 1 -0.01122 -0.03155 0.03961 -0.01738 0.02022 A6 A7 A8 A9 A10 1 -0.00195 -0.01045 0.00103 0.02784 0.01555 A11 A12 A13 A14 A15 1 -0.02649 -0.00745 0.04214 0.01008 -0.03804 A16 A17 A18 A19 A20 1 -0.01238 -0.01835 0.01368 -0.02045 0.02509 A21 A22 A23 A24 A25 1 -0.01769 0.04408 -0.02978 -0.00442 -0.01371 A26 A27 A28 A29 A30 1 0.01758 0.00078 0.01115 -0.01772 -0.00116 A31 A32 A33 A34 A35 1 0.01041 -0.00291 -0.00991 0.00431 0.00431 A36 A37 A38 A39 A40 1 -0.00542 0.00715 -0.01469 0.01250 -0.01117 A41 A42 A43 A44 A45 1 0.01331 -0.00479 0.00065 -0.00018 -0.00046 A46 A47 A48 A49 D1 1 -0.00038 0.00025 0.00012 -0.00015 -0.08980 D2 D3 D4 D5 D6 1 -0.10239 -0.11303 -0.13291 -0.14550 -0.15614 D7 D8 D9 D10 D11 1 -0.13172 -0.14431 -0.15495 0.14726 0.20707 D12 D13 D14 D15 D16 1 0.20578 0.20025 0.26006 0.25877 0.20115 D17 D18 D19 D20 D21 1 0.26096 0.25967 -0.02379 -0.08270 -0.02117 D22 D23 D24 D25 D26 1 -0.08009 -0.04050 -0.09941 0.04652 0.06657 D27 D28 D29 D30 D31 1 0.07242 0.03707 0.05712 0.06297 0.03098 D32 D33 D34 D35 D36 1 0.05104 0.05689 -0.13814 -0.18710 -0.18766 D37 D38 D39 D40 D41 1 -0.11482 -0.16379 -0.16434 -0.11752 -0.16648 D42 D43 D44 D45 D46 1 -0.16704 0.04378 0.14030 0.00624 0.10276 D47 D48 D49 D50 D51 1 0.00813 0.10465 0.03092 0.04143 0.02572 D52 D53 D54 D55 D56 1 0.00564 0.01614 0.00044 0.02530 0.03580 D57 D58 D59 D60 D61 1 0.02010 0.02052 -0.05372 0.06663 -0.00761 D62 D63 D64 D65 D66 1 0.05788 0.05368 0.00267 -0.00153 -0.08160 D67 D68 D69 D70 D71 1 -0.07892 0.00972 0.01240 -0.01332 -0.03530 D72 D73 D74 D75 D76 1 -0.03943 -0.02241 -0.04439 -0.04852 -0.02721 D77 D78 D79 D80 D81 1 -0.04919 -0.05332 -0.00800 -0.01038 0.00373 D82 1 0.00745 RFO step: Lambda0=7.234674508D-03 Lambda=-6.68244974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.149 Iteration 1 RMS(Cart)= 0.02307086 RMS(Int)= 0.00034548 Iteration 2 RMS(Cart)= 0.00040645 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96192 0.00063 0.00000 0.00239 0.00241 2.96432 R2 2.94098 0.00014 0.00000 -0.00663 -0.00660 2.93438 R3 2.04480 -0.00018 0.00000 0.00011 0.00011 2.04491 R4 2.04632 0.00000 0.00000 -0.00024 -0.00024 2.04608 R5 2.81984 0.00061 0.00000 0.00007 0.00007 2.81991 R6 2.03881 0.00005 0.00000 -0.00008 -0.00008 2.03873 R7 2.96482 0.00039 0.00000 -0.00056 -0.00059 2.96423 R8 2.96284 0.00037 0.00000 0.00017 0.00014 2.96298 R9 2.82339 -0.00038 0.00000 0.00004 0.00003 2.82343 R10 2.03862 -0.00001 0.00000 -0.00003 -0.00003 2.03859 R11 2.96468 0.00080 0.00000 -0.00015 -0.00015 2.96453 R12 2.04380 0.00007 0.00000 -0.00027 -0.00027 2.04353 R13 2.04710 -0.00028 0.00000 -0.00011 -0.00011 2.04699 R14 2.48998 -0.00003 0.00000 0.00002 0.00005 2.49003 R15 2.80268 0.00002 0.00000 0.00004 0.00004 2.80272 R16 2.80316 -0.00004 0.00000 -0.00008 -0.00007 2.80309 R17 2.04499 0.00000 0.00000 -0.00009 -0.00009 2.04490 R18 2.04574 0.00004 0.00000 0.00024 0.00024 2.04598 R19 2.93044 0.00016 0.00000 0.00597 0.00599 2.93643 R20 2.04303 0.00003 0.00000 0.00022 0.00022 2.04324 R21 2.04733 -0.00028 0.00000 -0.00016 -0.00016 2.04717 R22 2.64244 0.00007 0.00000 0.00013 0.00010 2.64254 R23 2.24569 0.00001 0.00000 0.00003 0.00003 2.24572 R24 2.64334 -0.00013 0.00000 -0.00021 -0.00024 2.64310 R25 2.24569 -0.00002 0.00000 -0.00002 -0.00002 2.24567 A1 1.86674 0.00044 0.00000 -0.00104 -0.00131 1.86544 A2 1.89146 -0.00001 0.00000 -0.00889 -0.00888 1.88258 A3 1.95531 -0.00016 0.00000 0.00958 0.00966 1.96497 A4 1.91624 -0.00023 0.00000 -0.00461 -0.00454 1.91169 A5 1.94138 0.00000 0.00000 0.00526 0.00526 1.94664 A6 1.89205 -0.00004 0.00000 -0.00088 -0.00088 1.89117 A7 1.77703 0.00006 0.00000 -0.00069 -0.00062 1.77641 A8 1.98092 -0.00003 0.00000 -0.00163 -0.00158 1.97935 A9 1.83432 0.00034 0.00000 0.01102 0.01094 1.84526 A10 1.97751 0.00023 0.00000 0.00480 0.00474 1.98225 A11 1.92217 -0.00046 0.00000 -0.00999 -0.01000 1.91217 A12 1.95891 -0.00013 0.00000 -0.00311 -0.00308 1.95583 A13 1.90326 0.00002 0.00000 0.01231 0.01223 1.91550 A14 1.95287 -0.00019 0.00000 0.00341 0.00347 1.95633 A15 1.85515 0.00039 0.00000 -0.01271 -0.01278 1.84237 A16 1.98709 -0.00020 0.00000 -0.00460 -0.00467 1.98242 A17 1.77419 0.00012 0.00000 -0.00176 -0.00163 1.77257 A18 1.97892 -0.00006 0.00000 0.00269 0.00271 1.98162 A19 1.92140 -0.00004 0.00000 -0.00557 -0.00583 1.91557 A20 1.94107 0.00015 0.00000 0.00669 0.00675 1.94783 A21 1.91095 -0.00006 0.00000 -0.00505 -0.00508 1.90586 A22 1.95280 -0.00003 0.00000 0.01218 0.01228 1.96507 A23 1.86186 -0.00005 0.00000 -0.00829 -0.00832 1.85354 A24 1.87311 0.00001 0.00000 -0.00082 -0.00080 1.87231 A25 2.02826 0.00017 0.00000 -0.00428 -0.00437 2.02390 A26 2.34220 -0.00013 0.00000 0.00578 0.00568 2.34788 A27 1.90822 -0.00002 0.00000 0.00037 0.00037 1.90859 A28 2.02255 0.00005 0.00000 0.00426 0.00414 2.02670 A29 2.34763 -0.00003 0.00000 -0.00604 -0.00617 2.34147 A30 1.90835 0.00000 0.00000 -0.00044 -0.00048 1.90787 A31 1.87689 0.00012 0.00000 0.00534 0.00535 1.88223 A32 1.97134 -0.00022 0.00000 -0.00529 -0.00521 1.96613 A33 1.86577 0.00029 0.00000 0.00034 0.00016 1.86594 A34 1.88893 -0.00005 0.00000 0.00145 0.00143 1.89036 A35 1.90854 0.00007 0.00000 0.00241 0.00250 1.91104 A36 1.95048 -0.00019 0.00000 -0.00371 -0.00373 1.94675 A37 1.91183 0.00014 0.00000 0.00425 0.00411 1.91594 A38 1.97474 -0.00032 0.00000 -0.00806 -0.00800 1.96674 A39 1.84370 0.00041 0.00000 0.00560 0.00557 1.84927 A40 1.95423 -0.00008 0.00000 -0.00553 -0.00549 1.94874 A41 1.89968 0.00006 0.00000 0.00512 0.00510 1.90478 A42 1.87468 -0.00017 0.00000 -0.00031 -0.00030 1.87438 A43 1.83824 -0.00001 0.00000 0.00024 0.00027 1.83851 A44 2.30113 0.00005 0.00000 -0.00011 -0.00012 2.30101 A45 2.14381 -0.00004 0.00000 -0.00013 -0.00014 2.14367 A46 1.83829 0.00003 0.00000 -0.00017 -0.00015 1.83814 A47 2.30143 -0.00004 0.00000 0.00011 0.00010 2.30153 A48 2.14347 0.00001 0.00000 0.00006 0.00005 2.14351 A49 1.93118 -0.00001 0.00000 -0.00004 -0.00005 1.93113 D1 -1.23785 0.00123 0.00000 -0.02013 -0.02017 -1.25803 D2 2.91397 0.00093 0.00000 -0.02464 -0.02468 2.88929 D3 0.76711 0.00088 0.00000 -0.02742 -0.02749 0.73962 D4 0.82709 0.00120 0.00000 -0.03080 -0.03080 0.79629 D5 -1.30427 0.00090 0.00000 -0.03530 -0.03531 -1.33959 D6 2.83205 0.00084 0.00000 -0.03808 -0.03812 2.79393 D7 2.91378 0.00104 0.00000 -0.03185 -0.03185 2.88194 D8 0.78242 0.00074 0.00000 -0.03635 -0.03636 0.74606 D9 -1.36444 0.00069 0.00000 -0.03913 -0.03917 -1.40361 D10 0.44812 -0.00150 0.00000 0.03421 0.03416 0.48227 D11 2.62268 -0.00146 0.00000 0.05062 0.05058 2.67326 D12 -1.59343 -0.00139 0.00000 0.05051 0.05049 -1.54294 D13 -1.60060 -0.00161 0.00000 0.04780 0.04777 -1.55283 D14 0.57396 -0.00157 0.00000 0.06420 0.06420 0.63816 D15 2.64104 -0.00150 0.00000 0.06409 0.06411 2.70514 D16 2.58838 -0.00141 0.00000 0.04856 0.04850 2.63688 D17 -1.52025 -0.00137 0.00000 0.06496 0.06493 -1.45532 D18 0.54683 -0.00130 0.00000 0.06486 0.06484 0.61167 D19 0.96913 -0.00001 0.00000 -0.00600 -0.00609 0.96304 D20 -2.05753 -0.00031 0.00000 -0.02976 -0.02986 -2.08740 D21 3.10284 0.00011 0.00000 -0.00591 -0.00592 3.09691 D22 0.07617 -0.00018 0.00000 -0.02967 -0.02970 0.04648 D23 -0.97008 -0.00025 0.00000 -0.01443 -0.01444 -0.98452 D24 2.28644 -0.00055 0.00000 -0.03820 -0.03821 2.24823 D25 -1.35010 0.00106 0.00000 0.02557 0.02563 -1.32447 D26 2.73937 0.00129 0.00000 0.03554 0.03557 2.77494 D27 0.69333 0.00142 0.00000 0.03672 0.03675 0.73008 D28 0.55150 0.00110 0.00000 0.02598 0.02598 0.57748 D29 -1.64222 0.00133 0.00000 0.03594 0.03592 -1.60630 D30 2.59493 0.00145 0.00000 0.03712 0.03710 2.63203 D31 2.77216 0.00094 0.00000 0.02203 0.02206 2.79421 D32 0.57843 0.00118 0.00000 0.03200 0.03200 0.61043 D33 -1.46760 0.00130 0.00000 0.03318 0.03318 -1.43442 D34 0.60124 0.00129 0.00000 -0.03476 -0.03476 0.56648 D35 -1.56656 0.00114 0.00000 -0.04802 -0.04805 -1.61461 D36 2.67314 0.00117 0.00000 -0.04863 -0.04864 2.62449 D37 2.81526 0.00090 0.00000 -0.02889 -0.02886 2.78640 D38 0.64747 0.00076 0.00000 -0.04215 -0.04215 0.60532 D39 -1.39603 0.00079 0.00000 -0.04276 -0.04274 -1.43877 D40 -1.29904 0.00097 0.00000 -0.03210 -0.03206 -1.33111 D41 2.81635 0.00082 0.00000 -0.04537 -0.04535 2.77100 D42 0.77285 0.00085 0.00000 -0.04597 -0.04594 0.72691 D43 -0.99235 -0.00022 0.00000 0.01415 0.01420 -0.97815 D44 2.26621 -0.00064 0.00000 0.04200 0.04200 2.30822 D45 3.09647 0.00017 0.00000 0.00331 0.00334 3.09981 D46 0.07185 -0.00025 0.00000 0.03115 0.03114 0.10299 D47 0.96203 0.00028 0.00000 0.00360 0.00355 0.96558 D48 -2.06259 -0.00015 0.00000 0.03145 0.03135 -2.03123 D49 2.77144 0.00127 0.00000 0.02694 0.02688 2.79832 D50 -1.42880 0.00115 0.00000 0.02910 0.02905 -1.39974 D51 0.72353 0.00098 0.00000 0.02126 0.02116 0.74469 D52 0.78096 0.00106 0.00000 0.01864 0.01863 0.79959 D53 2.86391 0.00095 0.00000 0.02080 0.02080 2.88471 D54 -1.26694 0.00077 0.00000 0.01296 0.01291 -1.25404 D55 -1.35909 0.00127 0.00000 0.02392 0.02390 -1.33519 D56 0.72386 0.00115 0.00000 0.02608 0.02608 0.74994 D57 2.87619 0.00097 0.00000 0.01824 0.01818 2.89437 D58 0.14466 -0.00049 0.00000 0.00189 0.00200 0.14666 D59 -3.08525 -0.00018 0.00000 -0.01960 -0.01958 -3.10483 D60 -3.08417 -0.00028 0.00000 0.02038 0.02040 -3.06377 D61 -0.03090 0.00004 0.00000 -0.00112 -0.00118 -0.03208 D62 3.05704 0.00027 0.00000 0.02207 0.02218 3.07923 D63 -0.08661 0.00023 0.00000 0.02080 0.02085 -0.06576 D64 0.02470 -0.00002 0.00000 -0.00027 -0.00021 0.02449 D65 -3.11896 -0.00006 0.00000 -0.00153 -0.00154 -3.12050 D66 3.05567 0.00036 0.00000 -0.02419 -0.02404 3.03162 D67 -0.08795 0.00032 0.00000 -0.02317 -0.02310 -0.11105 D68 0.02559 -0.00004 0.00000 0.00209 0.00214 0.02773 D69 -3.11803 -0.00009 0.00000 0.00311 0.00309 -3.11495 D70 0.49826 -0.00154 0.00000 -0.02254 -0.02259 0.47567 D71 2.70370 -0.00191 0.00000 -0.03391 -0.03393 2.66977 D72 -1.50963 -0.00213 0.00000 -0.03435 -0.03437 -1.54400 D73 -1.52869 -0.00187 0.00000 -0.03024 -0.03027 -1.55895 D74 0.67675 -0.00224 0.00000 -0.04161 -0.04160 0.63514 D75 2.74660 -0.00246 0.00000 -0.04205 -0.04204 2.70456 D76 2.66346 -0.00173 0.00000 -0.03129 -0.03134 2.63212 D77 -1.41429 -0.00210 0.00000 -0.04266 -0.04268 -1.45697 D78 0.65557 -0.00232 0.00000 -0.04310 -0.04312 0.61245 D79 -0.00939 0.00003 0.00000 -0.00228 -0.00229 -0.01169 D80 3.13400 0.00007 0.00000 -0.00319 -0.00313 3.13087 D81 -0.00792 -0.00001 0.00000 0.00165 0.00163 -0.00630 D82 3.13550 0.00003 0.00000 0.00277 0.00281 3.13830 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.119519 0.001800 NO RMS Displacement 0.023058 0.001200 NO Predicted change in Energy= 3.179438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022860 -0.183551 0.027897 2 6 0 0.008641 0.023623 1.582490 3 6 0 2.457564 -0.021342 0.608072 4 6 0 1.380617 0.209350 -0.507906 5 1 0 -0.202317 -1.233377 -0.163514 6 1 0 -0.806224 0.389344 -0.452159 7 1 0 1.616091 -0.310756 -1.426300 8 1 0 1.394306 1.270213 -0.726420 9 6 0 0.872476 -1.110406 2.023535 10 6 0 2.061207 -1.183186 1.459739 11 1 0 3.452839 -0.104702 0.200353 12 1 0 -0.970673 0.021446 2.035105 13 6 0 2.288821 1.174478 1.609349 14 1 0 2.744728 0.887900 2.547962 15 1 0 2.768101 2.080693 1.261104 16 6 0 0.762362 1.379397 1.815518 17 1 0 0.545212 1.816784 2.780202 18 1 0 0.390255 2.060675 1.059895 19 6 0 2.770477 -2.384517 1.963729 20 6 0 0.678134 -2.280748 2.913606 21 8 0 1.870118 -3.008059 2.833213 22 8 0 3.856405 -2.814327 1.743996 23 8 0 -0.238398 -2.619178 3.590091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568652 0.000000 3 C 2.552532 2.636046 0.000000 4 C 1.552806 2.507303 1.567942 0.000000 5 H 1.082117 2.161731 3.023134 2.169274 0.000000 6 H 1.082739 2.222061 3.456164 2.194944 1.755347 7 H 2.194774 3.427612 2.220475 1.081391 2.398430 8 H 2.165822 2.967342 2.139977 1.083220 3.022256 9 C 2.375554 1.492231 2.387907 2.899683 2.439976 10 C 2.718966 2.384216 1.494094 2.504793 2.785859 11 H 3.480868 3.713391 1.078775 2.212321 3.842717 12 H 2.229183 1.078851 3.713632 3.468541 2.645540 13 C 3.112732 2.554293 1.568762 2.497814 3.891861 14 H 3.893363 3.027423 2.161564 3.414609 4.531776 15 H 3.799614 3.456798 2.222934 2.925138 4.672899 16 C 2.500993 1.568605 2.508726 2.673864 3.416688 17 H 3.449525 2.222128 3.428403 3.754117 4.304387 18 H 2.504442 2.137362 2.968620 2.620347 3.563516 19 C 4.049003 3.684049 2.742320 3.843025 3.832465 20 C 3.635511 2.744124 3.686024 4.289617 3.367617 21 O 4.408062 3.771008 3.770520 4.664162 4.052759 22 O 4.991460 4.783862 3.323830 4.510345 4.755126 23 O 4.320643 3.328045 4.786376 5.235968 4.001412 6 7 8 9 10 6 H 0.000000 7 H 2.703091 0.000000 8 H 2.386102 1.743125 0.000000 9 C 3.346094 3.618532 3.674494 0.000000 10 C 3.788188 3.047702 3.353090 1.317667 0.000000 11 H 4.336989 2.462134 2.643267 3.315676 2.164676 12 H 2.519698 4.333940 3.844290 2.162965 3.312775 13 C 3.800731 3.445816 2.503025 2.719978 2.373346 14 H 4.675313 4.301785 3.562496 2.788114 2.437381 15 H 4.309494 3.777340 2.548420 3.789170 3.345454 16 C 2.929680 3.754312 2.621587 2.500903 2.894893 17 H 3.783137 4.834032 3.649122 3.041067 3.611327 18 H 2.551708 3.647948 2.196330 3.349163 3.670775 19 C 5.130654 4.138284 4.742130 2.286776 1.483329 20 C 4.545447 4.857512 5.135368 1.483136 2.287195 21 O 5.431283 5.048111 5.585785 2.291715 2.291966 22 O 6.068503 4.619270 5.371066 3.447510 2.442163 23 O 5.070840 5.825129 6.035341 2.442238 3.447993 11 12 13 14 15 11 H 0.000000 12 H 4.790583 0.000000 13 C 2.230809 3.483540 0.000000 14 H 2.645363 3.849411 1.082115 0.000000 15 H 2.523888 4.337973 1.082686 1.754794 0.000000 16 C 3.471307 2.212613 1.553891 2.169751 2.195947 17 H 4.336130 2.465018 2.196276 2.398881 2.705280 18 H 3.847998 2.638487 2.166056 3.022133 2.386428 19 C 2.961870 4.448590 3.608882 3.324260 4.520154 20 C 4.449259 2.964865 4.029142 3.800636 5.110860 21 O 4.226871 4.229063 4.377988 4.003100 5.401231 22 O 3.144482 5.605982 4.287892 3.948250 5.037739 23 O 5.606972 3.150730 4.970111 4.720664 6.045825 16 17 18 19 20 16 C 0.000000 17 H 1.081238 0.000000 18 H 1.083314 1.744406 0.000000 19 C 4.268670 4.823833 5.122705 0.000000 20 C 3.822244 4.101857 4.729383 2.300202 0.000000 21 O 4.638168 5.003729 5.570163 1.398374 1.398668 22 O 5.212058 5.786615 6.020618 1.188386 3.428426 23 O 4.487675 4.576868 5.357062 3.428329 1.188359 21 22 23 21 O 0.000000 22 O 2.273601 0.000000 23 O 2.273749 4.495950 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 -1.681640 -0.750584 -1.357006 2 6 0 -1.087566 -1.318162 -0.020742 3 6 0 -1.088662 1.317622 0.016428 4 6 0 -2.027771 0.740990 -1.098925 5 1 0 -0.913782 -0.817616 -2.116532 6 1 0 -2.546611 -1.306285 -1.696630 7 1 0 -1.994283 1.321038 -2.010971 8 1 0 -3.036508 0.810493 -0.710358 9 6 0 0.250665 -0.659314 0.021806 10 6 0 0.248859 0.655938 -0.057912 11 1 0 -1.039424 2.394906 -0.011683 12 1 0 -1.038983 -2.395654 0.003138 13 6 0 -1.644980 0.750971 1.369363 14 1 0 -0.857124 0.822368 2.107712 15 1 0 -2.502152 1.304084 1.732033 16 6 0 -1.992379 -0.743679 1.124598 17 1 0 -1.929336 -1.322351 2.035774 18 1 0 -3.011362 -0.817025 0.764233 19 6 0 1.647618 1.149616 -0.053279 20 6 0 1.650620 -1.148650 0.041037 21 8 0 2.444799 0.001889 -0.001537 22 8 0 2.100758 2.247760 -0.084972 23 8 0 2.107066 -2.244956 0.085394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891727 0.7952828 0.6090679 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5067150318 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.702854277 A.U. after 16 cycles Convg = 0.7058D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001652831 -0.001595081 0.000723239 2 6 -0.000215530 -0.000583212 -0.000898030 3 6 -0.001206046 0.000157287 0.000792540 4 6 0.000824891 0.001111178 -0.000640929 5 1 -0.002890848 0.001135037 -0.002731858 6 1 0.001170357 0.003131744 0.001861724 7 1 0.000371848 -0.003644613 0.002090393 8 1 0.000354893 -0.001066021 -0.003882352 9 6 0.000598184 -0.000040489 0.000133966 10 6 0.000870415 0.000562314 0.000895498 11 1 0.000662897 0.000693373 0.001446858 12 1 -0.000551943 -0.000900770 -0.001091905 13 6 -0.000991103 -0.001902085 0.002028014 14 1 0.001957778 0.003745006 0.000148407 15 1 -0.001765082 -0.000412186 -0.003519858 16 6 -0.001048741 0.000671471 -0.001874319 17 1 0.001030760 -0.003640698 0.001927216 18 1 -0.000522774 0.002974442 0.003313211 19 6 -0.000298682 -0.000536189 -0.001036863 20 6 0.000079433 0.000088016 0.000231788 21 8 -0.000128262 -0.000012657 -0.000001292 22 8 0.000064588 0.000070278 0.000131901 23 8 -0.000019864 -0.000006145 -0.000047352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882352 RMS 0.001578410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002215514 RMS 0.000830096 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 10 11 12 13 14 15 Eigenvalues --- 0.00522 0.00624 0.00640 0.01514 0.01519 Eigenvalues --- 0.02159 0.02356 0.02399 0.03149 0.03252 Eigenvalues --- 0.04584 0.04657 0.04672 0.04772 0.04897 Eigenvalues --- 0.05012 0.05020 0.05604 0.05837 0.06956 Eigenvalues --- 0.07753 0.07764 0.08278 0.08287 0.09005 Eigenvalues --- 0.09030 0.09470 0.09764 0.11180 0.11284 Eigenvalues --- 0.11531 0.12316 0.14662 0.15924 0.21533 Eigenvalues --- 0.22171 0.23112 0.23509 0.23920 0.24504 Eigenvalues --- 0.25587 0.26327 0.27528 0.27771 0.28513 Eigenvalues --- 0.30016 0.33824 0.35194 0.36442 0.36806 Eigenvalues --- 0.36968 0.37119 0.37371 0.37685 0.37781 Eigenvalues --- 0.37816 0.38062 0.38084 0.38309 0.38531 Eigenvalues --- 0.59399 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00113 0.01809 -0.00047 0.00034 0.00375 R6 R7 R8 R9 R10 1 -0.00016 0.00191 0.00162 -0.00285 0.00001 R11 R12 R13 R14 R15 1 0.00326 0.00038 -0.00006 -0.00039 0.00040 R16 R17 R18 R19 R20 1 -0.00074 0.00043 -0.00052 -0.01910 -0.00030 R21 R22 R23 R24 R25 1 -0.00027 -0.00006 -0.00010 0.00065 0.00011 A1 A2 A3 A4 A5 1 0.00289 0.01983 -0.02058 0.00930 -0.01313 A6 A7 A8 A9 A10 1 0.00342 -0.00441 0.00965 -0.03912 -0.01301 A11 A12 A13 A14 A15 1 0.03392 0.01075 -0.03482 -0.01130 0.04173 A16 A17 A18 A19 A20 1 0.01436 -0.00072 -0.00726 0.01510 -0.01490 A21 A22 A23 A24 A25 1 0.01162 -0.02861 0.01527 0.00393 0.01378 A26 A27 A28 A29 A30 1 -0.01964 -0.00298 -0.01328 0.02371 0.00343 A31 A32 A33 A34 A35 1 -0.02145 0.02414 -0.00603 -0.00366 -0.01091 A36 A37 A38 A39 A40 1 0.01589 -0.01472 0.02794 -0.01409 0.01676 A41 A42 A43 A44 A45 1 -0.01292 -0.00566 -0.00171 0.00120 0.00050 A46 A47 A48 A49 D1 1 0.00116 -0.00083 -0.00031 0.00014 0.05059 D2 D3 D4 D5 D6 1 0.06412 0.07210 0.07312 0.08665 0.09463 D7 D8 D9 D10 D11 1 0.07799 0.09152 0.09950 -0.08638 -0.12305 D12 D13 D14 D15 D16 1 -0.11986 -0.11618 -0.15284 -0.14966 -0.11822 D17 D18 D19 D20 D21 1 -0.15489 -0.15170 0.01497 0.15720 0.01700 D22 D23 D24 D25 D26 1 0.15923 0.04854 0.19078 -0.09628 -0.12746 D27 D28 D29 D30 D31 1 -0.12690 -0.10555 -0.13673 -0.13617 -0.08829 D32 D33 D34 D35 D36 1 -0.11947 -0.11891 0.09530 0.12417 0.12544 D37 D38 D39 D40 D41 1 0.07844 0.10730 0.10858 0.09085 0.11971 D42 D43 D44 D45 D46 1 0.12098 -0.04676 -0.18611 -0.01463 -0.15398 D47 D48 D49 D50 D51 1 -0.01283 -0.15218 -0.11145 -0.11556 -0.08457 D52 D53 D54 D55 D56 1 -0.08768 -0.09179 -0.06079 -0.10079 -0.10490 D57 D58 D59 D60 D61 1 -0.07390 0.00088 0.10875 -0.10767 0.00020 D62 D63 D64 D65 D66 1 -0.12792 -0.12134 0.00690 0.01347 0.12413 D67 D68 D69 D70 D71 1 0.11849 -0.00724 -0.01289 0.10021 0.13771 D72 D73 D74 D75 D76 1 0.13266 0.13447 0.17197 0.16692 0.13613 D77 D78 D79 D80 D81 1 0.17363 0.16859 0.01186 0.01687 -0.01173 D82 1 -0.01756 RFO step: Lambda0=5.231351897D-03 Lambda=-7.40443002D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.02448488 RMS(Int)= 0.00034580 Iteration 2 RMS(Cart)= 0.00044212 RMS(Int)= 0.00008568 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96432 0.00060 0.00000 -0.00046 -0.00048 2.96384 R2 2.93438 0.00020 0.00000 0.00551 0.00551 2.93988 R3 2.04491 -0.00014 0.00000 -0.00014 -0.00014 2.04477 R4 2.04608 -0.00002 0.00000 0.00011 0.00011 2.04618 R5 2.81991 0.00046 0.00000 0.00110 0.00112 2.82102 R6 2.03873 0.00004 0.00000 -0.00004 -0.00004 2.03869 R7 2.96423 0.00049 0.00000 0.00050 0.00048 2.96471 R8 2.96298 0.00045 0.00000 0.00042 0.00039 2.96337 R9 2.82343 -0.00020 0.00000 -0.00090 -0.00088 2.82255 R10 2.03859 0.00001 0.00000 0.00001 0.00001 2.03860 R11 2.96453 0.00081 0.00000 0.00087 0.00084 2.96537 R12 2.04353 0.00006 0.00000 0.00011 0.00011 2.04365 R13 2.04699 -0.00026 0.00000 -0.00001 -0.00001 2.04698 R14 2.49003 0.00001 0.00000 -0.00013 0.00004 2.49007 R15 2.80272 0.00001 0.00000 0.00013 0.00016 2.80288 R16 2.80309 -0.00003 0.00000 -0.00022 -0.00019 2.80290 R17 2.04490 -0.00004 0.00000 0.00013 0.00013 2.04503 R18 2.04598 0.00001 0.00000 -0.00015 -0.00015 2.04583 R19 2.93643 0.00009 0.00000 -0.00568 -0.00568 2.93075 R20 2.04324 0.00004 0.00000 -0.00009 -0.00009 2.04316 R21 2.04717 -0.00026 0.00000 -0.00007 -0.00007 2.04710 R22 2.64254 0.00007 0.00000 -0.00002 -0.00011 2.64244 R23 2.24572 0.00001 0.00000 -0.00003 -0.00003 2.24569 R24 2.64310 -0.00007 0.00000 0.00019 0.00010 2.64320 R25 2.24567 -0.00001 0.00000 0.00003 0.00003 2.24570 A1 1.86544 0.00039 0.00000 0.00106 0.00084 1.86628 A2 1.88258 0.00009 0.00000 0.00606 0.00608 1.88867 A3 1.96497 -0.00024 0.00000 -0.00642 -0.00634 1.95863 A4 1.91169 -0.00012 0.00000 0.00287 0.00296 1.91465 A5 1.94664 -0.00005 0.00000 -0.00405 -0.00406 1.94258 A6 1.89117 -0.00006 0.00000 0.00102 0.00100 1.89216 A7 1.77641 0.00002 0.00000 -0.00112 -0.00098 1.77543 A8 1.97935 -0.00007 0.00000 0.00278 0.00280 1.98215 A9 1.84526 0.00040 0.00000 -0.01169 -0.01176 1.83350 A10 1.98225 0.00017 0.00000 -0.00393 -0.00401 1.97825 A11 1.91217 -0.00038 0.00000 0.01011 0.01004 1.92221 A12 1.95583 -0.00012 0.00000 0.00321 0.00325 1.95908 A13 1.91550 -0.00019 0.00000 -0.01055 -0.01060 1.90490 A14 1.95633 -0.00016 0.00000 -0.00341 -0.00338 1.95295 A15 1.84237 0.00046 0.00000 0.01257 0.01249 1.85485 A16 1.98242 -0.00009 0.00000 0.00428 0.00420 1.98662 A17 1.77257 0.00013 0.00000 0.00004 0.00017 1.77274 A18 1.98162 -0.00009 0.00000 -0.00231 -0.00227 1.97935 A19 1.91557 0.00007 0.00000 0.00463 0.00448 1.92004 A20 1.94783 0.00008 0.00000 -0.00458 -0.00453 1.94329 A21 1.90586 -0.00006 0.00000 0.00354 0.00353 1.90939 A22 1.96507 -0.00017 0.00000 -0.00875 -0.00869 1.95638 A23 1.85354 0.00008 0.00000 0.00467 0.00465 1.85819 A24 1.87231 0.00000 0.00000 0.00124 0.00124 1.87354 A25 2.02390 0.00019 0.00000 0.00417 0.00403 2.02793 A26 2.34788 -0.00018 0.00000 -0.00592 -0.00633 2.34155 A27 1.90859 0.00000 0.00000 -0.00089 -0.00097 1.90762 A28 2.02670 0.00004 0.00000 -0.00397 -0.00410 2.02260 A29 2.34147 0.00001 0.00000 0.00714 0.00672 2.34819 A30 1.90787 0.00000 0.00000 0.00103 0.00096 1.90883 A31 1.88223 0.00011 0.00000 -0.00633 -0.00631 1.87592 A32 1.96613 -0.00021 0.00000 0.00699 0.00708 1.97321 A33 1.86594 0.00031 0.00000 -0.00161 -0.00185 1.86408 A34 1.89036 -0.00007 0.00000 -0.00110 -0.00111 1.88925 A35 1.91104 0.00002 0.00000 -0.00320 -0.00311 1.90792 A36 1.94675 -0.00015 0.00000 0.00465 0.00466 1.95141 A37 1.91594 0.00011 0.00000 -0.00433 -0.00449 1.91145 A38 1.96674 -0.00026 0.00000 0.00820 0.00828 1.97502 A39 1.84927 0.00032 0.00000 -0.00412 -0.00414 1.84513 A40 1.94874 -0.00002 0.00000 0.00492 0.00496 1.95370 A41 1.90478 -0.00002 0.00000 -0.00382 -0.00382 1.90096 A42 1.87438 -0.00011 0.00000 -0.00164 -0.00164 1.87274 A43 1.83851 -0.00002 0.00000 -0.00051 -0.00043 1.83808 A44 2.30101 0.00003 0.00000 0.00036 0.00032 2.30133 A45 2.14367 -0.00001 0.00000 0.00015 0.00011 2.14377 A46 1.83814 0.00000 0.00000 0.00035 0.00043 1.83857 A47 2.30153 -0.00002 0.00000 -0.00025 -0.00029 2.30124 A48 2.14351 0.00002 0.00000 -0.00009 -0.00013 2.14338 A49 1.93113 0.00001 0.00000 0.00004 0.00001 1.93114 D1 -1.25803 0.00118 0.00000 0.01589 0.01582 -1.24220 D2 2.88929 0.00100 0.00000 0.01991 0.01983 2.90912 D3 0.73962 0.00092 0.00000 0.02237 0.02227 0.76188 D4 0.79629 0.00129 0.00000 0.02290 0.02288 0.81916 D5 -1.33959 0.00111 0.00000 0.02692 0.02689 -1.31270 D6 2.79393 0.00102 0.00000 0.02938 0.02932 2.82325 D7 2.88194 0.00113 0.00000 0.02427 0.02427 2.90621 D8 0.74606 0.00095 0.00000 0.02829 0.02828 0.77434 D9 -1.40361 0.00086 0.00000 0.03075 0.03072 -1.37289 D10 0.48227 -0.00161 0.00000 -0.02696 -0.02700 0.45527 D11 2.67326 -0.00172 0.00000 -0.03819 -0.03821 2.63505 D12 -1.54294 -0.00171 0.00000 -0.03720 -0.03720 -1.58014 D13 -1.55283 -0.00186 0.00000 -0.03618 -0.03620 -1.58903 D14 0.63816 -0.00197 0.00000 -0.04741 -0.04741 0.59075 D15 2.70514 -0.00196 0.00000 -0.04641 -0.04640 2.65874 D16 2.63688 -0.00167 0.00000 -0.03676 -0.03681 2.60007 D17 -1.45532 -0.00178 0.00000 -0.04799 -0.04802 -1.50334 D18 0.61167 -0.00177 0.00000 -0.04699 -0.04701 0.56466 D19 0.96304 0.00015 0.00000 0.00460 0.00451 0.96754 D20 -2.08740 -0.00007 0.00000 0.04712 0.04697 -2.04043 D21 3.09691 0.00016 0.00000 0.00518 0.00518 3.10209 D22 0.04648 -0.00006 0.00000 0.04770 0.04764 0.09412 D23 -0.98452 -0.00017 0.00000 0.01455 0.01452 -0.97000 D24 2.24823 -0.00039 0.00000 0.05706 0.05699 2.30522 D25 -1.32447 0.00098 0.00000 -0.02837 -0.02836 -1.35282 D26 2.77494 0.00111 0.00000 -0.03751 -0.03751 2.73743 D27 0.73008 0.00119 0.00000 -0.03739 -0.03739 0.69269 D28 0.57748 0.00103 0.00000 -0.03092 -0.03090 0.54658 D29 -1.60630 0.00116 0.00000 -0.04007 -0.04006 -1.64636 D30 2.63203 0.00124 0.00000 -0.03994 -0.03994 2.59209 D31 2.79421 0.00086 0.00000 -0.02585 -0.02584 2.76837 D32 0.61043 0.00100 0.00000 -0.03499 -0.03500 0.57543 D33 -1.43442 0.00108 0.00000 -0.03487 -0.03488 -1.46930 D34 0.56648 0.00142 0.00000 0.02941 0.02943 0.59591 D35 -1.61461 0.00138 0.00000 0.03826 0.03827 -1.57634 D36 2.62449 0.00142 0.00000 0.03861 0.03861 2.66311 D37 2.78640 0.00102 0.00000 0.02422 0.02423 2.81063 D38 0.60532 0.00098 0.00000 0.03307 0.03307 0.63839 D39 -1.43877 0.00103 0.00000 0.03342 0.03341 -1.40536 D40 -1.33111 0.00113 0.00000 0.02780 0.02783 -1.30328 D41 2.77100 0.00109 0.00000 0.03666 0.03667 2.80766 D42 0.72691 0.00114 0.00000 0.03700 0.03701 0.76392 D43 -0.97815 -0.00030 0.00000 -0.01410 -0.01413 -0.99228 D44 2.30822 -0.00084 0.00000 -0.05628 -0.05636 2.25186 D45 3.09981 0.00014 0.00000 -0.00433 -0.00433 3.09548 D46 0.10299 -0.00040 0.00000 -0.04651 -0.04656 0.05643 D47 0.96558 0.00021 0.00000 -0.00378 -0.00388 0.96170 D48 -2.03123 -0.00033 0.00000 -0.04596 -0.04611 -2.07735 D49 2.79832 0.00107 0.00000 -0.03248 -0.03253 2.76579 D50 -1.39974 0.00093 0.00000 -0.03379 -0.03382 -1.43357 D51 0.74469 0.00082 0.00000 -0.02465 -0.02475 0.71994 D52 0.79959 0.00106 0.00000 -0.02535 -0.02537 0.77422 D53 2.88471 0.00092 0.00000 -0.02667 -0.02666 2.85805 D54 -1.25404 0.00082 0.00000 -0.01753 -0.01759 -1.27163 D55 -1.33519 0.00113 0.00000 -0.02935 -0.02938 -1.36456 D56 0.74994 0.00099 0.00000 -0.03066 -0.03067 0.71926 D57 2.89437 0.00089 0.00000 -0.02152 -0.02159 2.87278 D58 0.14666 -0.00049 0.00000 -0.00005 0.00013 0.14679 D59 -3.10483 -0.00008 0.00000 0.03260 0.03261 -3.07222 D60 -3.06377 -0.00034 0.00000 -0.03250 -0.03247 -3.09624 D61 -0.03208 0.00007 0.00000 0.00015 0.00002 -0.03206 D62 3.07923 0.00017 0.00000 -0.03829 -0.03803 3.04119 D63 -0.06576 0.00015 0.00000 -0.03631 -0.03619 -0.10195 D64 0.02449 -0.00005 0.00000 0.00201 0.00211 0.02660 D65 -3.12050 -0.00006 0.00000 0.00399 0.00395 -3.11655 D66 3.03162 0.00045 0.00000 0.03752 0.03778 3.06940 D67 -0.11105 0.00042 0.00000 0.03583 0.03594 -0.07511 D68 0.02773 -0.00007 0.00000 -0.00225 -0.00214 0.02558 D69 -3.11495 -0.00010 0.00000 -0.00394 -0.00398 -3.11892 D70 0.47567 -0.00147 0.00000 0.02904 0.02900 0.50467 D71 2.66977 -0.00175 0.00000 0.04004 0.04002 2.70979 D72 -1.54400 -0.00191 0.00000 0.03857 0.03856 -1.50544 D73 -1.55895 -0.00178 0.00000 0.03905 0.03902 -1.51993 D74 0.63514 -0.00206 0.00000 0.05005 0.05005 0.68519 D75 2.70456 -0.00222 0.00000 0.04858 0.04859 2.75315 D76 2.63212 -0.00162 0.00000 0.03957 0.03951 2.67164 D77 -1.45697 -0.00189 0.00000 0.05057 0.05054 -1.40643 D78 0.61245 -0.00205 0.00000 0.04910 0.04908 0.66153 D79 -0.01169 0.00004 0.00000 0.00360 0.00356 -0.00813 D80 3.13087 0.00006 0.00000 0.00509 0.00518 3.13605 D81 -0.00630 0.00000 0.00000 -0.00351 -0.00355 -0.00984 D82 3.13830 0.00001 0.00000 -0.00526 -0.00518 3.13313 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.106290 0.001800 NO RMS Displacement 0.024481 0.001200 NO Predicted change in Energy= 2.123783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025006 -0.184114 0.046400 2 6 0 0.015246 0.029797 1.599620 3 6 0 2.462525 -0.007279 0.620754 4 6 0 1.382867 0.190743 -0.499163 5 1 0 -0.224080 -1.230164 -0.145868 6 1 0 -0.800226 0.404412 -0.428062 7 1 0 1.619116 -0.367002 -1.395067 8 1 0 1.399678 1.242098 -0.759409 9 6 0 0.887174 -1.099501 2.038876 10 6 0 2.075517 -1.170526 1.473986 11 1 0 3.458110 -0.079099 0.211580 12 1 0 -0.959650 0.021886 2.061561 13 6 0 2.284069 1.189280 1.620159 14 1 0 2.720983 0.892014 2.564543 15 1 0 2.776054 2.095084 1.289245 16 6 0 0.758069 1.396524 1.803539 17 1 0 0.525267 1.870405 2.747052 18 1 0 0.395167 2.047879 1.017709 19 6 0 2.771746 -2.392615 1.944877 20 6 0 0.680082 -2.291730 2.896576 21 8 0 1.865205 -3.028198 2.798993 22 8 0 3.851725 -2.829858 1.711025 23 8 0 -0.241753 -2.640282 3.560630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568397 0.000000 3 C 2.559095 2.636044 0.000000 4 C 1.555720 2.510215 1.568148 0.000000 5 H 1.082044 2.165989 3.049756 2.173953 0.000000 6 H 1.082794 2.217392 3.451819 2.194677 1.755966 7 H 2.194177 3.420234 2.214560 1.081452 2.388078 8 H 2.170975 2.991880 2.143697 1.083217 3.020778 9 C 2.374861 1.492822 2.384481 2.889997 2.454601 10 C 2.724557 2.387735 1.493627 2.495222 2.813474 11 H 3.488611 3.713735 1.078782 2.210113 3.874434 12 H 2.230890 1.078830 3.713228 3.474652 2.642241 13 C 3.113640 2.548015 1.569207 2.510133 3.906837 14 H 3.878086 2.999251 2.157276 3.415937 4.530272 15 H 3.819076 3.461763 2.228252 2.960724 4.702939 16 C 2.489811 1.568858 2.504958 2.673334 3.415304 17 H 3.437640 2.228129 3.435084 3.754284 4.306279 18 H 2.470178 2.134390 2.941975 2.593339 3.533121 19 C 4.037761 3.685861 2.745678 3.817860 3.833730 20 C 3.614235 2.741093 3.684452 4.264695 3.346775 21 O 4.386169 3.769904 3.771932 4.633795 4.033639 22 O 4.979958 4.786293 3.329492 4.483772 4.755971 23 O 4.292965 3.322789 4.784213 5.209223 3.965712 6 7 8 9 10 6 H 0.000000 7 H 2.717241 0.000000 8 H 2.377201 1.743966 0.000000 9 C 3.345872 3.586678 3.684582 0.000000 10 C 3.790530 3.014202 3.356422 1.317690 0.000000 11 H 4.333169 2.458882 2.631639 3.315108 2.167128 12 H 2.523879 4.330075 3.874689 2.160737 3.313508 13 C 3.784720 3.457711 2.539150 2.713882 2.373509 14 H 4.646758 4.298574 3.594032 2.757773 2.420746 15 H 4.312458 3.821767 2.611318 3.786184 3.345010 16 C 2.897001 3.752667 2.646547 2.510417 2.904139 17 H 3.739976 4.833182 3.668055 3.074546 3.642970 18 H 2.494034 3.626457 2.194646 3.345274 3.659221 19 C 5.119882 4.072701 4.733590 2.287486 1.483232 20 C 4.529207 4.796307 5.135366 1.483222 2.286504 21 O 5.413060 4.973194 5.578025 2.292203 2.291467 22 O 6.056141 4.549506 5.356902 3.448215 2.442229 23 O 5.048933 5.761039 6.035719 2.442175 3.447319 11 12 13 14 15 11 H 0.000000 12 H 4.790536 0.000000 13 C 2.229631 3.475537 0.000000 14 H 2.650066 3.815387 1.082184 0.000000 15 H 2.520642 4.341671 1.082606 1.754080 0.000000 16 C 3.464393 2.215122 1.550888 2.164876 2.196531 17 H 4.339441 2.468177 2.197089 2.410753 2.691045 18 H 3.815167 2.651378 2.160576 3.022936 2.396786 19 C 2.971157 4.445982 3.629497 3.342955 4.535341 20 C 4.452233 2.956145 4.039733 3.796281 5.120620 21 O 4.234293 4.222159 4.399116 4.019376 5.418210 22 O 3.157521 5.603985 4.315005 3.982386 5.058658 23 O 5.609348 3.138427 4.981039 4.716685 6.057231 16 17 18 19 20 16 C 0.000000 17 H 1.081192 0.000000 18 H 1.083277 1.743287 0.000000 19 C 4.293303 4.885027 5.121109 0.000000 20 C 3.847601 4.167696 4.737460 2.300210 0.000000 21 O 4.668495 5.078823 5.576786 1.398318 1.398722 22 O 5.238470 5.850739 6.018371 1.188370 3.428473 23 O 4.514734 4.647207 5.371310 3.428290 1.188376 21 22 23 21 O 0.000000 22 O 2.273604 0.000000 23 O 2.273729 4.495947 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 -1.656965 0.752030 1.363639 2 6 0 -1.091136 1.314588 0.013367 3 6 0 -1.085614 -1.321192 -0.023544 4 6 0 -1.985966 -0.749859 1.126253 5 1 0 -0.885579 0.841813 2.117111 6 1 0 -2.529544 1.297334 1.700824 7 1 0 -1.892138 -1.322360 2.038929 8 1 0 -3.011104 -0.844759 0.789437 9 6 0 0.246924 0.655989 -0.052676 10 6 0 0.252366 -0.659262 0.027257 11 1 0 -1.039834 -2.398764 -0.000932 12 1 0 -1.039422 2.391744 -0.017248 13 6 0 -1.668682 -0.749964 -1.363746 14 1 0 -0.882891 -0.797047 -2.106335 15 1 0 -2.516746 -1.313545 -1.731441 16 6 0 -2.034509 0.733422 -1.097311 17 1 0 -2.032867 1.319367 -2.005959 18 1 0 -3.035540 0.779835 -0.685882 19 6 0 1.653613 -1.145299 0.043134 20 6 0 1.644416 1.152942 -0.051582 21 8 0 2.444685 0.006930 -0.000096 22 8 0 2.112551 -2.240667 0.085168 23 8 0 2.095138 2.251988 -0.085979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2891230 0.7952902 0.6091199 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5121822071 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.702638551 A.U. after 16 cycles Convg = 0.7075D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001795289 -0.001503575 0.000658842 2 6 0.000024603 -0.000154306 -0.000737661 3 6 -0.000931085 0.000132184 0.001191461 4 6 0.000904798 0.001065814 -0.000683846 5 1 -0.002567568 0.001048647 -0.002416142 6 1 0.001023853 0.002657638 0.001628512 7 1 0.000349691 -0.003017495 0.001912512 8 1 0.000280081 -0.001098424 -0.003372958 9 6 0.000116276 -0.000751673 -0.000705041 10 6 0.000316681 0.000023772 -0.000062042 11 1 0.000644093 0.000227397 0.001482044 12 1 -0.000733019 -0.000680915 -0.001467119 13 6 -0.000897043 -0.001987216 0.002014313 14 1 0.002204912 0.004194506 0.000210449 15 1 -0.002013970 -0.000401632 -0.004074875 16 6 -0.001010641 0.000636891 -0.001914223 17 1 0.001243373 -0.004101723 0.002423290 18 1 -0.000728345 0.003417403 0.003544842 19 6 -0.000135661 -0.000183512 -0.000467736 20 6 0.000236947 0.000456761 0.000791252 21 8 -0.000104651 0.000048101 0.000098586 22 8 0.000034233 0.000027290 0.000058211 23 8 -0.000052847 -0.000055932 -0.000112672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194506 RMS 0.001594829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002453894 RMS 0.000841402 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 --- 0.00528 0.00612 0.00663 0.01514 0.01519 Eigenvalues --- 0.02157 0.02368 0.02399 0.03147 0.03251 Eigenvalues --- 0.04584 0.04657 0.04673 0.04773 0.04894 Eigenvalues --- 0.05015 0.05020 0.05647 0.05838 0.06956 Eigenvalues --- 0.07763 0.07768 0.08278 0.08287 0.09004 Eigenvalues --- 0.09031 0.09491 0.09768 0.11182 0.11294 Eigenvalues --- 0.11535 0.12316 0.14668 0.15960 0.21529 Eigenvalues --- 0.22174 0.23112 0.23489 0.23920 0.24511 Eigenvalues --- 0.25587 0.26326 0.27535 0.27779 0.28507 Eigenvalues --- 0.30016 0.33825 0.35195 0.36443 0.36806 Eigenvalues --- 0.36969 0.37119 0.37371 0.37685 0.37781 Eigenvalues --- 0.37817 0.38063 0.38084 0.38309 0.38531 Eigenvalues --- 0.59397 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00330 -0.02025 0.00035 -0.00059 -0.00271 R6 R7 R8 R9 R10 1 0.00002 -0.00067 -0.00072 0.00264 -0.00005 R11 R12 R13 R14 R15 1 -0.00278 -0.00048 -0.00011 -0.00032 -0.00036 R16 R17 R18 R19 R20 1 0.00019 -0.00032 0.00067 0.01996 0.00043 R21 R22 R23 R24 R25 1 0.00014 0.00049 0.00012 -0.00001 -0.00011 A1 A2 A3 A4 A5 1 -0.00246 -0.02220 0.02288 -0.01138 0.01451 A6 A7 A8 A9 A10 1 -0.00298 0.00314 -0.00860 0.03816 0.01460 A11 A12 A13 A14 A15 1 -0.03498 -0.01040 0.03773 0.01064 -0.03954 A16 A17 A18 A19 A20 1 -0.01414 -0.00517 0.00840 -0.01520 0.01702 A21 A22 A23 A24 A25 1 -0.01327 0.03035 -0.01783 -0.00337 -0.01417 A26 A27 A28 A29 A30 1 0.02389 0.00260 0.01485 -0.02217 -0.00227 A31 A32 A33 A34 A35 1 0.02097 -0.02188 0.00378 0.00363 0.01013 A36 A37 A38 A39 A40 1 -0.01439 0.01571 -0.02804 0.01598 -0.01743 A41 A42 A43 A44 A45 1 0.01377 0.00323 0.00095 -0.00077 -0.00017 A46 A47 A48 A49 D1 1 -0.00135 0.00090 0.00044 0.00007 -0.05584 D2 D3 D4 D5 D6 1 -0.07105 -0.07941 -0.08209 -0.09729 -0.10566 D7 D8 D9 D10 D11 1 -0.08640 -0.10160 -0.10997 0.09624 0.13651 D12 D13 D14 D15 D16 1 0.13434 0.12991 0.17017 0.16800 0.13184 D17 D18 D19 D20 D21 1 0.17211 0.16994 -0.01701 -0.15126 -0.01779 D22 D23 D24 D25 D26 1 -0.15205 -0.04873 -0.18298 0.09039 0.12192 D27 D28 D29 D30 D31 1 0.12303 0.09793 0.12947 0.13058 0.08153 D32 D33 D34 D35 D36 1 0.11307 0.11418 -0.10423 -0.13689 -0.13838 D37 D38 D39 D40 D41 1 -0.08605 -0.11871 -0.12020 -0.09600 -0.12866 D42 D43 D44 D45 D46 1 -0.13015 0.04868 0.18553 0.01516 0.15200 D47 D48 D49 D50 D51 1 0.01571 0.15256 0.10097 0.10629 0.07675 D52 D53 D54 D55 D56 1 0.07560 0.08092 0.05139 0.09164 0.09695 D57 D58 D59 D60 D61 1 0.06742 0.00081 -0.10397 0.10474 -0.00004 D62 D63 D64 D65 D66 1 0.11970 0.11434 -0.00683 -0.01218 -0.12277 D67 D68 D69 D70 D71 1 -0.11636 0.00689 0.01329 -0.08767 -0.12517 D72 D73 D74 D75 D76 1 -0.12290 -0.11947 -0.15697 -0.15470 -0.12160 D77 D78 D79 D80 D81 1 -0.15909 -0.15683 -0.01143 -0.01711 0.01142 D82 1 0.01616 RFO step: Lambda0=5.449543081D-03 Lambda=-7.39460632D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.02455834 RMS(Int)= 0.00035856 Iteration 2 RMS(Cart)= 0.00045367 RMS(Int)= 0.00008307 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96384 0.00052 0.00000 -0.00152 -0.00154 2.96230 R2 2.93988 0.00023 0.00000 0.00625 0.00626 2.94614 R3 2.04477 -0.00011 0.00000 -0.00010 -0.00010 2.04467 R4 2.04618 0.00000 0.00000 0.00018 0.00018 2.04636 R5 2.82102 0.00044 0.00000 0.00070 0.00073 2.82175 R6 2.03869 0.00004 0.00000 0.00003 0.00003 2.03872 R7 2.96471 0.00050 0.00000 -0.00009 -0.00011 2.96460 R8 2.96337 0.00038 0.00000 -0.00010 -0.00012 2.96325 R9 2.82255 -0.00016 0.00000 -0.00103 -0.00102 2.82152 R10 2.03860 0.00002 0.00000 0.00006 0.00006 2.03866 R11 2.96537 0.00090 0.00000 0.00017 0.00014 2.96552 R12 2.04365 0.00005 0.00000 0.00015 0.00015 2.04380 R13 2.04698 -0.00025 0.00000 0.00009 0.00009 2.04708 R14 2.49007 0.00000 0.00000 0.00002 0.00018 2.49026 R15 2.80288 0.00000 0.00000 0.00016 0.00019 2.80307 R16 2.80290 -0.00003 0.00000 -0.00005 -0.00002 2.80288 R17 2.04503 -0.00008 0.00000 0.00012 0.00012 2.04515 R18 2.04583 -0.00001 0.00000 -0.00016 -0.00016 2.04566 R19 2.93075 0.00004 0.00000 -0.00553 -0.00553 2.92522 R20 2.04316 0.00005 0.00000 -0.00010 -0.00010 2.04305 R21 2.04710 -0.00027 0.00000 0.00002 0.00002 2.04712 R22 2.64244 0.00009 0.00000 -0.00016 -0.00024 2.64220 R23 2.24569 0.00001 0.00000 -0.00004 -0.00004 2.24566 R24 2.64320 -0.00009 0.00000 -0.00001 -0.00009 2.64311 R25 2.24570 -0.00001 0.00000 0.00003 0.00003 2.24573 A1 1.86628 0.00033 0.00000 0.00175 0.00148 1.86775 A2 1.88867 0.00010 0.00000 0.00707 0.00710 1.89576 A3 1.95863 -0.00022 0.00000 -0.00801 -0.00791 1.95073 A4 1.91465 -0.00012 0.00000 0.00370 0.00379 1.91844 A5 1.94258 0.00000 0.00000 -0.00483 -0.00482 1.93776 A6 1.89216 -0.00009 0.00000 0.00086 0.00084 1.89301 A7 1.77543 -0.00007 0.00000 0.00029 0.00039 1.77583 A8 1.98215 -0.00008 0.00000 0.00195 0.00200 1.98415 A9 1.83350 0.00052 0.00000 -0.01112 -0.01120 1.82230 A10 1.97825 0.00020 0.00000 -0.00442 -0.00449 1.97376 A11 1.92221 -0.00035 0.00000 0.00982 0.00979 1.93200 A12 1.95908 -0.00019 0.00000 0.00302 0.00304 1.96211 A13 1.90490 -0.00020 0.00000 -0.01153 -0.01164 1.89326 A14 1.95295 -0.00010 0.00000 -0.00328 -0.00322 1.94973 A15 1.85485 0.00031 0.00000 0.01216 0.01210 1.86695 A16 1.98662 -0.00013 0.00000 0.00399 0.00392 1.99054 A17 1.77274 0.00023 0.00000 0.00254 0.00270 1.77544 A18 1.97935 -0.00006 0.00000 -0.00314 -0.00313 1.97622 A19 1.92004 0.00006 0.00000 0.00490 0.00468 1.92472 A20 1.94329 0.00010 0.00000 -0.00550 -0.00544 1.93785 A21 1.90939 -0.00007 0.00000 0.00413 0.00414 1.91353 A22 1.95638 -0.00015 0.00000 -0.00985 -0.00976 1.94663 A23 1.85819 0.00008 0.00000 0.00567 0.00566 1.86386 A24 1.87354 -0.00003 0.00000 0.00138 0.00138 1.87492 A25 2.02793 0.00023 0.00000 0.00428 0.00415 2.03208 A26 2.34155 -0.00023 0.00000 -0.00703 -0.00736 2.33418 A27 1.90762 0.00005 0.00000 -0.00081 -0.00088 1.90674 A28 2.02260 0.00000 0.00000 -0.00423 -0.00437 2.01823 A29 2.34819 0.00005 0.00000 0.00646 0.00605 2.35423 A30 1.90883 -0.00004 0.00000 0.00073 0.00067 1.90949 A31 1.87592 0.00011 0.00000 -0.00556 -0.00554 1.87038 A32 1.97321 -0.00024 0.00000 0.00517 0.00525 1.97846 A33 1.86408 0.00040 0.00000 -0.00022 -0.00040 1.86368 A34 1.88925 -0.00004 0.00000 -0.00110 -0.00111 1.88814 A35 1.90792 -0.00001 0.00000 -0.00253 -0.00244 1.90549 A36 1.95141 -0.00020 0.00000 0.00367 0.00365 1.95506 A37 1.91145 0.00012 0.00000 -0.00408 -0.00418 1.90727 A38 1.97502 -0.00027 0.00000 0.00727 0.00732 1.98234 A39 1.84513 0.00029 0.00000 -0.00400 -0.00402 1.84111 A40 1.95370 -0.00004 0.00000 0.00450 0.00454 1.95824 A41 1.90096 0.00001 0.00000 -0.00376 -0.00378 1.89719 A42 1.87274 -0.00008 0.00000 -0.00077 -0.00076 1.87198 A43 1.83808 0.00000 0.00000 -0.00031 -0.00023 1.83785 A44 2.30133 0.00001 0.00000 0.00024 0.00020 2.30153 A45 2.14377 -0.00001 0.00000 0.00006 0.00002 2.14379 A46 1.83857 -0.00002 0.00000 0.00042 0.00049 1.83906 A47 2.30124 -0.00001 0.00000 -0.00029 -0.00032 2.30091 A48 2.14338 0.00002 0.00000 -0.00013 -0.00017 2.14321 A49 1.93114 0.00001 0.00000 -0.00002 -0.00005 1.93109 D1 -1.24220 0.00105 0.00000 0.02018 0.02012 -1.22208 D2 2.90912 0.00090 0.00000 0.02432 0.02426 2.93337 D3 0.76188 0.00082 0.00000 0.02711 0.02703 0.78892 D4 0.81916 0.00114 0.00000 0.02914 0.02912 0.84829 D5 -1.31270 0.00098 0.00000 0.03329 0.03326 -1.27944 D6 2.82325 0.00091 0.00000 0.03607 0.03603 2.85928 D7 2.90621 0.00096 0.00000 0.02996 0.02996 2.93617 D8 0.77434 0.00081 0.00000 0.03410 0.03409 0.80844 D9 -1.37289 0.00073 0.00000 0.03689 0.03687 -1.33602 D10 0.45527 -0.00141 0.00000 -0.03375 -0.03380 0.42148 D11 2.63505 -0.00148 0.00000 -0.04682 -0.04685 2.58820 D12 -1.58014 -0.00150 0.00000 -0.04586 -0.04586 -1.62600 D13 -1.58903 -0.00165 0.00000 -0.04505 -0.04507 -1.63410 D14 0.59075 -0.00172 0.00000 -0.05812 -0.05812 0.53262 D15 2.65874 -0.00174 0.00000 -0.05715 -0.05714 2.60161 D16 2.60007 -0.00147 0.00000 -0.04547 -0.04552 2.55455 D17 -1.50334 -0.00154 0.00000 -0.05854 -0.05857 -1.56191 D18 0.56466 -0.00155 0.00000 -0.05757 -0.05759 0.50707 D19 0.96754 0.00019 0.00000 0.00538 0.00526 0.97280 D20 -2.04043 -0.00029 0.00000 0.04425 0.04409 -1.99634 D21 3.10209 0.00015 0.00000 0.00562 0.00560 3.10769 D22 0.09412 -0.00033 0.00000 0.04449 0.04443 0.13855 D23 -0.97000 -0.00023 0.00000 0.01419 0.01414 -0.95586 D24 2.30522 -0.00071 0.00000 0.05306 0.05297 2.35818 D25 -1.35282 0.00116 0.00000 -0.02417 -0.02414 -1.37696 D26 2.73743 0.00132 0.00000 -0.03232 -0.03231 2.70512 D27 0.69269 0.00138 0.00000 -0.03279 -0.03277 0.65992 D28 0.54658 0.00118 0.00000 -0.02516 -0.02514 0.52144 D29 -1.64636 0.00135 0.00000 -0.03330 -0.03330 -1.67966 D30 2.59209 0.00141 0.00000 -0.03377 -0.03377 2.55832 D31 2.76837 0.00102 0.00000 -0.02090 -0.02089 2.74747 D32 0.57543 0.00119 0.00000 -0.02905 -0.02906 0.54637 D33 -1.46930 0.00125 0.00000 -0.02952 -0.02953 -1.49883 D34 0.59591 0.00128 0.00000 0.03477 0.03478 0.63069 D35 -1.57634 0.00121 0.00000 0.04536 0.04537 -1.53097 D36 2.66311 0.00127 0.00000 0.04556 0.04556 2.70867 D37 2.81063 0.00088 0.00000 0.02877 0.02877 2.83940 D38 0.63839 0.00081 0.00000 0.03935 0.03935 0.67774 D39 -1.40536 0.00087 0.00000 0.03956 0.03955 -1.36581 D40 -1.30328 0.00096 0.00000 0.03113 0.03114 -1.27214 D41 2.80766 0.00089 0.00000 0.04172 0.04172 2.84939 D42 0.76392 0.00095 0.00000 0.04192 0.04192 0.80584 D43 -0.99228 -0.00024 0.00000 -0.01458 -0.01458 -1.00686 D44 2.25186 -0.00053 0.00000 -0.05691 -0.05696 2.19489 D45 3.09548 0.00015 0.00000 -0.00406 -0.00404 3.09144 D46 0.05643 -0.00014 0.00000 -0.04638 -0.04642 0.01001 D47 0.96170 0.00014 0.00000 -0.00399 -0.00406 0.95764 D48 -2.07735 -0.00015 0.00000 -0.04631 -0.04645 -2.12379 D49 2.76579 0.00122 0.00000 -0.02509 -0.02515 2.74063 D50 -1.43357 0.00109 0.00000 -0.02705 -0.02709 -1.46066 D51 0.71994 0.00097 0.00000 -0.01925 -0.01936 0.70058 D52 0.77422 0.00123 0.00000 -0.01776 -0.01777 0.75645 D53 2.85805 0.00111 0.00000 -0.01971 -0.01971 2.83834 D54 -1.27163 0.00099 0.00000 -0.01192 -0.01198 -1.28361 D55 -1.36456 0.00127 0.00000 -0.02258 -0.02261 -1.38717 D56 0.71926 0.00114 0.00000 -0.02454 -0.02455 0.69472 D57 2.87278 0.00102 0.00000 -0.01674 -0.01682 2.85596 D58 0.14679 -0.00050 0.00000 -0.00181 -0.00163 0.14516 D59 -3.07222 -0.00027 0.00000 0.03057 0.03061 -3.04161 D60 -3.09624 -0.00016 0.00000 -0.03191 -0.03189 -3.12813 D61 -0.03206 0.00006 0.00000 0.00047 0.00034 -0.03172 D62 3.04119 0.00041 0.00000 -0.03494 -0.03470 3.00649 D63 -0.10195 0.00037 0.00000 -0.03328 -0.03318 -0.13513 D64 0.02660 -0.00005 0.00000 0.00168 0.00179 0.02839 D65 -3.11655 -0.00009 0.00000 0.00334 0.00331 -3.11324 D66 3.06940 0.00023 0.00000 0.03767 0.03794 3.10734 D67 -0.07511 0.00021 0.00000 0.03580 0.03591 -0.03919 D68 0.02558 -0.00005 0.00000 -0.00244 -0.00234 0.02324 D69 -3.11892 -0.00007 0.00000 -0.00432 -0.00436 -3.12329 D70 0.50467 -0.00170 0.00000 0.02099 0.02095 0.52562 D71 2.70979 -0.00199 0.00000 0.03069 0.03068 2.74047 D72 -1.50544 -0.00212 0.00000 0.03006 0.03005 -1.47539 D73 -1.51993 -0.00204 0.00000 0.02892 0.02889 -1.49104 D74 0.68519 -0.00233 0.00000 0.03862 0.03862 0.72381 D75 2.75315 -0.00245 0.00000 0.03799 0.03800 2.79115 D76 2.67164 -0.00185 0.00000 0.02964 0.02959 2.70123 D77 -1.40643 -0.00215 0.00000 0.03934 0.03932 -1.36711 D78 0.66153 -0.00227 0.00000 0.03871 0.03869 0.70022 D79 -0.00813 0.00002 0.00000 0.00357 0.00353 -0.00460 D80 3.13605 0.00003 0.00000 0.00523 0.00532 3.14137 D81 -0.00984 0.00002 0.00000 -0.00330 -0.00334 -0.01319 D82 3.13313 0.00006 0.00000 -0.00477 -0.00469 3.12844 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.121240 0.001800 NO RMS Displacement 0.024577 0.001200 NO Predicted change in Energy= 1.354920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027043 -0.181949 0.064515 2 6 0 0.022066 0.035084 1.616225 3 6 0 2.467737 0.006572 0.634238 4 6 0 1.386990 0.169283 -0.490219 5 1 0 -0.252208 -1.221866 -0.131896 6 1 0 -0.790139 0.428246 -0.402382 7 1 0 1.623587 -0.431159 -1.358090 8 1 0 1.409652 1.207612 -0.798157 9 6 0 0.901393 -1.089986 2.052881 10 6 0 2.090180 -1.158417 1.488378 11 1 0 3.463974 -0.053155 0.224623 12 1 0 -0.948647 0.020525 2.086771 13 6 0 2.278224 1.205745 1.628581 14 1 0 2.701790 0.903737 2.577603 15 1 0 2.777466 2.111464 1.308776 16 6 0 0.753062 1.411611 1.794957 17 1 0 0.507293 1.914940 2.719681 18 1 0 0.396411 2.035896 0.984657 19 6 0 2.773294 -2.399756 1.926991 20 6 0 0.681328 -2.302833 2.877995 21 8 0 1.860005 -3.047246 2.764605 22 8 0 3.847706 -2.843424 1.680065 23 8 0 -0.246236 -2.661168 3.528759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567584 0.000000 3 C 2.565941 2.635605 0.000000 4 C 1.559033 2.513589 1.568086 0.000000 5 H 1.081992 2.170502 3.081254 2.179601 0.000000 6 H 1.082887 2.211115 3.444727 2.194234 1.756531 7 H 2.193283 3.410103 2.207616 1.081531 2.376421 8 H 2.176964 3.021499 2.147975 1.083266 3.017954 9 C 2.374895 1.493207 2.380845 2.879049 2.474155 10 C 2.731943 2.391210 1.493086 2.484374 2.848877 11 H 3.497059 3.713633 1.078814 2.207791 3.911905 12 H 2.231562 1.078847 3.712375 3.481121 2.636484 13 C 3.112274 2.541819 1.569283 2.521481 3.923731 14 H 3.865341 2.976529 2.153220 3.417552 4.537145 15 H 3.830561 3.463828 2.231928 2.990297 4.729223 16 C 2.478392 1.568797 2.502302 2.677177 3.414459 17 H 3.425254 2.233141 3.440100 3.758277 4.306727 18 H 2.438198 2.131257 2.920846 2.576966 3.504342 19 C 4.028570 3.687042 2.748635 3.790081 3.844490 20 C 3.593830 2.737252 3.682263 4.237238 3.331580 21 O 4.365932 3.767964 3.772745 4.600400 4.022832 22 O 4.970627 4.788048 3.334748 4.454398 4.766755 23 O 4.265626 3.316557 4.781291 5.179872 3.933449 6 7 8 9 10 6 H 0.000000 7 H 2.734598 0.000000 8 H 2.367093 1.744954 0.000000 9 C 3.345837 3.548287 3.696715 0.000000 10 C 3.793246 2.974726 3.359979 1.317786 0.000000 11 H 4.326933 2.456601 2.618368 3.314267 2.169330 12 H 2.527300 4.322901 3.910698 2.158015 3.313978 13 C 3.760873 3.468171 2.577495 2.710363 2.375769 14 H 4.615190 4.293502 3.627357 2.737096 2.411008 15 H 4.299894 3.861158 2.669650 3.784524 3.346153 16 C 2.859506 3.754374 2.682716 2.519228 2.913232 17 H 3.693355 4.835134 3.699967 3.103147 3.669764 18 H 2.432348 3.616738 2.211592 3.341743 3.650511 19 C 5.110932 3.998620 4.722188 2.288091 1.483222 20 C 4.514962 4.726038 5.134957 1.483321 2.285955 21 O 5.397417 4.888396 5.567756 2.292674 2.291159 22 O 6.045661 4.471701 5.338219 3.448811 2.442312 23 O 5.029332 5.687748 6.035862 2.442107 3.446775 11 12 13 14 15 11 H 0.000000 12 H 4.790015 0.000000 13 C 2.227539 3.468051 0.000000 14 H 2.651996 3.787700 1.082248 0.000000 15 H 2.516397 4.342951 1.082518 1.753355 0.000000 16 C 3.458400 2.217225 1.547960 2.160559 2.196447 17 H 4.340585 2.471668 2.197647 2.420442 2.680105 18 H 3.788368 2.661871 2.155228 3.022257 2.404202 19 C 2.980208 4.442536 3.651545 3.367711 4.553385 20 C 4.454723 2.946327 4.052312 3.801921 5.132472 21 O 4.241321 4.214166 4.421921 4.043988 5.438149 22 O 3.170357 5.601126 4.343005 4.019940 5.082734 23 O 5.611124 3.124770 4.993655 4.722723 6.070348 16 17 18 19 20 16 C 0.000000 17 H 1.081137 0.000000 18 H 1.083290 1.742766 0.000000 19 C 4.315703 4.937583 5.119822 0.000000 20 C 3.869782 4.224330 4.742413 2.300027 0.000000 21 O 4.695417 5.143456 5.581098 1.398190 1.398673 22 O 5.262637 5.906031 6.016876 1.188350 3.428298 23 O 4.537862 4.707779 5.380322 3.428055 1.188391 21 22 23 21 O 0.000000 22 O 2.273483 0.000000 23 O 2.273596 4.495692 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 -1.634987 0.754516 1.368015 2 6 0 -1.094523 1.310536 0.005642 3 6 0 -1.082219 -1.324797 -0.030183 4 6 0 -1.940709 -0.759173 1.153861 5 1 0 -0.865085 0.872423 2.119050 6 1 0 -2.518964 1.286723 1.696626 7 1 0 -1.779719 -1.320254 2.064344 8 1 0 -2.979867 -0.884774 0.874863 9 6 0 0.242977 0.652467 -0.082145 10 6 0 0.255843 -0.662869 -0.002860 11 1 0 -1.039940 -2.402648 -0.013164 12 1 0 -1.039494 2.387331 -0.031690 13 6 0 -1.695224 -0.750277 -1.355627 14 1 0 -0.916377 -0.779156 -2.106508 15 1 0 -2.538548 -1.321921 -1.721514 16 6 0 -2.072886 0.723713 -1.071190 17 1 0 -2.124951 1.313865 -1.975551 18 1 0 -3.054738 0.748717 -0.614177 19 6 0 1.659530 -1.140739 0.032521 20 6 0 1.637610 1.157261 -0.061504 21 8 0 2.444098 0.016063 -0.002066 22 8 0 2.124384 -2.233171 0.084274 23 8 0 2.082169 2.259092 -0.086141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890539 0.7955521 0.6092441 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5370759483 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.702503467 A.U. after 13 cycles Convg = 0.4130D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001930441 -0.001284742 0.000449531 2 6 -0.000020834 0.000180190 -0.000491153 3 6 -0.000601381 0.000233653 0.001413007 4 6 0.000805538 0.000852508 -0.000851565 5 1 -0.002116626 0.000946614 -0.002048096 6 1 0.000830019 0.002052789 0.001370217 7 1 0.000349681 -0.002305928 0.001634103 8 1 0.000132047 -0.001079267 -0.002735812 9 6 -0.000197687 -0.001401026 -0.001508867 10 6 -0.000349359 -0.000310817 -0.000706621 11 1 0.000613185 -0.000243721 0.001461604 12 1 -0.000919878 -0.000423559 -0.001812238 13 6 -0.000607710 -0.002201471 0.002171265 14 1 0.002387096 0.004536124 0.000301875 15 1 -0.002150535 -0.000430194 -0.004517360 16 6 -0.000906262 0.000526219 -0.002102986 17 1 0.001410414 -0.004439217 0.002851128 18 1 -0.000897639 0.003869087 0.003737323 19 6 0.000104233 0.000118823 0.000004164 20 6 0.000362109 0.000790618 0.001397004 21 8 -0.000073822 0.000102195 0.000182949 22 8 0.000026221 0.000003468 -0.000006709 23 8 -0.000109252 -0.000092343 -0.000192764 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536124 RMS 0.001636605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676341 RMS 0.000847205 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 --- 0.00526 0.00629 0.00644 0.01514 0.01519 Eigenvalues --- 0.02157 0.02372 0.02399 0.03145 0.03251 Eigenvalues --- 0.04584 0.04657 0.04673 0.04773 0.04898 Eigenvalues --- 0.05014 0.05019 0.05661 0.05838 0.06957 Eigenvalues --- 0.07763 0.07772 0.08278 0.08287 0.09004 Eigenvalues --- 0.09031 0.09500 0.09770 0.11181 0.11288 Eigenvalues --- 0.11536 0.12315 0.14663 0.15914 0.21520 Eigenvalues --- 0.22170 0.23112 0.23463 0.23925 0.24571 Eigenvalues --- 0.25588 0.26328 0.27533 0.27800 0.28528 Eigenvalues --- 0.30010 0.33827 0.35195 0.36432 0.36806 Eigenvalues --- 0.36969 0.37119 0.37371 0.37686 0.37781 Eigenvalues --- 0.37818 0.38063 0.38085 0.38309 0.38531 Eigenvalues --- 0.59404 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00402 -0.01997 0.00030 -0.00050 -0.00413 R6 R7 R8 R9 R10 1 0.00005 -0.00183 -0.00123 0.00170 -0.00007 R11 R12 R13 R14 R15 1 -0.00238 -0.00058 -0.00007 -0.00081 -0.00044 R16 R17 R18 R19 R20 1 -0.00002 -0.00044 0.00064 0.01997 0.00029 R21 R22 R23 R24 R25 1 0.00017 0.00040 0.00011 0.00017 -0.00012 A1 A2 A3 A4 A5 1 -0.00088 -0.02362 0.02346 -0.01148 0.01348 A6 A7 A8 A9 A10 1 -0.00220 0.00304 -0.00899 0.03647 0.01425 A11 A12 A13 A14 A15 1 -0.03208 -0.01073 0.03953 0.01128 -0.04338 A16 A17 A18 A19 A20 1 -0.01432 -0.00296 0.00782 -0.01539 0.01707 A21 A22 A23 A24 A25 1 -0.01362 0.03328 -0.02080 -0.00244 -0.01458 A26 A27 A28 A29 A30 1 0.02659 0.00236 0.01613 -0.01977 -0.00175 A31 A32 A33 A34 A35 1 0.02023 -0.02199 0.00558 0.00405 0.00986 A36 A37 A38 A39 A40 1 -0.01522 0.01585 -0.02587 0.01271 -0.01721 A41 A42 A43 A44 A45 1 0.01335 0.00446 0.00060 -0.00040 -0.00017 A46 A47 A48 A49 D1 1 -0.00141 0.00119 0.00022 0.00019 -0.05771 D2 D3 D4 D5 D6 1 -0.07224 -0.07873 -0.08434 -0.09887 -0.10536 D7 D8 D9 D10 D11 1 -0.08803 -0.10255 -0.10905 0.09979 0.14357 D12 D13 D14 D15 D16 1 0.14245 0.13459 0.17837 0.17725 0.13620 D17 D18 D19 D20 D21 1 0.17998 0.17886 -0.01884 -0.13911 -0.02038 D22 D23 D24 D25 D26 1 -0.14064 -0.04983 -0.17010 0.08966 0.11928 D27 D28 D29 D30 D31 1 0.11967 0.09804 0.12767 0.12806 0.08264 D32 D33 D34 D35 D36 1 0.11226 0.11265 -0.10702 -0.14150 -0.14412 D37 D38 D39 D40 D41 1 -0.08809 -0.12257 -0.12519 -0.10106 -0.13553 D42 D43 D44 D45 D46 1 -0.13816 0.04700 0.17904 0.01166 0.14370 D47 D48 D49 D50 D51 1 0.01166 0.14370 0.10577 0.11121 0.08156 D52 D53 D54 D55 D56 1 0.07895 0.08438 0.05474 0.09406 0.09949 D57 D58 D59 D60 D61 1 0.06985 0.00296 -0.09701 0.09768 -0.00229 D62 D63 D64 D65 D66 1 0.10788 0.10248 -0.00468 -0.01009 -0.11733 D67 D68 D69 D70 D71 1 -0.11169 0.00839 0.01402 -0.08858 -0.12305 D72 D73 D74 D75 D76 1 -0.11932 -0.12016 -0.15464 -0.15090 -0.12216 D77 D78 D79 D80 D81 1 -0.15663 -0.15290 -0.01151 -0.01650 0.01025 D82 1 0.01505 RFO step: Lambda0=6.152017874D-03 Lambda=-7.27133322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.02428150 RMS(Int)= 0.00038720 Iteration 2 RMS(Cart)= 0.00047693 RMS(Int)= 0.00007750 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96230 0.00057 0.00000 -0.00229 -0.00230 2.96001 R2 2.94614 0.00022 0.00000 0.00629 0.00632 2.95246 R3 2.04467 -0.00010 0.00000 -0.00006 -0.00006 2.04460 R4 2.04636 -0.00002 0.00000 0.00016 0.00016 2.04652 R5 2.82175 0.00045 0.00000 0.00081 0.00083 2.82259 R6 2.03872 0.00004 0.00000 0.00007 0.00007 2.03880 R7 2.96460 0.00057 0.00000 -0.00004 -0.00007 2.96453 R8 2.96325 0.00048 0.00000 -0.00019 -0.00021 2.96304 R9 2.82152 -0.00014 0.00000 -0.00078 -0.00077 2.82075 R10 2.03866 0.00002 0.00000 0.00010 0.00010 2.03876 R11 2.96552 0.00090 0.00000 -0.00058 -0.00060 2.96492 R12 2.04380 0.00005 0.00000 0.00020 0.00020 2.04400 R13 2.04708 -0.00025 0.00000 0.00014 0.00014 2.04722 R14 2.49026 -0.00007 0.00000 0.00015 0.00028 2.49053 R15 2.80307 0.00000 0.00000 0.00019 0.00021 2.80328 R16 2.80288 -0.00003 0.00000 0.00006 0.00009 2.80297 R17 2.04515 -0.00007 0.00000 0.00014 0.00014 2.04530 R18 2.04566 -0.00002 0.00000 -0.00015 -0.00015 2.04551 R19 2.92522 0.00009 0.00000 -0.00512 -0.00513 2.92009 R20 2.04305 0.00005 0.00000 -0.00005 -0.00005 2.04300 R21 2.04712 -0.00027 0.00000 0.00009 0.00009 2.04721 R22 2.64220 0.00013 0.00000 -0.00018 -0.00024 2.64195 R23 2.24566 0.00002 0.00000 -0.00004 -0.00004 2.24562 R24 2.64311 -0.00006 0.00000 -0.00007 -0.00013 2.64298 R25 2.24573 0.00001 0.00000 0.00002 0.00002 2.24576 A1 1.86775 0.00029 0.00000 0.00212 0.00180 1.86956 A2 1.89576 0.00009 0.00000 0.00790 0.00793 1.90369 A3 1.95073 -0.00019 0.00000 -0.00922 -0.00911 1.94161 A4 1.91844 -0.00013 0.00000 0.00400 0.00408 1.92252 A5 1.93776 0.00004 0.00000 -0.00484 -0.00482 1.93295 A6 1.89301 -0.00011 0.00000 0.00049 0.00047 1.89348 A7 1.77583 -0.00012 0.00000 0.00137 0.00143 1.77726 A8 1.98415 -0.00011 0.00000 0.00136 0.00143 1.98558 A9 1.82230 0.00067 0.00000 -0.00974 -0.00983 1.81247 A10 1.97376 0.00026 0.00000 -0.00431 -0.00436 1.96940 A11 1.93200 -0.00045 0.00000 0.00825 0.00826 1.94026 A12 1.96211 -0.00021 0.00000 0.00275 0.00275 1.96487 A13 1.89326 -0.00020 0.00000 -0.01242 -0.01255 1.88071 A14 1.94973 -0.00008 0.00000 -0.00337 -0.00329 1.94644 A15 1.86695 0.00033 0.00000 0.01309 0.01303 1.87998 A16 1.99054 -0.00012 0.00000 0.00380 0.00372 1.99426 A17 1.77544 0.00017 0.00000 0.00323 0.00341 1.77886 A18 1.97622 -0.00006 0.00000 -0.00353 -0.00353 1.97269 A19 1.92472 0.00003 0.00000 0.00520 0.00490 1.92962 A20 1.93785 0.00015 0.00000 -0.00593 -0.00585 1.93200 A21 1.91353 -0.00012 0.00000 0.00445 0.00446 1.91799 A22 1.94663 -0.00012 0.00000 -0.01140 -0.01129 1.93534 A23 1.86386 0.00010 0.00000 0.00705 0.00706 1.87092 A24 1.87492 -0.00005 0.00000 0.00129 0.00129 1.87621 A25 2.03208 0.00024 0.00000 0.00431 0.00420 2.03628 A26 2.33418 -0.00025 0.00000 -0.00746 -0.00768 2.32650 A27 1.90674 0.00009 0.00000 -0.00070 -0.00074 1.90600 A28 2.01823 0.00003 0.00000 -0.00425 -0.00439 2.01385 A29 2.35423 0.00000 0.00000 0.00539 0.00502 2.35925 A30 1.90949 -0.00003 0.00000 0.00054 0.00047 1.90997 A31 1.87038 0.00015 0.00000 -0.00451 -0.00449 1.86589 A32 1.97846 -0.00029 0.00000 0.00358 0.00365 1.98210 A33 1.86368 0.00041 0.00000 0.00054 0.00039 1.86407 A34 1.88814 -0.00004 0.00000 -0.00127 -0.00128 1.88685 A35 1.90549 0.00003 0.00000 -0.00204 -0.00194 1.90354 A36 1.95506 -0.00023 0.00000 0.00318 0.00316 1.95822 A37 1.90727 0.00015 0.00000 -0.00322 -0.00327 1.90400 A38 1.98234 -0.00033 0.00000 0.00530 0.00533 1.98767 A39 1.84111 0.00034 0.00000 -0.00249 -0.00252 1.83859 A40 1.95824 -0.00005 0.00000 0.00370 0.00372 1.96196 A41 1.89719 0.00000 0.00000 -0.00334 -0.00336 1.89382 A42 1.87198 -0.00008 0.00000 -0.00065 -0.00065 1.87133 A43 1.83785 -0.00002 0.00000 -0.00018 -0.00011 1.83774 A44 2.30153 0.00000 0.00000 0.00011 0.00008 2.30161 A45 2.14379 0.00003 0.00000 0.00006 0.00002 2.14382 A46 1.83906 -0.00005 0.00000 0.00042 0.00047 1.83953 A47 2.30091 0.00000 0.00000 -0.00034 -0.00037 2.30054 A48 2.14321 0.00006 0.00000 -0.00007 -0.00010 2.14311 A49 1.93109 0.00002 0.00000 -0.00004 -0.00007 1.93102 D1 -1.22208 0.00092 0.00000 0.02366 0.02362 -1.19846 D2 2.93337 0.00075 0.00000 0.02728 0.02722 2.96060 D3 0.78892 0.00062 0.00000 0.02977 0.02971 0.81863 D4 0.84829 0.00098 0.00000 0.03377 0.03375 0.88204 D5 -1.27944 0.00081 0.00000 0.03738 0.03735 -1.24209 D6 2.85928 0.00067 0.00000 0.03987 0.03984 2.89913 D7 2.93617 0.00079 0.00000 0.03385 0.03385 2.97002 D8 0.80844 0.00062 0.00000 0.03746 0.03746 0.84589 D9 -1.33602 0.00048 0.00000 0.03995 0.03994 -1.29608 D10 0.42148 -0.00121 0.00000 -0.03917 -0.03921 0.38227 D11 2.58820 -0.00123 0.00000 -0.05427 -0.05430 2.53390 D12 -1.62600 -0.00127 0.00000 -0.05351 -0.05352 -1.67952 D13 -1.63410 -0.00141 0.00000 -0.05193 -0.05194 -1.68605 D14 0.53262 -0.00143 0.00000 -0.06703 -0.06704 0.46558 D15 2.60161 -0.00148 0.00000 -0.06628 -0.06625 2.53535 D16 2.55455 -0.00122 0.00000 -0.05205 -0.05211 2.50244 D17 -1.56191 -0.00124 0.00000 -0.06716 -0.06720 -1.62911 D18 0.50707 -0.00129 0.00000 -0.06640 -0.06642 0.44066 D19 0.97280 0.00020 0.00000 0.00633 0.00620 0.97900 D20 -1.99634 -0.00050 0.00000 0.03855 0.03840 -1.95794 D21 3.10769 0.00012 0.00000 0.00662 0.00658 3.11428 D22 0.13855 -0.00058 0.00000 0.03884 0.03878 0.17733 D23 -0.95586 -0.00034 0.00000 0.01367 0.01361 -0.94225 D24 2.35818 -0.00104 0.00000 0.04589 0.04581 2.40399 D25 -1.37696 0.00131 0.00000 -0.01978 -0.01973 -1.39669 D26 2.70512 0.00151 0.00000 -0.02610 -0.02607 2.67904 D27 0.65992 0.00157 0.00000 -0.02657 -0.02654 0.63337 D28 0.52144 0.00132 0.00000 -0.01965 -0.01963 0.50181 D29 -1.67966 0.00152 0.00000 -0.02597 -0.02598 -1.70564 D30 2.55832 0.00158 0.00000 -0.02644 -0.02645 2.53188 D31 2.74747 0.00113 0.00000 -0.01656 -0.01655 2.73093 D32 0.54637 0.00132 0.00000 -0.02288 -0.02289 0.52348 D33 -1.49883 0.00138 0.00000 -0.02335 -0.02336 -1.52219 D34 0.63069 0.00108 0.00000 0.03853 0.03853 0.66922 D35 -1.53097 0.00094 0.00000 0.05050 0.05050 -1.48047 D36 2.70867 0.00100 0.00000 0.05090 0.05089 2.75956 D37 2.83940 0.00072 0.00000 0.03181 0.03181 2.87121 D38 0.67774 0.00059 0.00000 0.04377 0.04377 0.72151 D39 -1.36581 0.00065 0.00000 0.04417 0.04417 -1.32164 D40 -1.27214 0.00082 0.00000 0.03428 0.03429 -1.23785 D41 2.84939 0.00069 0.00000 0.04624 0.04625 2.89563 D42 0.80584 0.00075 0.00000 0.04664 0.04664 0.85248 D43 -1.00686 -0.00016 0.00000 -0.01375 -0.01370 -1.02056 D44 2.19489 -0.00025 0.00000 -0.05489 -0.05490 2.13999 D45 3.09144 0.00018 0.00000 -0.00237 -0.00233 3.08911 D46 0.01001 0.00009 0.00000 -0.04350 -0.04352 -0.03352 D47 0.95764 0.00021 0.00000 -0.00221 -0.00226 0.95538 D48 -2.12379 0.00012 0.00000 -0.04335 -0.04346 -2.16725 D49 2.74063 0.00129 0.00000 -0.02018 -0.02025 2.72038 D50 -1.46066 0.00117 0.00000 -0.02263 -0.02269 -1.48335 D51 0.70058 0.00098 0.00000 -0.01586 -0.01599 0.68460 D52 0.75645 0.00132 0.00000 -0.01254 -0.01255 0.74390 D53 2.83834 0.00120 0.00000 -0.01499 -0.01498 2.82336 D54 -1.28361 0.00101 0.00000 -0.00822 -0.00828 -1.29188 D55 -1.38717 0.00139 0.00000 -0.01736 -0.01738 -1.40456 D56 0.69472 0.00127 0.00000 -0.01981 -0.01982 0.67490 D57 2.85596 0.00108 0.00000 -0.01304 -0.01312 2.84284 D58 0.14516 -0.00048 0.00000 -0.00409 -0.00394 0.14122 D59 -3.04161 -0.00042 0.00000 0.02702 0.02706 -3.01455 D60 -3.12813 0.00001 0.00000 -0.02951 -0.02950 3.12555 D61 -0.03172 0.00008 0.00000 0.00160 0.00150 -0.03022 D62 3.00649 0.00060 0.00000 -0.02953 -0.02933 2.97716 D63 -0.13513 0.00057 0.00000 -0.02787 -0.02779 -0.16292 D64 0.02839 -0.00007 0.00000 0.00060 0.00069 0.02907 D65 -3.11324 -0.00011 0.00000 0.00225 0.00223 -3.11101 D66 3.10734 0.00003 0.00000 0.03599 0.03622 -3.13963 D67 -0.03919 0.00004 0.00000 0.03441 0.03452 -0.00467 D68 0.02324 -0.00005 0.00000 -0.00320 -0.00312 0.02013 D69 -3.12329 -0.00004 0.00000 -0.00478 -0.00482 -3.12810 D70 0.52562 -0.00179 0.00000 0.01447 0.01443 0.54004 D71 2.74047 -0.00214 0.00000 0.02167 0.02167 2.76213 D72 -1.47539 -0.00227 0.00000 0.02094 0.02094 -1.45445 D73 -1.49104 -0.00219 0.00000 0.02048 0.02045 -1.47059 D74 0.72381 -0.00255 0.00000 0.02769 0.02769 0.75150 D75 2.79115 -0.00268 0.00000 0.02695 0.02696 2.81810 D76 2.70123 -0.00201 0.00000 0.02140 0.02135 2.72258 D77 -1.36711 -0.00237 0.00000 0.02861 0.02859 -1.33852 D78 0.70022 -0.00250 0.00000 0.02788 0.02786 0.72809 D79 -0.00460 0.00000 0.00000 0.00360 0.00358 -0.00102 D80 3.14137 -0.00001 0.00000 0.00500 0.00508 -3.13673 D81 -0.01319 0.00004 0.00000 -0.00271 -0.00275 -0.01593 D82 3.12844 0.00007 0.00000 -0.00418 -0.00412 3.12432 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.131617 0.001800 NO RMS Displacement 0.024316 0.001200 NO Predicted change in Energy= 1.175285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029482 -0.177448 0.080670 2 6 0 0.028023 0.039477 1.630878 3 6 0 2.472552 0.020206 0.647155 4 6 0 1.391819 0.145669 -0.481924 5 1 0 -0.285280 -1.208862 -0.122762 6 1 0 -0.777031 0.458497 -0.377126 7 1 0 1.628782 -0.500808 -1.316102 8 1 0 1.422216 1.166855 -0.842316 9 6 0 0.914213 -1.082026 2.064335 10 6 0 2.104416 -1.146728 1.502038 11 1 0 3.469418 -0.027420 0.237342 12 1 0 -0.938859 0.017982 2.109070 13 6 0 2.272107 1.222092 1.635561 14 1 0 2.686665 0.918703 2.588200 15 1 0 2.775222 2.128069 1.322902 16 6 0 0.747917 1.424223 1.789764 17 1 0 0.491668 1.948964 2.699589 18 1 0 0.395459 2.027220 0.961643 19 6 0 2.775557 -2.404756 1.910719 20 6 0 0.682375 -2.312993 2.859034 21 8 0 1.855691 -3.063512 2.731977 22 8 0 3.845266 -2.853203 1.652370 23 8 0 -0.250829 -2.680446 3.496539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566369 0.000000 3 C 2.572965 2.635110 0.000000 4 C 1.562374 2.516972 1.567975 0.000000 5 H 1.081958 2.175262 3.115930 2.185501 0.000000 6 H 1.082974 2.203582 3.435264 2.193799 1.756874 7 H 2.192116 3.396915 2.199496 1.081637 2.364114 8 H 2.183227 3.054741 2.153261 1.083341 3.012862 9 C 2.375658 1.493649 2.377339 2.866842 2.497652 10 C 2.741042 2.394805 1.492677 2.472689 2.890412 11 H 3.505618 3.713437 1.078867 2.205384 3.952624 12 H 2.231494 1.078884 3.711459 3.487351 2.629332 13 C 3.110259 2.536633 1.568966 2.533246 3.942266 14 H 3.855737 2.959371 2.149604 3.420507 4.550638 15 H 3.837306 3.464703 2.234128 3.016804 4.753076 16 C 2.467935 1.568761 2.500237 2.685121 3.414439 17 H 3.413498 2.236794 3.443327 3.766188 4.305947 18 H 2.411897 2.129320 2.905396 2.572324 3.480168 19 C 4.022217 3.688025 2.751154 3.760870 3.864444 20 C 3.575836 2.733251 3.679805 4.208365 3.323638 21 O 4.348870 3.765810 3.773104 4.565433 4.021569 22 O 4.964230 4.789510 3.339353 4.423557 4.787104 23 O 4.240537 3.310050 4.778003 5.149115 3.907184 6 7 8 9 10 6 H 0.000000 7 H 2.754973 0.000000 8 H 2.356874 1.745922 0.000000 9 C 3.345781 3.503681 3.710008 0.000000 10 C 3.796148 2.930077 3.363638 1.317933 0.000000 11 H 4.318103 2.454633 2.604418 3.313483 2.171528 12 H 2.530102 4.312045 3.950350 2.155434 3.314598 13 C 3.732456 3.477724 2.620160 2.708631 2.378498 14 H 4.582809 4.286923 3.664540 2.723773 2.405154 15 H 4.277390 3.897391 2.728136 3.783885 3.347591 16 C 2.820196 3.758732 2.729242 2.526722 2.921072 17 H 3.646542 4.839441 3.744690 3.125538 3.690310 18 H 2.372325 3.619411 2.246937 3.339527 3.645066 19 C 5.104246 3.918225 4.708199 2.288627 1.483269 20 C 4.503749 4.648813 5.133878 1.483434 2.285567 21 O 5.385378 4.796445 5.555131 2.293123 2.290999 22 O 6.037536 4.388439 5.315591 3.449327 2.442380 23 O 5.013495 5.607609 6.035434 2.442023 3.446376 11 12 13 14 15 11 H 0.000000 12 H 4.789398 0.000000 13 C 2.224826 3.461848 0.000000 14 H 2.652241 3.766336 1.082324 0.000000 15 H 2.511270 4.343377 1.082440 1.752538 0.000000 16 C 3.453092 2.219163 1.545247 2.156801 2.196207 17 H 4.340017 2.474633 2.197831 2.427315 2.672446 18 H 3.767676 2.670960 2.150396 3.020616 2.409140 19 C 2.988872 4.439132 3.671947 3.392972 4.570780 20 C 4.456985 2.936715 4.064598 3.812399 5.144195 21 O 4.247960 4.206320 4.443189 4.070531 5.457430 22 O 3.182548 5.598226 4.368425 4.055294 5.105547 23 O 5.612588 3.111265 5.005821 4.733690 6.083050 16 17 18 19 20 16 C 0.000000 17 H 1.081110 0.000000 18 H 1.083336 1.742366 0.000000 19 C 4.334401 4.979291 5.119377 0.000000 20 C 3.887727 4.269200 4.745510 2.299811 0.000000 21 O 4.717488 5.194855 5.584076 1.398062 1.398603 22 O 5.282880 5.950134 6.016378 1.188329 3.428082 23 O 4.556192 4.755824 5.385675 3.427804 1.188404 21 22 23 21 O 0.000000 22 O 2.273366 0.000000 23 O 2.273482 4.495420 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 -1.617520 0.757885 1.370371 2 6 0 -1.098363 1.306372 -0.001908 3 6 0 -1.078842 -1.328449 -0.035753 4 6 0 -1.894146 -0.768065 1.180714 5 1 0 -0.854353 0.907705 2.122542 6 1 0 -2.515856 1.274478 1.684944 7 1 0 -1.661659 -1.313981 2.085071 8 1 0 -2.943441 -0.928343 0.964106 9 6 0 0.238665 0.649088 -0.108309 10 6 0 0.258980 -0.666411 -0.030858 11 1 0 -1.040023 -2.406546 -0.023269 12 1 0 -1.040503 2.382798 -0.046060 13 6 0 -1.720622 -0.752580 -1.346535 14 1 0 -0.950768 -0.768270 -2.107129 15 1 0 -2.561521 -1.331067 -1.706975 16 6 0 -2.105772 0.713897 -1.048385 17 1 0 -2.201306 1.306012 -1.947869 18 1 0 -3.070069 0.722642 -0.554754 19 6 0 1.664953 -1.135967 0.022439 20 6 0 1.630197 1.161706 -0.070416 21 8 0 2.442875 0.025372 -0.004145 22 8 0 2.135593 -2.225446 0.082945 23 8 0 2.068322 2.266289 -0.086147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886274 0.7961304 0.6095397 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5696246781 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.702388138 A.U. after 13 cycles Convg = 0.3505D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002031528 -0.000929592 0.000164274 2 6 -0.000006838 0.000380040 -0.000227419 3 6 -0.000261311 0.000274934 0.001603144 4 6 0.000664522 0.000601935 -0.001067177 5 1 -0.001594582 0.000817520 -0.001613398 6 1 0.000599264 0.001390036 0.001057613 7 1 0.000345443 -0.001552232 0.001239861 8 1 -0.000027271 -0.000973187 -0.001979719 9 6 -0.000428825 -0.001881166 -0.002111994 10 6 -0.001125730 -0.000560730 -0.001277979 11 1 0.000584483 -0.000725685 0.001429996 12 1 -0.001085551 -0.000150969 -0.002106592 13 6 -0.000255778 -0.002406228 0.002296036 14 1 0.002525399 0.004758014 0.000365694 15 1 -0.002269257 -0.000446483 -0.004845251 16 6 -0.000848995 0.000456594 -0.002214605 17 1 0.001559395 -0.004657925 0.003190462 18 1 -0.001052918 0.004153623 0.003794817 19 6 0.000364089 0.000400820 0.000460471 20 6 0.000458877 0.001049261 0.001917985 21 8 -0.000036552 0.000141551 0.000252132 22 8 0.000015302 -0.000020427 -0.000066161 23 8 -0.000154695 -0.000119702 -0.000262189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845251 RMS 0.001684008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002799681 RMS 0.000847098 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 12 13 14 16 17 18 Eigenvalues --- 0.00522 0.00633 0.00643 0.01514 0.01519 Eigenvalues --- 0.02157 0.02373 0.02398 0.03145 0.03250 Eigenvalues --- 0.04584 0.04656 0.04674 0.04772 0.04901 Eigenvalues --- 0.05014 0.05020 0.05665 0.05837 0.06957 Eigenvalues --- 0.07764 0.07773 0.08278 0.08287 0.09005 Eigenvalues --- 0.09031 0.09499 0.09771 0.11180 0.11272 Eigenvalues --- 0.11536 0.12315 0.14651 0.15827 0.21508 Eigenvalues --- 0.22164 0.23112 0.23437 0.23931 0.24663 Eigenvalues --- 0.25588 0.26332 0.27524 0.27835 0.28566 Eigenvalues --- 0.30000 0.33831 0.35195 0.36411 0.36806 Eigenvalues --- 0.36969 0.37119 0.37371 0.37686 0.37781 Eigenvalues --- 0.37820 0.38063 0.38085 0.38309 0.38531 Eigenvalues --- 0.59420 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00420 -0.01949 0.00034 -0.00029 -0.00441 R6 R7 R8 R9 R10 1 0.00005 -0.00342 -0.00180 0.00094 -0.00010 R11 R12 R13 R14 R15 1 -0.00217 -0.00072 0.00008 -0.00069 -0.00041 R16 R17 R18 R19 R20 1 -0.00020 -0.00052 0.00063 0.01922 0.00021 R21 R22 R23 R24 R25 1 0.00011 0.00035 0.00010 0.00022 -0.00012 A1 A2 A3 A4 A5 1 -0.00070 -0.02534 0.02524 -0.01160 0.01258 A6 A7 A8 A9 A10 1 -0.00100 0.00010 -0.00846 0.03611 0.01385 A11 A12 A13 A14 A15 1 -0.02887 -0.01088 0.04083 0.01191 -0.04750 A16 A17 A18 A19 A20 1 -0.01397 -0.00064 0.00734 -0.01505 0.01708 A21 A22 A23 A24 A25 1 -0.01426 0.03702 -0.02418 -0.00201 -0.01477 A26 A27 A28 A29 A30 1 0.02684 0.00186 0.01671 -0.01697 -0.00126 A31 A32 A33 A34 A35 1 0.01903 -0.02142 0.00622 0.00467 0.00879 A36 A37 A38 A39 A40 1 -0.01472 0.01607 -0.02422 0.01098 -0.01704 A41 A42 A43 A44 A45 1 0.01360 0.00399 0.00031 -0.00011 -0.00017 A46 A47 A48 A49 D1 1 -0.00128 0.00127 0.00002 0.00031 -0.06462 D2 D3 D4 D5 D6 1 -0.07705 -0.08335 -0.09268 -0.10510 -0.11141 D7 D8 D9 D10 D11 1 -0.09462 -0.10704 -0.11335 0.10961 0.15824 D12 D13 D14 D15 D16 1 0.15737 0.14678 0.19541 0.19454 0.14749 D17 D18 D19 D20 D21 1 0.19612 0.19525 -0.01890 -0.11615 -0.02187 D22 D23 D24 D25 D26 1 -0.11913 -0.04931 -0.14657 0.08765 0.11573 D27 D28 D29 D30 D31 1 0.11684 0.09424 0.12231 0.12342 0.08033 D32 D33 D34 D35 D36 1 0.10840 0.10951 -0.11315 -0.15024 -0.15373 D37 D38 D39 D40 D41 1 -0.09330 -0.13039 -0.13388 -0.10939 -0.14649 D42 D43 D44 D45 D46 1 -0.14998 0.04514 0.16360 0.00808 0.12654 D47 D48 D49 D50 D51 1 0.00701 0.12547 0.10590 0.11176 0.08337 D52 D53 D54 D55 D56 1 0.07821 0.08407 0.05568 0.09162 0.09748 D57 D58 D59 D60 D61 1 0.06909 0.00594 -0.08285 0.08415 -0.00463 D62 D63 D64 D65 D66 1 0.08835 0.08313 -0.00190 -0.00712 -0.10392 D67 D68 D69 D70 D71 1 -0.09954 0.00942 0.01379 -0.08577 -0.11785 D72 D73 D74 D75 D76 1 -0.11435 -0.11563 -0.14770 -0.14421 -0.11804 D77 D78 D79 D80 D81 1 -0.15012 -0.14663 -0.01069 -0.01457 0.00812 D82 1 0.01275 RFO step: Lambda0=6.850069980D-03 Lambda=-6.97445458D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.138 Iteration 1 RMS(Cart)= 0.02365334 RMS(Int)= 0.00041265 Iteration 2 RMS(Cart)= 0.00049135 RMS(Int)= 0.00007047 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96001 0.00067 0.00000 -0.00259 -0.00257 2.95744 R2 2.95246 0.00015 0.00000 0.00608 0.00611 2.95857 R3 2.04460 -0.00010 0.00000 -0.00006 -0.00006 2.04454 R4 2.04652 -0.00004 0.00000 0.00010 0.00010 2.04662 R5 2.82259 0.00044 0.00000 0.00075 0.00076 2.82335 R6 2.03880 0.00004 0.00000 0.00009 0.00009 2.03889 R7 2.96453 0.00057 0.00000 0.00028 0.00024 2.96477 R8 2.96304 0.00060 0.00000 -0.00018 -0.00019 2.96285 R9 2.82075 -0.00013 0.00000 -0.00058 -0.00058 2.82017 R10 2.03876 0.00003 0.00000 0.00013 0.00013 2.03889 R11 2.96492 0.00085 0.00000 -0.00096 -0.00098 2.96394 R12 2.04400 0.00005 0.00000 0.00024 0.00024 2.04424 R13 2.04722 -0.00026 0.00000 0.00012 0.00012 2.04734 R14 2.49053 -0.00015 0.00000 0.00006 0.00012 2.49066 R15 2.80328 -0.00001 0.00000 0.00017 0.00018 2.80347 R16 2.80297 -0.00004 0.00000 0.00013 0.00015 2.80312 R17 2.04530 -0.00004 0.00000 0.00017 0.00017 2.04547 R18 2.04551 -0.00003 0.00000 -0.00013 -0.00013 2.04539 R19 2.92009 0.00017 0.00000 -0.00453 -0.00454 2.91555 R20 2.04300 0.00005 0.00000 -0.00002 -0.00002 2.04298 R21 2.04721 -0.00025 0.00000 0.00014 0.00014 2.04735 R22 2.64195 0.00015 0.00000 -0.00015 -0.00018 2.64177 R23 2.24562 0.00004 0.00000 -0.00003 -0.00003 2.24558 R24 2.64298 -0.00004 0.00000 -0.00007 -0.00011 2.64287 R25 2.24576 0.00002 0.00000 0.00002 0.00002 2.24578 A1 1.86956 0.00027 0.00000 0.00234 0.00199 1.87154 A2 1.90369 0.00006 0.00000 0.00847 0.00851 1.91220 A3 1.94161 -0.00014 0.00000 -0.01006 -0.00995 1.93167 A4 1.92252 -0.00015 0.00000 0.00409 0.00416 1.92669 A5 1.93295 0.00008 0.00000 -0.00459 -0.00454 1.92840 A6 1.89348 -0.00012 0.00000 0.00006 0.00004 1.89352 A7 1.77726 -0.00012 0.00000 0.00272 0.00274 1.78001 A8 1.98558 -0.00013 0.00000 0.00084 0.00093 1.98651 A9 1.81247 0.00076 0.00000 -0.00904 -0.00914 1.80333 A10 1.96940 0.00029 0.00000 -0.00406 -0.00410 1.96530 A11 1.94026 -0.00054 0.00000 0.00678 0.00682 1.94708 A12 1.96487 -0.00023 0.00000 0.00256 0.00256 1.96743 A13 1.88071 -0.00014 0.00000 -0.01266 -0.01280 1.86791 A14 1.94644 -0.00006 0.00000 -0.00341 -0.00332 1.94312 A15 1.87998 0.00032 0.00000 0.01399 0.01392 1.89390 A16 1.99426 -0.00011 0.00000 0.00347 0.00340 1.99766 A17 1.77886 0.00007 0.00000 0.00304 0.00321 1.78207 A18 1.97269 -0.00005 0.00000 -0.00361 -0.00362 1.96907 A19 1.92962 -0.00003 0.00000 0.00499 0.00462 1.93424 A20 1.93200 0.00020 0.00000 -0.00598 -0.00590 1.92610 A21 1.91799 -0.00016 0.00000 0.00466 0.00468 1.92267 A22 1.93534 -0.00006 0.00000 -0.01258 -0.01246 1.92288 A23 1.87092 0.00011 0.00000 0.00817 0.00820 1.87911 A24 1.87621 -0.00007 0.00000 0.00123 0.00123 1.87744 A25 2.03628 0.00022 0.00000 0.00428 0.00420 2.04047 A26 2.32650 -0.00022 0.00000 -0.00711 -0.00721 2.31929 A27 1.90600 0.00012 0.00000 -0.00047 -0.00049 1.90552 A28 2.01385 0.00008 0.00000 -0.00420 -0.00433 2.00952 A29 2.35925 -0.00007 0.00000 0.00431 0.00405 2.36330 A30 1.90997 -0.00001 0.00000 0.00036 0.00030 1.91027 A31 1.86589 0.00019 0.00000 -0.00362 -0.00361 1.86227 A32 1.98210 -0.00033 0.00000 0.00249 0.00256 1.98466 A33 1.86407 0.00040 0.00000 0.00100 0.00086 1.86493 A34 1.88685 -0.00003 0.00000 -0.00142 -0.00143 1.88542 A35 1.90354 0.00007 0.00000 -0.00141 -0.00132 1.90223 A36 1.95822 -0.00027 0.00000 0.00254 0.00251 1.96073 A37 1.90400 0.00016 0.00000 -0.00276 -0.00279 1.90120 A38 1.98767 -0.00037 0.00000 0.00400 0.00403 1.99170 A39 1.83859 0.00037 0.00000 -0.00158 -0.00160 1.83698 A40 1.96196 -0.00006 0.00000 0.00317 0.00320 1.96516 A41 1.89382 0.00001 0.00000 -0.00318 -0.00321 1.89062 A42 1.87133 -0.00006 0.00000 -0.00027 -0.00027 1.87106 A43 1.83774 -0.00004 0.00000 -0.00009 -0.00004 1.83769 A44 2.30161 -0.00001 0.00000 0.00001 -0.00001 2.30160 A45 2.14382 0.00005 0.00000 0.00007 0.00005 2.14386 A46 1.83953 -0.00008 0.00000 0.00033 0.00036 1.83989 A47 2.30054 0.00000 0.00000 -0.00034 -0.00035 2.30019 A48 2.14311 0.00008 0.00000 0.00001 -0.00001 2.14310 A49 1.93102 0.00001 0.00000 -0.00007 -0.00008 1.93094 D1 -1.19846 0.00079 0.00000 0.02671 0.02668 -1.17178 D2 2.96060 0.00059 0.00000 0.02943 0.02939 2.98998 D3 0.81863 0.00043 0.00000 0.03195 0.03190 0.85053 D4 0.88204 0.00080 0.00000 0.03753 0.03752 0.91955 D5 -1.24209 0.00059 0.00000 0.04025 0.04022 -1.20187 D6 2.89913 0.00043 0.00000 0.04277 0.04274 2.94187 D7 2.97002 0.00060 0.00000 0.03683 0.03684 3.00686 D8 0.84589 0.00040 0.00000 0.03954 0.03954 0.88544 D9 -1.29608 0.00024 0.00000 0.04207 0.04206 -1.25401 D10 0.38227 -0.00099 0.00000 -0.04337 -0.04341 0.33886 D11 2.53390 -0.00095 0.00000 -0.06011 -0.06015 2.47376 D12 -1.67952 -0.00101 0.00000 -0.05936 -0.05936 -1.73887 D13 -1.68605 -0.00114 0.00000 -0.05714 -0.05714 -1.74319 D14 0.46558 -0.00110 0.00000 -0.07388 -0.07388 0.39170 D15 2.53535 -0.00116 0.00000 -0.07312 -0.07309 2.46226 D16 2.50244 -0.00094 0.00000 -0.05691 -0.05696 2.44548 D17 -1.62911 -0.00090 0.00000 -0.07365 -0.07370 -1.70281 D18 0.44066 -0.00096 0.00000 -0.07290 -0.07291 0.36775 D19 0.97900 0.00015 0.00000 0.00635 0.00622 0.98522 D20 -1.95794 -0.00071 0.00000 0.02940 0.02926 -1.92868 D21 3.11428 0.00007 0.00000 0.00699 0.00694 3.12122 D22 0.17733 -0.00080 0.00000 0.03003 0.02999 0.20731 D23 -0.94225 -0.00045 0.00000 0.01278 0.01274 -0.92951 D24 2.40399 -0.00131 0.00000 0.03583 0.03578 2.43977 D25 -1.39669 0.00141 0.00000 -0.01678 -0.01669 -1.41339 D26 2.67904 0.00164 0.00000 -0.02180 -0.02176 2.65728 D27 0.63337 0.00169 0.00000 -0.02261 -0.02257 0.61081 D28 0.50181 0.00144 0.00000 -0.01546 -0.01544 0.48637 D29 -1.70564 0.00167 0.00000 -0.02049 -0.02051 -1.72615 D30 2.53188 0.00171 0.00000 -0.02129 -0.02131 2.51056 D31 2.73093 0.00120 0.00000 -0.01328 -0.01325 2.71768 D32 0.52348 0.00144 0.00000 -0.01830 -0.01831 0.50517 D33 -1.52219 0.00148 0.00000 -0.01911 -0.01912 -1.54131 D34 0.66922 0.00082 0.00000 0.04089 0.04088 0.71010 D35 -1.48047 0.00063 0.00000 0.05381 0.05380 -1.42667 D36 2.75956 0.00068 0.00000 0.05436 0.05434 2.81390 D37 2.87121 0.00053 0.00000 0.03383 0.03384 2.90505 D38 0.72151 0.00034 0.00000 0.04675 0.04676 0.76828 D39 -1.32164 0.00039 0.00000 0.04730 0.04731 -1.27433 D40 -1.23785 0.00065 0.00000 0.03681 0.03683 -1.20103 D41 2.89563 0.00046 0.00000 0.04973 0.04975 2.94539 D42 0.85248 0.00051 0.00000 0.05028 0.05029 0.90277 D43 -1.02056 -0.00006 0.00000 -0.01260 -0.01252 -1.03308 D44 2.13999 0.00004 0.00000 -0.04862 -0.04859 2.09140 D45 3.08911 0.00020 0.00000 -0.00088 -0.00083 3.08828 D46 -0.03352 0.00031 0.00000 -0.03690 -0.03690 -0.07042 D47 0.95538 0.00028 0.00000 -0.00036 -0.00038 0.95500 D48 -2.16725 0.00038 0.00000 -0.03638 -0.03645 -2.20370 D49 2.72038 0.00137 0.00000 -0.01674 -0.01682 2.70356 D50 -1.48335 0.00126 0.00000 -0.01944 -0.01951 -1.50285 D51 0.68460 0.00099 0.00000 -0.01382 -0.01395 0.67064 D52 0.74390 0.00137 0.00000 -0.00912 -0.00913 0.73477 D53 2.82336 0.00126 0.00000 -0.01183 -0.01182 2.81154 D54 -1.29188 0.00100 0.00000 -0.00621 -0.00627 -1.29815 D55 -1.40456 0.00149 0.00000 -0.01337 -0.01339 -1.41794 D56 0.67490 0.00138 0.00000 -0.01607 -0.01608 0.65883 D57 2.84284 0.00112 0.00000 -0.01045 -0.01052 2.83232 D58 0.14122 -0.00046 0.00000 -0.00576 -0.00565 0.13557 D59 -3.01455 -0.00054 0.00000 0.02122 0.02126 -2.99328 D60 3.12555 0.00016 0.00000 -0.02440 -0.02440 3.10114 D61 -0.03022 0.00008 0.00000 0.00258 0.00251 -0.02771 D62 2.97716 0.00074 0.00000 -0.02185 -0.02174 2.95542 D63 -0.16292 0.00072 0.00000 -0.02024 -0.02020 -0.18312 D64 0.02907 -0.00009 0.00000 -0.00055 -0.00048 0.02859 D65 -3.11101 -0.00011 0.00000 0.00106 0.00105 -3.10996 D66 -3.13963 -0.00015 0.00000 0.03082 0.03100 -3.10863 D67 -0.00467 -0.00011 0.00000 0.02976 0.02985 0.02518 D68 0.02013 -0.00005 0.00000 -0.00364 -0.00359 0.01654 D69 -3.12810 -0.00001 0.00000 -0.00471 -0.00474 -3.13284 D70 0.54004 -0.00181 0.00000 0.01015 0.01010 0.55015 D71 2.76213 -0.00222 0.00000 0.01563 0.01563 2.77776 D72 -1.45445 -0.00233 0.00000 0.01514 0.01513 -1.43932 D73 -1.47059 -0.00228 0.00000 0.01456 0.01452 -1.45607 D74 0.75150 -0.00269 0.00000 0.02004 0.02005 0.77155 D75 2.81810 -0.00280 0.00000 0.01955 0.01956 2.83766 D76 2.72258 -0.00212 0.00000 0.01567 0.01561 2.73819 D77 -1.33852 -0.00253 0.00000 0.02116 0.02114 -1.31738 D78 0.72809 -0.00264 0.00000 0.02066 0.02064 0.74873 D79 -0.00102 -0.00001 0.00000 0.00329 0.00328 0.00226 D80 -3.13673 -0.00004 0.00000 0.00423 0.00430 -3.13243 D81 -0.01593 0.00006 0.00000 -0.00186 -0.00188 -0.01782 D82 3.12432 0.00008 0.00000 -0.00328 -0.00325 3.12107 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.134254 0.001800 NO RMS Displacement 0.023690 0.001200 NO Predicted change in Energy= 2.241117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032602 -0.170042 0.093846 2 6 0 0.032763 0.042451 1.642982 3 6 0 2.476319 0.032928 0.658410 4 6 0 1.396592 0.121461 -0.474983 5 1 0 -0.322558 -1.190230 -0.119937 6 1 0 -0.761348 0.494976 -0.352950 7 1 0 1.633474 -0.571852 -1.270861 8 1 0 1.436580 1.121526 -0.889757 9 6 0 0.925173 -1.076261 2.072253 10 6 0 2.117335 -1.136342 1.513453 11 1 0 3.473681 -0.002952 0.248429 12 1 0 -0.930700 0.013717 2.127757 13 6 0 2.265838 1.236497 1.641849 14 1 0 2.674464 0.932810 2.597054 15 1 0 2.770835 2.143169 1.334519 16 6 0 0.742636 1.434085 1.787387 17 1 0 0.477770 1.973957 2.685810 18 1 0 0.393367 2.020825 0.946243 19 6 0 2.779035 -2.407380 1.896774 20 6 0 0.684129 -2.321736 2.841379 21 8 0 1.853668 -3.076121 2.703489 22 8 0 3.845332 -2.858571 1.629340 23 8 0 -0.253898 -2.697159 3.467072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565007 0.000000 3 C 2.579654 2.634471 0.000000 4 C 1.565610 2.520326 1.567874 0.000000 5 H 1.081924 2.180284 3.152087 2.191362 0.000000 6 H 1.083026 2.195252 3.423277 2.193424 1.756915 7 H 2.190818 3.380846 2.190487 1.081766 2.352250 8 H 2.189547 3.090286 2.159381 1.083405 3.005230 9 C 2.377533 1.494051 2.373881 2.853977 2.524979 10 C 2.751590 2.398285 1.492367 2.460775 2.936656 11 H 3.513664 3.713052 1.078935 2.202976 3.994590 12 H 2.230952 1.078932 3.710408 3.493158 2.621346 13 C 3.107651 2.532266 1.568450 2.545559 3.961400 14 H 3.848447 2.946452 2.146483 3.424713 4.568532 15 H 3.840505 3.464853 2.235393 3.041405 4.774524 16 C 2.458110 1.568891 2.498698 2.696101 3.414609 17 H 3.402277 2.239695 3.445597 3.777113 4.304047 18 H 2.389128 2.128249 2.893661 2.575641 3.458347 19 C 4.020141 3.688915 2.753232 3.732481 3.894671 20 C 3.562643 2.729435 3.677192 4.180319 3.326126 21 O 4.337458 3.763757 3.773093 4.531680 4.032900 22 O 4.962288 4.790804 3.343301 4.393756 4.818157 23 O 4.220657 3.303777 4.774520 5.119426 3.891296 6 7 8 9 10 6 H 0.000000 7 H 2.777743 0.000000 8 H 2.347682 1.746865 0.000000 9 C 3.345855 3.454349 3.723615 0.000000 10 C 3.798878 2.881870 3.367018 1.317998 0.000000 11 H 4.306397 2.453212 2.590308 3.312585 2.173599 12 H 2.532627 4.297498 3.992073 2.152997 3.315196 13 C 3.700396 3.486243 2.666443 2.707671 2.380946 14 H 4.549618 4.278836 3.704838 2.715107 2.401244 15 H 4.247400 3.931022 2.787723 3.783577 3.348772 16 C 2.779377 3.764340 2.783227 2.533044 2.927786 17 H 3.599564 4.844795 3.798767 3.143318 3.706285 18 H 2.312895 3.629792 2.295197 3.338063 3.641634 19 C 5.100906 3.836064 4.692560 2.288990 1.483348 20 C 4.497445 4.568792 5.132603 1.483531 2.285307 21 O 5.378927 4.702691 5.541265 2.293469 2.290949 22 O 6.033013 4.304946 5.290473 3.449657 2.442432 23 O 5.003978 5.525134 6.035067 2.441933 3.446088 11 12 13 14 15 11 H 0.000000 12 H 4.788603 0.000000 13 C 2.221877 3.456755 0.000000 14 H 2.651497 3.749957 1.082414 0.000000 15 H 2.505877 4.343404 1.082371 1.751643 0.000000 16 C 3.448488 2.221115 1.542843 2.153787 2.195787 17 H 4.338717 2.477449 2.197927 2.432556 2.666977 18 H 3.751127 2.679107 2.145969 3.018669 2.412070 19 C 2.996807 4.435898 3.688659 3.414410 4.585161 20 C 4.458895 2.927673 4.074518 3.822721 5.153673 21 O 4.253955 4.198960 4.460453 4.093478 5.473232 22 O 3.193681 5.595439 4.389139 4.084356 5.124341 23 O 5.613667 3.098495 5.015392 4.744355 6.093075 16 17 18 19 20 16 C 0.000000 17 H 1.081101 0.000000 18 H 1.083409 1.742244 0.000000 19 C 4.349223 5.011438 5.118977 0.000000 20 C 3.901348 4.303459 4.746991 2.299618 0.000000 21 O 4.734511 5.234185 5.585629 1.397965 1.398546 22 O 5.298924 5.984139 6.015911 1.188312 3.427891 23 O 4.569639 4.792184 5.388219 3.427607 1.188415 21 22 23 21 O 0.000000 22 O 2.273291 0.000000 23 O 2.273435 4.495220 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 -1.607299 0.761105 1.370472 2 6 0 -1.102735 1.302032 -0.008680 3 6 0 -1.075240 -1.332107 -0.040199 4 6 0 -1.849425 -0.776791 1.204988 5 1 0 -0.857260 0.945250 2.128160 6 1 0 -2.522644 1.259450 1.664992 7 1 0 -1.544956 -1.304041 2.099149 8 1 0 -2.903558 -0.974471 1.051714 9 6 0 0.234172 0.645989 -0.128992 10 6 0 0.261939 -0.669604 -0.054404 11 1 0 -1.039439 -2.410411 -0.031261 12 1 0 -1.042646 2.378110 -0.059075 13 6 0 -1.741374 -0.756341 -1.338195 14 1 0 -0.979938 -0.762318 -2.107480 15 1 0 -2.580432 -1.340909 -1.692865 16 6 0 -2.132417 0.704001 -1.030214 17 1 0 -2.262117 1.296814 -1.924937 18 1 0 -3.081834 0.699570 -0.508329 19 6 0 1.670097 -1.130866 0.013765 20 6 0 1.622461 1.166444 -0.077554 21 8 0 2.441324 0.034948 -0.006077 22 8 0 2.146421 -2.217443 0.081232 23 8 0 2.053974 2.273718 -0.085903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879535 0.7968574 0.6099288 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6022026027 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.702169501 A.U. after 13 cycles Convg = 0.2581D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100172 -0.000521916 -0.000176974 2 6 0.000008880 0.000523810 -0.000051205 3 6 0.000121770 0.000281857 0.001735628 4 6 0.000489523 0.000295817 -0.001220100 5 1 -0.001017613 0.000638232 -0.001137220 6 1 0.000319670 0.000710093 0.000699071 7 1 0.000329542 -0.000804198 0.000733453 8 1 -0.000185828 -0.000797471 -0.001198735 9 6 -0.000717795 -0.002192334 -0.002411666 10 6 -0.001848497 -0.000743751 -0.001769193 11 1 0.000569542 -0.001194384 0.001404392 12 1 -0.001229765 0.000136118 -0.002348180 13 6 0.000103310 -0.002495611 0.002349934 14 1 0.002612344 0.004892432 0.000405882 15 1 -0.002363903 -0.000448903 -0.005091699 16 6 -0.000752894 0.000350785 -0.002247262 17 1 0.001695372 -0.004799316 0.003447988 18 1 -0.001188799 0.004333928 0.003840463 19 6 0.000612737 0.000637754 0.000877011 20 6 0.000518528 0.001212451 0.002285642 21 8 0.000005447 0.000167126 0.000298847 22 8 -0.000005461 -0.000045211 -0.000117613 23 8 -0.000176282 -0.000137308 -0.000308466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091699 RMS 0.001735508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002869281 RMS 0.000852894 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 13 17 18 19 Eigenvalues --- 0.00516 0.00634 0.00637 0.01513 0.01519 Eigenvalues --- 0.02157 0.02373 0.02398 0.03144 0.03249 Eigenvalues --- 0.04584 0.04656 0.04674 0.04771 0.04904 Eigenvalues --- 0.05014 0.05020 0.05666 0.05837 0.06957 Eigenvalues --- 0.07764 0.07773 0.08278 0.08287 0.09006 Eigenvalues --- 0.09032 0.09494 0.09771 0.11177 0.11252 Eigenvalues --- 0.11536 0.12313 0.14635 0.15732 0.21492 Eigenvalues --- 0.22157 0.23112 0.23410 0.23938 0.24770 Eigenvalues --- 0.25589 0.26336 0.27515 0.27868 0.28617 Eigenvalues --- 0.29990 0.33836 0.35197 0.36388 0.36806 Eigenvalues --- 0.36969 0.37119 0.37371 0.37687 0.37781 Eigenvalues --- 0.37821 0.38063 0.38085 0.38309 0.38531 Eigenvalues --- 0.59441 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00513 -0.01871 0.00034 -0.00006 -0.00373 R6 R7 R8 R9 R10 1 -0.00005 -0.00391 -0.00166 0.00008 -0.00019 R11 R12 R13 R14 R15 1 -0.00034 -0.00093 0.00019 -0.00057 -0.00038 R16 R17 R18 R19 R20 1 -0.00039 -0.00060 0.00057 0.01721 0.00016 R21 R22 R23 R24 R25 1 0.00004 0.00043 0.00008 0.00016 -0.00009 A1 A2 A3 A4 A5 1 -0.00220 -0.02734 0.02886 -0.01183 0.01192 A6 A7 A8 A9 A10 1 0.00019 -0.00545 -0.00624 0.03370 0.01320 A11 A12 A13 A14 A15 1 -0.02393 -0.00998 0.04291 0.01194 -0.05123 A16 A17 A18 A19 A20 1 -0.01285 -0.00106 0.00818 -0.01480 0.01824 A21 A22 A23 A24 A25 1 -0.01571 0.04191 -0.02893 -0.00143 -0.01428 A26 A27 A28 A29 A30 1 0.02438 0.00136 0.01594 -0.01390 -0.00081 A31 A32 A33 A34 A35 1 0.01686 -0.01759 0.00391 0.00457 0.00704 A36 A37 A38 A39 A40 1 -0.01247 0.01354 -0.01985 0.00836 -0.01468 A41 A42 A43 A44 A45 1 0.01313 0.00255 0.00008 0.00012 -0.00017 A46 A47 A48 A49 D1 1 -0.00106 0.00115 -0.00008 0.00031 -0.07842 D2 D3 D4 D5 D6 1 -0.08762 -0.09458 -0.10925 -0.11845 -0.12541 D7 D8 D9 D10 D11 1 -0.10841 -0.11761 -0.12457 0.12970 0.18525 D12 D13 D14 D15 D16 1 0.18501 0.17068 0.22623 0.22600 0.17039 D17 D18 D19 D20 D21 1 0.22594 0.22570 -0.01951 -0.09074 -0.02362 D22 D23 D24 D25 D26 1 -0.09485 -0.04631 -0.11754 0.07502 0.09872 D27 D28 D29 D30 D31 1 0.10089 0.07637 0.10007 0.10224 0.06608 D32 D33 D34 D35 D36 1 0.08977 0.09194 -0.12554 -0.16728 -0.17178 D37 D38 D39 D40 D41 1 -0.10375 -0.14549 -0.14999 -0.12151 -0.16325 D42 D43 D44 D45 D46 1 -0.16774 0.04180 0.14820 0.00275 0.10916 D47 D48 D49 D50 D51 1 0.00040 0.10681 0.09191 0.09853 0.07367 D52 D53 D54 D55 D56 1 0.06351 0.07013 0.04527 0.07537 0.08200 D57 D58 D59 D60 D61 1 0.05714 0.01311 -0.06594 0.07173 -0.00732 D62 D63 D64 D65 D66 1 0.06668 0.06183 0.00131 -0.00354 -0.09171 D67 D68 D69 D70 D71 1 -0.08848 0.01058 0.01380 -0.06652 -0.09309 D72 D73 D74 D75 D76 1 -0.09019 -0.09171 -0.11828 -0.11539 -0.09429 D77 D78 D79 D80 D81 1 -0.12086 -0.11796 -0.00972 -0.01258 0.00565 D82 1 0.00996 RFO step: Lambda0=6.823238280D-03 Lambda=-7.03293590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.02323967 RMS(Int)= 0.00044894 Iteration 2 RMS(Cart)= 0.00052072 RMS(Int)= 0.00006977 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95744 0.00082 0.00000 -0.00273 -0.00271 2.95473 R2 2.95857 0.00006 0.00000 0.00550 0.00554 2.96411 R3 2.04454 -0.00010 0.00000 -0.00006 -0.00006 2.04448 R4 2.04662 -0.00007 0.00000 0.00002 0.00002 2.04664 R5 2.82335 0.00040 0.00000 0.00048 0.00049 2.82384 R6 2.03889 0.00004 0.00000 0.00012 0.00012 2.03900 R7 2.96477 0.00057 0.00000 0.00041 0.00038 2.96515 R8 2.96285 0.00075 0.00000 -0.00019 -0.00021 2.96265 R9 2.82017 -0.00008 0.00000 -0.00026 -0.00027 2.81989 R10 2.03889 0.00003 0.00000 0.00015 0.00015 2.03904 R11 2.96394 0.00080 0.00000 -0.00151 -0.00151 2.96243 R12 2.04424 0.00005 0.00000 0.00030 0.00030 2.04454 R13 2.04734 -0.00028 0.00000 0.00008 0.00008 2.04742 R14 2.49066 -0.00016 0.00000 0.00000 0.00002 2.49067 R15 2.80347 -0.00001 0.00000 0.00015 0.00015 2.80362 R16 2.80312 -0.00004 0.00000 0.00018 0.00019 2.80331 R17 2.04547 -0.00003 0.00000 0.00019 0.00019 2.04565 R18 2.04539 -0.00003 0.00000 -0.00010 -0.00010 2.04528 R19 2.91555 0.00024 0.00000 -0.00365 -0.00366 2.91189 R20 2.04298 0.00005 0.00000 0.00000 0.00000 2.04298 R21 2.04735 -0.00025 0.00000 0.00016 0.00016 2.04750 R22 2.64177 0.00015 0.00000 -0.00015 -0.00016 2.64161 R23 2.24558 0.00004 0.00000 -0.00003 -0.00003 2.24556 R24 2.64287 -0.00002 0.00000 -0.00003 -0.00005 2.64282 R25 2.24578 0.00002 0.00000 0.00001 0.00001 2.24579 A1 1.87154 0.00025 0.00000 0.00262 0.00223 1.87377 A2 1.91220 0.00002 0.00000 0.00868 0.00874 1.92094 A3 1.93167 -0.00007 0.00000 -0.01067 -0.01055 1.92112 A4 1.92669 -0.00018 0.00000 0.00393 0.00400 1.93068 A5 1.92840 0.00011 0.00000 -0.00408 -0.00402 1.92439 A6 1.89352 -0.00013 0.00000 -0.00034 -0.00036 1.89316 A7 1.78001 -0.00010 0.00000 0.00429 0.00426 1.78427 A8 1.98651 -0.00015 0.00000 0.00009 0.00020 1.98671 A9 1.80333 0.00084 0.00000 -0.00778 -0.00789 1.79544 A10 1.96530 0.00031 0.00000 -0.00361 -0.00364 1.96166 A11 1.94708 -0.00062 0.00000 0.00489 0.00496 1.95204 A12 1.96743 -0.00023 0.00000 0.00210 0.00209 1.96952 A13 1.86791 -0.00008 0.00000 -0.01268 -0.01282 1.85509 A14 1.94312 -0.00005 0.00000 -0.00320 -0.00310 1.94002 A15 1.89390 0.00032 0.00000 0.01447 0.01440 1.90830 A16 1.99766 -0.00010 0.00000 0.00296 0.00289 2.00055 A17 1.78207 -0.00004 0.00000 0.00296 0.00313 1.78520 A18 1.96907 -0.00004 0.00000 -0.00370 -0.00372 1.96535 A19 1.93424 -0.00007 0.00000 0.00459 0.00415 1.93839 A20 1.92610 0.00023 0.00000 -0.00604 -0.00595 1.92015 A21 1.92267 -0.00020 0.00000 0.00492 0.00495 1.92762 A22 1.92288 0.00000 0.00000 -0.01348 -0.01335 1.90953 A23 1.87911 0.00011 0.00000 0.00930 0.00935 1.88847 A24 1.87744 -0.00009 0.00000 0.00097 0.00096 1.87840 A25 2.04047 0.00017 0.00000 0.00391 0.00384 2.04431 A26 2.31929 -0.00015 0.00000 -0.00583 -0.00585 2.31344 A27 1.90552 0.00013 0.00000 -0.00027 -0.00026 1.90526 A28 2.00952 0.00014 0.00000 -0.00372 -0.00384 2.00567 A29 2.36330 -0.00013 0.00000 0.00316 0.00302 2.36632 A30 1.91027 -0.00001 0.00000 0.00020 0.00016 1.91043 A31 1.86227 0.00023 0.00000 -0.00273 -0.00273 1.85955 A32 1.98466 -0.00036 0.00000 0.00110 0.00116 1.98583 A33 1.86493 0.00038 0.00000 0.00175 0.00163 1.86656 A34 1.88542 -0.00002 0.00000 -0.00130 -0.00132 1.88410 A35 1.90223 0.00010 0.00000 -0.00078 -0.00069 1.90154 A36 1.96073 -0.00029 0.00000 0.00166 0.00164 1.96237 A37 1.90120 0.00019 0.00000 -0.00173 -0.00176 1.89945 A38 1.99170 -0.00040 0.00000 0.00237 0.00239 1.99410 A39 1.83698 0.00037 0.00000 -0.00066 -0.00068 1.83630 A40 1.96516 -0.00007 0.00000 0.00224 0.00227 1.96743 A41 1.89062 0.00000 0.00000 -0.00289 -0.00292 1.88770 A42 1.87106 -0.00005 0.00000 0.00022 0.00023 1.87128 A43 1.83769 -0.00004 0.00000 -0.00002 0.00000 1.83770 A44 2.30160 -0.00001 0.00000 -0.00005 -0.00007 2.30154 A45 2.14386 0.00005 0.00000 0.00007 0.00006 2.14392 A46 1.83989 -0.00009 0.00000 0.00022 0.00023 1.84012 A47 2.30019 0.00000 0.00000 -0.00027 -0.00027 2.29991 A48 2.14310 0.00009 0.00000 0.00004 0.00004 2.14314 A49 1.93094 0.00002 0.00000 -0.00006 -0.00007 1.93088 D1 -1.17178 0.00065 0.00000 0.02971 0.02969 -1.14209 D2 2.98998 0.00043 0.00000 0.03125 0.03122 3.02121 D3 0.85053 0.00023 0.00000 0.03386 0.03384 0.88437 D4 0.91955 0.00059 0.00000 0.04083 0.04081 0.96037 D5 -1.20187 0.00037 0.00000 0.04237 0.04235 -1.15952 D6 2.94187 0.00017 0.00000 0.04499 0.04497 2.98683 D7 3.00686 0.00040 0.00000 0.03928 0.03929 3.04615 D8 0.88544 0.00018 0.00000 0.04082 0.04083 0.92626 D9 -1.25401 -0.00002 0.00000 0.04344 0.04344 -1.21057 D10 0.33886 -0.00077 0.00000 -0.04747 -0.04750 0.29136 D11 2.47376 -0.00065 0.00000 -0.06557 -0.06561 2.40815 D12 -1.73887 -0.00074 0.00000 -0.06506 -0.06506 -1.80393 D13 -1.74319 -0.00084 0.00000 -0.06172 -0.06172 -1.80491 D14 0.39170 -0.00073 0.00000 -0.07983 -0.07983 0.31187 D15 2.46226 -0.00081 0.00000 -0.07932 -0.07928 2.38298 D16 2.44548 -0.00063 0.00000 -0.06121 -0.06126 2.38422 D17 -1.70281 -0.00052 0.00000 -0.07931 -0.07937 -1.78218 D18 0.36775 -0.00061 0.00000 -0.07881 -0.07881 0.28893 D19 0.98522 0.00011 0.00000 0.00621 0.00607 0.99129 D20 -1.92868 -0.00086 0.00000 0.01976 0.01965 -1.90903 D21 3.12122 0.00002 0.00000 0.00715 0.00710 3.12832 D22 0.20731 -0.00095 0.00000 0.02071 0.02068 0.22799 D23 -0.92951 -0.00056 0.00000 0.01113 0.01109 -0.91842 D24 2.43977 -0.00153 0.00000 0.02468 0.02467 2.46444 D25 -1.41339 0.00151 0.00000 -0.01182 -0.01171 -1.42510 D26 2.65728 0.00175 0.00000 -0.01520 -0.01514 2.64214 D27 0.61081 0.00179 0.00000 -0.01632 -0.01626 0.59455 D28 0.48637 0.00156 0.00000 -0.00892 -0.00890 0.47747 D29 -1.72615 0.00181 0.00000 -0.01229 -0.01233 -1.73847 D30 2.51056 0.00185 0.00000 -0.01341 -0.01345 2.49711 D31 2.71768 0.00127 0.00000 -0.00800 -0.00795 2.70973 D32 0.50517 0.00152 0.00000 -0.01138 -0.01138 0.49379 D33 -1.54131 0.00156 0.00000 -0.01250 -0.01250 -1.55381 D34 0.71010 0.00055 0.00000 0.04261 0.04259 0.75269 D35 -1.42667 0.00030 0.00000 0.05637 0.05635 -1.37032 D36 2.81390 0.00034 0.00000 0.05722 0.05718 2.87109 D37 2.90505 0.00034 0.00000 0.03532 0.03534 2.94039 D38 0.76828 0.00009 0.00000 0.04909 0.04910 0.81738 D39 -1.27433 0.00013 0.00000 0.04993 0.04993 -1.22440 D40 -1.20103 0.00049 0.00000 0.03869 0.03871 -1.16232 D41 2.94539 0.00024 0.00000 0.05245 0.05248 2.99786 D42 0.90277 0.00028 0.00000 0.05329 0.05331 0.95608 D43 -1.03308 0.00003 0.00000 -0.01079 -0.01067 -1.04375 D44 2.09140 0.00031 0.00000 -0.04107 -0.04099 2.05041 D45 3.08828 0.00022 0.00000 0.00090 0.00096 3.08925 D46 -0.07042 0.00049 0.00000 -0.02938 -0.02936 -0.09978 D47 0.95500 0.00035 0.00000 0.00184 0.00185 0.95684 D48 -2.20370 0.00062 0.00000 -0.02844 -0.02848 -2.23218 D49 2.70356 0.00142 0.00000 -0.01139 -0.01148 2.69208 D50 -1.50285 0.00133 0.00000 -0.01418 -0.01425 -1.51711 D51 0.67064 0.00100 0.00000 -0.01001 -0.01015 0.66049 D52 0.73477 0.00140 0.00000 -0.00395 -0.00395 0.73082 D53 2.81154 0.00132 0.00000 -0.00674 -0.00673 2.80481 D54 -1.29815 0.00099 0.00000 -0.00257 -0.00263 -1.30078 D55 -1.41794 0.00156 0.00000 -0.00746 -0.00747 -1.42542 D56 0.65883 0.00148 0.00000 -0.01025 -0.01025 0.64858 D57 2.83232 0.00115 0.00000 -0.00608 -0.00614 2.82618 D58 0.13557 -0.00044 0.00000 -0.00780 -0.00773 0.12784 D59 -2.99328 -0.00063 0.00000 0.01470 0.01474 -2.97855 D60 3.10114 0.00028 0.00000 -0.01915 -0.01915 3.08199 D61 -0.02771 0.00008 0.00000 0.00335 0.00332 -0.02440 D62 2.95542 0.00083 0.00000 -0.01389 -0.01385 2.94157 D63 -0.18312 0.00081 0.00000 -0.01243 -0.01242 -0.19555 D64 0.02859 -0.00009 0.00000 -0.00158 -0.00155 0.02704 D65 -3.10996 -0.00011 0.00000 -0.00012 -0.00012 -3.11008 D66 -3.10863 -0.00030 0.00000 0.02523 0.02535 -3.08328 D67 0.02518 -0.00026 0.00000 0.02464 0.02471 0.04989 D68 0.01654 -0.00004 0.00000 -0.00387 -0.00385 0.01269 D69 -3.13284 0.00001 0.00000 -0.00446 -0.00449 -3.13733 D70 0.55015 -0.00182 0.00000 0.00350 0.00346 0.55360 D71 2.77776 -0.00226 0.00000 0.00694 0.00694 2.78471 D72 -1.43932 -0.00236 0.00000 0.00668 0.00668 -1.43264 D73 -1.45607 -0.00233 0.00000 0.00617 0.00613 -1.44993 D74 0.77155 -0.00277 0.00000 0.00961 0.00962 0.78117 D75 2.83766 -0.00287 0.00000 0.00935 0.00935 2.84701 D76 2.73819 -0.00220 0.00000 0.00727 0.00721 2.74540 D77 -1.31738 -0.00263 0.00000 0.01071 0.01069 -1.30668 D78 0.74873 -0.00273 0.00000 0.01045 0.01043 0.75916 D79 0.00226 -0.00002 0.00000 0.00283 0.00283 0.00509 D80 -3.13243 -0.00006 0.00000 0.00335 0.00340 -3.12904 D81 -0.01782 0.00007 0.00000 -0.00096 -0.00098 -0.01880 D82 3.12107 0.00008 0.00000 -0.00225 -0.00225 3.11883 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.134851 0.001800 NO RMS Displacement 0.023268 0.001200 NO Predicted change in Energy= 2.098096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036132 -0.159441 0.103309 2 6 0 0.035979 0.043877 1.651929 3 6 0 2.478951 0.044413 0.667650 4 6 0 1.401285 0.096895 -0.469790 5 1 0 -0.363186 -1.165329 -0.124108 6 1 0 -0.742620 0.537403 -0.330570 7 1 0 1.637115 -0.643212 -1.222907 8 1 0 1.452900 1.071538 -0.940177 9 6 0 0.933569 -1.072876 2.076380 10 6 0 2.128366 -1.127267 1.522625 11 1 0 3.476791 0.019349 0.257819 12 1 0 -0.924848 0.007773 2.141559 13 6 0 2.259633 1.249093 1.646511 14 1 0 2.666834 0.947165 2.602993 15 1 0 2.763528 2.156940 1.341037 16 6 0 0.737334 1.440809 1.788777 17 1 0 0.466884 1.987993 2.681088 18 1 0 0.389010 2.018116 0.940637 19 6 0 2.783713 -2.407513 1.886098 20 6 0 0.686254 -2.329461 2.825331 21 8 0 1.853990 -3.085209 2.680082 22 8 0 3.848220 -2.859236 1.612563 23 8 0 -0.255686 -2.712066 3.440720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563573 0.000000 3 C 2.585667 2.633803 0.000000 4 C 1.568540 2.523601 1.567765 0.000000 5 H 1.081893 2.185365 3.188745 2.196830 0.000000 6 H 1.083037 2.186340 3.408519 2.193116 1.756671 7 H 2.189210 3.361609 2.180761 1.081924 2.341190 8 H 2.195766 3.127741 2.166304 1.083447 2.994614 9 C 2.380691 1.494310 2.370878 2.840793 2.555830 10 C 2.763366 2.401329 1.492222 2.448864 2.986806 11 H 3.520861 3.712591 1.079015 2.200717 4.036676 12 H 2.229852 1.078995 3.709393 3.498282 2.612447 13 C 3.104187 2.529271 1.567649 2.557939 3.980415 14 H 3.844349 2.939703 2.143785 3.430244 4.591376 15 H 3.838709 3.464276 2.235443 3.062447 4.791707 16 C 2.449459 1.569090 2.498014 2.710730 3.415000 17 H 3.392557 2.241525 3.446716 3.791753 4.301346 18 H 2.371417 2.127954 2.887539 2.589420 3.440030 19 C 4.022895 3.689741 2.754893 3.705857 3.935343 20 C 3.555310 2.726254 3.674864 4.154069 3.340017 21 O 4.332717 3.762106 3.772929 4.500269 4.057744 22 O 4.965373 4.791951 3.346481 4.366050 4.860174 23 O 4.207423 3.298495 4.771408 5.091945 3.887410 6 7 8 9 10 6 H 0.000000 7 H 2.802367 0.000000 8 H 2.340349 1.747639 0.000000 9 C 3.346044 3.400718 3.737356 0.000000 10 C 3.801054 2.830827 3.369924 1.318007 0.000000 11 H 4.291621 2.452742 2.576515 3.311812 2.175480 12 H 2.534785 4.278676 4.035143 2.150759 3.315646 13 C 3.664543 3.493123 2.715381 2.708278 2.383204 14 H 4.516423 4.269325 3.747420 2.713318 2.400085 15 H 4.208354 3.960235 2.846011 3.784334 3.349987 16 C 2.738254 3.771338 2.845274 2.537682 2.932715 17 H 3.554883 4.851171 3.863376 3.154739 3.715831 18 H 2.255896 3.649843 2.359095 3.337767 3.641085 19 C 5.101095 3.754112 4.675755 2.289213 1.483450 20 C 4.496698 4.487293 5.131626 1.483610 2.285170 21 O 5.378636 4.609090 5.526816 2.293713 2.290967 22 O 6.032307 4.223699 5.263556 3.449841 2.442479 23 O 5.001878 5.441716 6.035494 2.441863 3.445922 11 12 13 14 15 11 H 0.000000 12 H 4.787801 0.000000 13 C 2.218605 3.453530 0.000000 14 H 2.648908 3.741064 1.082512 0.000000 15 H 2.500280 4.343256 1.082317 1.750840 0.000000 16 C 3.445142 2.222813 1.540905 2.151651 2.195171 17 H 4.336742 2.479774 2.197788 2.434995 2.664367 18 H 3.741083 2.685129 2.142168 3.016430 2.412038 19 C 3.003549 4.433090 3.701733 3.432413 4.596926 20 C 4.460507 2.919907 4.083036 3.835154 5.161975 21 O 4.259005 4.192671 4.474259 4.114207 5.486385 22 O 3.203052 5.593010 4.404898 4.106739 5.139290 23 O 5.614523 3.087576 5.023624 4.757403 6.101765 16 17 18 19 20 16 C 0.000000 17 H 1.081098 0.000000 18 H 1.083492 1.742454 0.000000 19 C 4.359669 5.031915 5.120029 0.000000 20 C 3.910497 4.325429 4.747826 2.299475 0.000000 21 O 4.746175 5.259414 5.587107 1.397880 1.398521 22 O 5.310277 6.005897 6.017157 1.188297 3.427754 23 O 4.578360 4.815568 5.388940 3.427470 1.188420 21 22 23 21 O 0.000000 22 O 2.273239 0.000000 23 O 2.273442 4.495093 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 -1.605034 0.764275 1.368345 2 6 0 -1.107364 1.297813 -0.014559 3 6 0 -1.071719 -1.335596 -0.042963 4 6 0 -1.807742 -0.784669 1.226933 5 1 0 -0.874845 0.984490 2.135693 6 1 0 -2.539353 1.241823 1.636609 7 1 0 -1.432260 -1.289198 2.107287 8 1 0 -2.861087 -1.021854 1.137122 9 6 0 0.229856 0.643498 -0.143699 10 6 0 0.264569 -0.672153 -0.072990 11 1 0 -1.038159 -2.414069 -0.036376 12 1 0 -1.045718 2.373606 -0.070217 13 6 0 -1.757924 -0.761920 -1.330419 14 1 0 -1.004721 -0.763530 -2.107925 15 1 0 -2.596741 -1.351347 -1.677364 16 6 0 -2.151800 0.694730 -1.018297 17 1 0 -2.303601 1.286592 -1.910165 18 1 0 -3.090899 0.682203 -0.478027 19 6 0 1.674725 -1.125764 0.006505 20 6 0 1.615098 1.171208 -0.082648 21 8 0 2.439705 0.044137 -0.007853 22 8 0 2.156290 -2.209699 0.078833 23 8 0 2.040429 2.280905 -0.085216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869231 0.7975848 0.6103211 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6034669905 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701968547 A.U. after 13 cycles Convg = 0.2373D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002153240 -0.000028911 -0.000546813 2 6 0.000021369 0.000617316 0.000078168 3 6 0.000470795 0.000248369 0.001817765 4 6 0.000290902 -0.000088954 -0.001341134 5 1 -0.000413856 0.000408027 -0.000643484 6 1 -0.000003707 0.000033938 0.000284179 7 1 0.000305794 -0.000095996 0.000116610 8 1 -0.000341428 -0.000539880 -0.000404953 9 6 -0.000952948 -0.002348229 -0.002457103 10 6 -0.002465188 -0.000848062 -0.002153595 11 1 0.000564236 -0.001644501 0.001379228 12 1 -0.001340245 0.000432805 -0.002519264 13 6 0.000446200 -0.002539419 0.002355850 14 1 0.002653462 0.004942265 0.000417458 15 1 -0.002434888 -0.000442245 -0.005209998 16 6 -0.000655565 0.000251699 -0.002222273 17 1 0.001807934 -0.004845552 0.003587492 18 1 -0.001307801 0.004394612 0.003883769 19 6 0.000825981 0.000830564 0.001232103 20 6 0.000549629 0.001293965 0.002509286 21 8 0.000035705 0.000182512 0.000331587 22 8 -0.000029534 -0.000068494 -0.000161634 23 8 -0.000180087 -0.000145831 -0.000333244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005209998 RMS 0.001782531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002883980 RMS 0.000861606 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 18 19 20 Eigenvalues --- 0.00504 0.00627 0.00635 0.01513 0.01519 Eigenvalues --- 0.02157 0.02373 0.02397 0.03144 0.03249 Eigenvalues --- 0.04584 0.04656 0.04674 0.04770 0.04909 Eigenvalues --- 0.05013 0.05020 0.05667 0.05837 0.06957 Eigenvalues --- 0.07765 0.07773 0.08278 0.08288 0.09007 Eigenvalues --- 0.09034 0.09488 0.09771 0.11174 0.11234 Eigenvalues --- 0.11536 0.12310 0.14620 0.15652 0.21476 Eigenvalues --- 0.22155 0.23112 0.23398 0.23948 0.24882 Eigenvalues --- 0.25590 0.26342 0.27512 0.27898 0.28679 Eigenvalues --- 0.29982 0.33841 0.35201 0.36367 0.36806 Eigenvalues --- 0.36969 0.37119 0.37370 0.37688 0.37781 Eigenvalues --- 0.37823 0.38063 0.38085 0.38310 0.38531 Eigenvalues --- 0.59468 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00594 -0.01670 0.00032 0.00023 -0.00213 R6 R7 R8 R9 R10 1 -0.00023 -0.00347 -0.00086 -0.00056 -0.00035 R11 R12 R13 R14 R15 1 0.00238 -0.00115 0.00031 -0.00005 -0.00032 R16 R17 R18 R19 R20 1 -0.00055 -0.00069 0.00040 0.01332 0.00007 R21 R22 R23 R24 R25 1 -0.00001 0.00046 0.00006 0.00001 -0.00004 A1 A2 A3 A4 A5 1 -0.00473 -0.02857 0.03238 -0.01164 0.01097 A6 A7 A8 A9 A10 1 0.00174 -0.01350 -0.00258 0.02953 0.01198 A11 A12 A13 A14 A15 1 -0.01676 -0.00824 0.04315 0.01097 -0.05319 A16 A17 A18 A19 A20 1 -0.01043 -0.00217 0.00954 -0.01328 0.01927 A21 A22 A23 A24 A25 1 -0.01716 0.04552 -0.03344 -0.00073 -0.01302 A26 A27 A28 A29 A30 1 0.01878 0.00066 0.01391 -0.01074 -0.00041 A31 A32 A33 A34 A35 1 0.01325 -0.01124 -0.00081 0.00445 0.00399 A36 A37 A38 A39 A40 1 -0.00796 0.00937 -0.01350 0.00484 -0.01031 A41 A42 A43 A44 A45 1 0.01137 0.00051 -0.00003 0.00024 -0.00020 A46 A47 A48 A49 D1 1 -0.00062 0.00080 -0.00016 0.00022 -0.09560 D2 D3 D4 D5 D6 1 -0.09999 -0.10821 -0.12906 -0.13346 -0.14168 D7 D8 D9 D10 D11 1 -0.12454 -0.12893 -0.13716 0.15295 0.21443 D12 D13 D14 D15 D16 1 0.21493 0.19734 0.25882 0.25932 0.19556 D17 D18 D19 D20 D21 1 0.25704 0.25754 -0.01797 -0.05516 -0.02330 D22 D23 D24 D25 D26 1 -0.06049 -0.03863 -0.07582 0.05329 0.06973 D27 D28 D29 D30 D31 1 0.07325 0.04635 0.06279 0.06631 0.04169 D32 D33 D34 D35 D36 1 0.05813 0.06165 -0.13777 -0.18376 -0.18903 D37 D38 D39 D40 D41 1 -0.11440 -0.16039 -0.16566 -0.13268 -0.17867 D42 D43 D44 D45 D46 1 -0.18393 0.03595 0.12253 -0.00318 0.08340 D47 D48 D49 D50 D51 1 -0.00773 0.07885 0.06504 0.07283 0.05438 D52 D53 D54 D55 D56 1 0.03769 0.04549 0.02704 0.04658 0.05438 D57 D58 D59 D60 D61 1 0.03592 0.02202 -0.04184 0.05391 -0.00995 D62 D63 D64 D65 D66 1 0.03828 0.03426 0.00495 0.00094 -0.07233 D67 D68 D69 D70 D71 1 -0.07053 0.01124 0.01305 -0.03503 -0.05324 D72 D73 D74 D75 D76 1 -0.05136 -0.05204 -0.07025 -0.06837 -0.05526 D77 D78 D79 D80 D81 1 -0.07347 -0.07159 -0.00799 -0.00959 0.00242 D82 1 0.00599 RFO step: Lambda0=6.183503512D-03 Lambda=-7.33131286D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.02300832 RMS(Int)= 0.00047231 Iteration 2 RMS(Cart)= 0.00053842 RMS(Int)= 0.00007285 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95473 0.00103 0.00000 -0.00264 -0.00262 2.95211 R2 2.96411 -0.00007 0.00000 0.00451 0.00455 2.96866 R3 2.04448 -0.00012 0.00000 -0.00006 -0.00006 2.04443 R4 2.04664 -0.00009 0.00000 -0.00008 -0.00008 2.04657 R5 2.82384 0.00036 0.00000 0.00004 0.00004 2.82388 R6 2.03900 0.00004 0.00000 0.00015 0.00015 2.03916 R7 2.96515 0.00054 0.00000 0.00034 0.00031 2.96546 R8 2.96265 0.00092 0.00000 -0.00032 -0.00032 2.96233 R9 2.81989 -0.00006 0.00000 0.00000 -0.00002 2.81987 R10 2.03904 0.00004 0.00000 0.00018 0.00018 2.03922 R11 2.96243 0.00077 0.00000 -0.00207 -0.00207 2.96036 R12 2.04454 0.00005 0.00000 0.00035 0.00035 2.04489 R13 2.04742 -0.00033 0.00000 0.00001 0.00001 2.04743 R14 2.49067 -0.00014 0.00000 -0.00015 -0.00016 2.49051 R15 2.80362 -0.00001 0.00000 0.00011 0.00011 2.80372 R16 2.80331 -0.00005 0.00000 0.00020 0.00021 2.80352 R17 2.04565 -0.00001 0.00000 0.00020 0.00020 2.04586 R18 2.04528 -0.00003 0.00000 -0.00005 -0.00005 2.04523 R19 2.91189 0.00031 0.00000 -0.00238 -0.00241 2.90948 R20 2.04298 0.00006 0.00000 0.00002 0.00002 2.04300 R21 2.04750 -0.00028 0.00000 0.00014 0.00014 2.04764 R22 2.64161 0.00014 0.00000 -0.00013 -0.00013 2.64148 R23 2.24556 0.00004 0.00000 -0.00002 -0.00002 2.24554 R24 2.64282 -0.00002 0.00000 0.00004 0.00003 2.64285 R25 2.24579 0.00002 0.00000 0.00000 0.00000 2.24578 A1 1.87377 0.00023 0.00000 0.00298 0.00255 1.87633 A2 1.92094 -0.00002 0.00000 0.00847 0.00854 1.92948 A3 1.92112 0.00002 0.00000 -0.01084 -0.01071 1.91041 A4 1.93068 -0.00022 0.00000 0.00355 0.00362 1.93430 A5 1.92439 0.00013 0.00000 -0.00341 -0.00332 1.92107 A6 1.89316 -0.00014 0.00000 -0.00078 -0.00081 1.89235 A7 1.78427 -0.00007 0.00000 0.00618 0.00612 1.79038 A8 1.98671 -0.00016 0.00000 -0.00084 -0.00072 1.98599 A9 1.79544 0.00090 0.00000 -0.00626 -0.00637 1.78907 A10 1.96166 0.00031 0.00000 -0.00302 -0.00303 1.95863 A11 1.95204 -0.00071 0.00000 0.00262 0.00270 1.95475 A12 1.96952 -0.00024 0.00000 0.00152 0.00151 1.97103 A13 1.85509 0.00001 0.00000 -0.01200 -0.01214 1.84295 A14 1.94002 -0.00005 0.00000 -0.00273 -0.00263 1.93739 A15 1.90830 0.00032 0.00000 0.01436 0.01429 1.92259 A16 2.00055 -0.00008 0.00000 0.00215 0.00210 2.00265 A17 1.78520 -0.00017 0.00000 0.00270 0.00284 1.78804 A18 1.96535 -0.00001 0.00000 -0.00374 -0.00377 1.96158 A19 1.93839 -0.00010 0.00000 0.00380 0.00332 1.94171 A20 1.92015 0.00026 0.00000 -0.00592 -0.00583 1.91432 A21 1.92762 -0.00024 0.00000 0.00507 0.00511 1.93273 A22 1.90953 0.00008 0.00000 -0.01368 -0.01354 1.89599 A23 1.88847 0.00011 0.00000 0.01011 0.01018 1.89864 A24 1.87840 -0.00012 0.00000 0.00059 0.00058 1.87898 A25 2.04431 0.00012 0.00000 0.00333 0.00326 2.04757 A26 2.31344 -0.00008 0.00000 -0.00382 -0.00379 2.30965 A27 1.90526 0.00012 0.00000 -0.00005 -0.00003 1.90523 A28 2.00567 0.00020 0.00000 -0.00296 -0.00307 2.00260 A29 2.36632 -0.00017 0.00000 0.00216 0.00213 2.36845 A30 1.91043 -0.00001 0.00000 0.00008 0.00006 1.91049 A31 1.85955 0.00025 0.00000 -0.00173 -0.00172 1.85783 A32 1.98583 -0.00037 0.00000 -0.00044 -0.00038 1.98545 A33 1.86656 0.00036 0.00000 0.00280 0.00268 1.86924 A34 1.88410 -0.00001 0.00000 -0.00118 -0.00121 1.88290 A35 1.90154 0.00014 0.00000 0.00005 0.00014 1.90168 A36 1.96237 -0.00032 0.00000 0.00040 0.00038 1.96275 A37 1.89945 0.00021 0.00000 -0.00059 -0.00061 1.89884 A38 1.99410 -0.00042 0.00000 0.00067 0.00069 1.99479 A39 1.83630 0.00037 0.00000 0.00027 0.00025 1.83655 A40 1.96743 -0.00007 0.00000 0.00100 0.00104 1.96847 A41 1.88770 0.00000 0.00000 -0.00230 -0.00233 1.88536 A42 1.87128 -0.00004 0.00000 0.00073 0.00073 1.87201 A43 1.83770 -0.00004 0.00000 0.00000 0.00001 1.83770 A44 2.30154 -0.00001 0.00000 -0.00008 -0.00009 2.30145 A45 2.14392 0.00005 0.00000 0.00008 0.00008 2.14400 A46 1.84012 -0.00009 0.00000 0.00008 0.00007 1.84019 A47 2.29991 0.00001 0.00000 -0.00015 -0.00014 2.29977 A48 2.14314 0.00009 0.00000 0.00007 0.00007 2.14322 A49 1.93088 0.00002 0.00000 -0.00002 -0.00003 1.93085 D1 -1.14209 0.00052 0.00000 0.03253 0.03252 -1.10957 D2 3.02121 0.00027 0.00000 0.03260 0.03259 3.05380 D3 0.88437 0.00005 0.00000 0.03539 0.03538 0.91976 D4 0.96037 0.00038 0.00000 0.04352 0.04350 1.00387 D5 -1.15952 0.00013 0.00000 0.04360 0.04358 -1.11594 D6 2.98683 -0.00009 0.00000 0.04638 0.04637 3.03320 D7 3.04615 0.00021 0.00000 0.04107 0.04108 3.08723 D8 0.92626 -0.00004 0.00000 0.04114 0.04116 0.96742 D9 -1.21057 -0.00027 0.00000 0.04393 0.04395 -1.16662 D10 0.29136 -0.00055 0.00000 -0.05078 -0.05081 0.24055 D11 2.40815 -0.00033 0.00000 -0.06947 -0.06951 2.33864 D12 -1.80393 -0.00046 0.00000 -0.06930 -0.06929 -1.87322 D13 -1.80491 -0.00054 0.00000 -0.06496 -0.06495 -1.86986 D14 0.31187 -0.00033 0.00000 -0.08365 -0.08365 0.22822 D15 2.38298 -0.00046 0.00000 -0.08348 -0.08343 2.29955 D16 2.38422 -0.00031 0.00000 -0.06406 -0.06410 2.32012 D17 -1.78218 -0.00009 0.00000 -0.08274 -0.08280 -1.86498 D18 0.28893 -0.00022 0.00000 -0.08257 -0.08258 0.20635 D19 0.99129 0.00004 0.00000 0.00529 0.00515 0.99644 D20 -1.90903 -0.00097 0.00000 0.00835 0.00825 -1.90079 D21 3.12832 -0.00004 0.00000 0.00660 0.00654 3.13485 D22 0.22799 -0.00105 0.00000 0.00965 0.00963 0.23762 D23 -0.91842 -0.00069 0.00000 0.00835 0.00833 -0.91009 D24 2.46444 -0.00170 0.00000 0.01141 0.01143 2.47587 D25 -1.42510 0.00158 0.00000 -0.00559 -0.00546 -1.43055 D26 2.64214 0.00183 0.00000 -0.00695 -0.00688 2.63527 D27 0.59455 0.00187 0.00000 -0.00837 -0.00830 0.58624 D28 0.47747 0.00168 0.00000 -0.00067 -0.00066 0.47681 D29 -1.73847 0.00193 0.00000 -0.00204 -0.00208 -1.74055 D30 2.49711 0.00197 0.00000 -0.00346 -0.00350 2.49361 D31 2.70973 0.00132 0.00000 -0.00132 -0.00126 2.70847 D32 0.49379 0.00157 0.00000 -0.00268 -0.00268 0.49110 D33 -1.55381 0.00161 0.00000 -0.00411 -0.00411 -1.55792 D34 0.75269 0.00028 0.00000 0.04317 0.04313 0.79582 D35 -1.37032 -0.00004 0.00000 0.05728 0.05725 -1.31307 D36 2.87109 0.00000 0.00000 0.05839 0.05835 2.92943 D37 2.94039 0.00015 0.00000 0.03594 0.03594 2.97633 D38 0.81738 -0.00017 0.00000 0.05004 0.05006 0.86744 D39 -1.22440 -0.00013 0.00000 0.05115 0.05116 -1.17324 D40 -1.16232 0.00033 0.00000 0.03954 0.03956 -1.12276 D41 2.99786 0.00001 0.00000 0.05365 0.05368 3.05154 D42 0.95608 0.00005 0.00000 0.05476 0.05478 1.01086 D43 -1.04375 0.00013 0.00000 -0.00846 -0.00831 -1.05206 D44 2.05041 0.00053 0.00000 -0.03088 -0.03078 2.01963 D45 3.08925 0.00023 0.00000 0.00250 0.00258 3.09182 D46 -0.09978 0.00064 0.00000 -0.01991 -0.01989 -0.11967 D47 0.95684 0.00041 0.00000 0.00409 0.00412 0.96096 D48 -2.23218 0.00082 0.00000 -0.01832 -0.01834 -2.25053 D49 2.69208 0.00145 0.00000 -0.00432 -0.00441 2.68768 D50 -1.51711 0.00139 0.00000 -0.00719 -0.00726 -1.52437 D51 0.66049 0.00100 0.00000 -0.00489 -0.00502 0.65547 D52 0.73082 0.00140 0.00000 0.00247 0.00247 0.73329 D53 2.80481 0.00134 0.00000 -0.00040 -0.00038 2.80443 D54 -1.30078 0.00095 0.00000 0.00190 0.00186 -1.29892 D55 -1.42542 0.00162 0.00000 0.00014 0.00013 -1.42529 D56 0.64858 0.00156 0.00000 -0.00273 -0.00272 0.64586 D57 2.82618 0.00117 0.00000 -0.00043 -0.00049 2.82569 D58 0.12784 -0.00040 0.00000 -0.00968 -0.00965 0.11819 D59 -2.97855 -0.00070 0.00000 0.00687 0.00690 -2.97165 D60 3.08199 0.00035 0.00000 -0.01270 -0.01270 3.06929 D61 -0.02440 0.00006 0.00000 0.00386 0.00385 -0.02054 D62 2.94157 0.00087 0.00000 -0.00497 -0.00500 2.93657 D63 -0.19555 0.00085 0.00000 -0.00383 -0.00386 -0.19941 D64 0.02704 -0.00008 0.00000 -0.00250 -0.00249 0.02455 D65 -3.11008 -0.00010 0.00000 -0.00136 -0.00135 -3.11143 D66 -3.08328 -0.00041 0.00000 0.01785 0.01792 -3.06536 D67 0.04989 -0.00037 0.00000 0.01772 0.01777 0.06766 D68 0.01269 -0.00002 0.00000 -0.00378 -0.00378 0.00891 D69 -3.13733 0.00002 0.00000 -0.00390 -0.00393 -3.14125 D70 0.55360 -0.00180 0.00000 -0.00449 -0.00454 0.54907 D71 2.78471 -0.00225 0.00000 -0.00332 -0.00332 2.78139 D72 -1.43264 -0.00234 0.00000 -0.00332 -0.00332 -1.43596 D73 -1.44993 -0.00235 0.00000 -0.00395 -0.00399 -1.45392 D74 0.78117 -0.00279 0.00000 -0.00278 -0.00277 0.77840 D75 2.84701 -0.00288 0.00000 -0.00278 -0.00277 2.84424 D76 2.74540 -0.00222 0.00000 -0.00275 -0.00281 2.74259 D77 -1.30668 -0.00267 0.00000 -0.00158 -0.00160 -1.30828 D78 0.75916 -0.00276 0.00000 -0.00158 -0.00160 0.75756 D79 0.00509 -0.00003 0.00000 0.00213 0.00214 0.00724 D80 -3.12904 -0.00007 0.00000 0.00224 0.00227 -3.12676 D81 -0.01880 0.00007 0.00000 0.00003 0.00001 -0.01878 D82 3.11883 0.00009 0.00000 -0.00098 -0.00100 3.11783 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.130394 0.001800 NO RMS Displacement 0.023017 0.001200 NO Predicted change in Energy= 9.138487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039793 -0.145232 0.108086 2 6 0 0.037365 0.043394 1.656923 3 6 0 2.480194 0.053958 0.674167 4 6 0 1.405709 0.072853 -0.467096 5 1 0 -0.406014 -1.133436 -0.136378 6 1 0 -0.720612 0.585420 -0.310858 7 1 0 1.638795 -0.712214 -1.174414 8 1 0 1.471057 1.018315 -0.992172 9 6 0 0.938836 -1.072219 2.076190 10 6 0 2.136827 -1.119977 1.528962 11 1 0 3.478660 0.038215 0.265146 12 1 0 -0.921968 -0.000229 2.149042 13 6 0 2.253590 1.259199 1.648920 14 1 0 2.664875 0.961567 2.605123 15 1 0 2.752812 2.168786 1.341055 16 6 0 0.732013 1.443784 1.794514 17 1 0 0.459977 1.989406 2.687313 18 1 0 0.381506 2.019883 0.946359 19 6 0 2.789691 -2.405118 1.879863 20 6 0 0.688797 -2.336107 2.811943 21 8 0 1.857072 -3.090471 2.663689 22 8 0 3.854344 -2.855041 1.603981 23 8 0 -0.255848 -2.724980 3.419199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562188 0.000000 3 C 2.590456 2.633123 0.000000 4 C 1.570946 2.526795 1.567596 0.000000 5 H 1.081864 2.190307 3.224452 2.201556 0.000000 6 H 1.082996 2.177265 3.390854 2.192801 1.756099 7 H 2.187220 3.339460 2.170766 1.082108 2.331564 8 H 2.201607 3.166014 2.173713 1.083454 2.980908 9 C 2.385468 1.494332 2.368487 2.827979 2.589948 10 C 2.776093 2.403653 1.492212 2.437544 3.039668 11 H 3.526731 3.712086 1.079110 2.198750 4.077337 12 H 2.228175 1.079075 3.708490 3.502513 2.602597 13 C 3.099387 2.527825 1.566556 2.569794 3.998186 14 H 3.843882 2.940397 2.141601 3.437127 4.619008 15 H 3.830605 3.462761 2.234179 3.078478 4.802672 16 C 2.442273 1.569254 2.498586 2.729138 3.415482 17 H 3.385094 2.242157 3.446737 3.810234 4.298292 18 H 2.359643 2.128343 2.888502 2.614913 3.425774 19 C 4.031409 3.690557 2.756183 3.682929 3.986846 20 C 3.555506 2.724052 3.673091 4.131482 3.367139 21 O 4.336316 3.761120 3.772786 4.473496 4.097794 22 O 4.974441 4.793021 3.348897 4.342549 4.913596 23 O 4.203006 3.294766 4.769028 5.068721 3.898422 6 7 8 9 10 6 H 0.000000 7 H 2.827788 0.000000 8 H 2.335594 1.748164 0.000000 9 C 3.346571 3.344544 3.750791 0.000000 10 C 3.802404 2.778947 3.372188 1.317923 0.000000 11 H 4.273769 2.453687 2.563574 3.311140 2.176959 12 H 2.536659 4.255560 4.078140 2.148734 3.315804 13 C 3.624995 3.497950 2.765094 2.710470 2.385058 14 H 4.483967 4.259024 3.790640 2.719424 2.402037 15 H 4.159391 3.983563 2.900073 3.786165 3.351224 16 C 2.698055 3.779565 2.914246 2.540155 2.935454 17 H 3.514825 4.858117 3.937500 3.158532 3.717777 18 H 2.202939 3.680055 2.438885 3.338896 3.644077 19 C 5.105370 3.676832 4.659106 2.289286 1.483560 20 C 4.502626 4.408012 5.131799 1.483666 2.285126 21 O 5.385588 4.520486 5.513297 2.293830 2.291008 22 O 6.036025 4.149680 5.236692 3.449873 2.442527 23 O 5.008801 5.361174 6.037768 2.441836 3.445856 11 12 13 14 15 11 H 0.000000 12 H 4.787072 0.000000 13 C 2.215045 3.452601 0.000000 14 H 2.643921 3.741458 1.082620 0.000000 15 H 2.494748 4.342980 1.082290 1.750137 0.000000 16 C 3.443640 2.224077 1.539632 2.150716 2.194284 17 H 4.334338 2.481563 2.197388 2.434089 2.664898 18 H 3.739441 2.688186 2.139377 3.014185 2.408537 19 C 3.008631 4.430842 3.710519 3.446178 4.605677 20 C 4.461716 2.913816 4.089918 3.849976 5.168919 21 O 4.262773 4.187782 4.484040 4.132190 5.496498 22 O 3.210069 5.591081 4.414906 4.121118 5.149887 23 O 5.615144 3.079169 5.030393 4.773256 6.108982 16 17 18 19 20 16 C 0.000000 17 H 1.081109 0.000000 18 H 1.083565 1.742988 0.000000 19 C 4.365245 5.038986 5.123613 0.000000 20 C 3.914665 4.333354 4.748629 2.299411 0.000000 21 O 4.751914 5.268547 5.589475 1.397810 1.398538 22 O 5.316497 6.013651 6.021457 1.188287 3.427703 23 O 4.581928 4.824262 5.388403 3.427415 1.188418 21 22 23 21 O 0.000000 22 O 2.273214 0.000000 23 O 2.273501 4.495065 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 -1.612357 0.766697 1.363813 2 6 0 -1.112009 1.293876 -0.018998 3 6 0 -1.068349 -1.338768 -0.043857 4 6 0 -1.771625 -0.791700 1.245901 5 1 0 -0.909454 1.023501 2.145099 6 1 0 -2.566828 1.221055 1.599236 7 1 0 -1.329246 -1.269693 2.110066 8 1 0 -2.818528 -1.069226 1.216798 9 6 0 0.226046 0.641827 -0.151158 10 6 0 0.266873 -0.673820 -0.085358 11 1 0 -1.035813 -2.417375 -0.038724 12 1 0 -1.049412 2.369517 -0.078000 13 6 0 -1.769232 -0.769004 -1.323791 14 1 0 -1.023718 -0.772718 -2.108814 15 1 0 -2.609799 -1.361563 -1.660944 16 6 0 -2.162517 0.687032 -1.014353 17 1 0 -2.321918 1.276326 -1.906610 18 1 0 -3.097711 0.672668 -0.467252 19 6 0 1.678840 -1.120865 0.000952 20 6 0 1.608685 1.175868 -0.085011 21 8 0 2.438350 0.052555 -0.009291 22 8 0 2.165025 -2.202576 0.075455 23 8 0 2.028662 2.287602 -0.083626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855101 0.7981399 0.6106183 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5480234516 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701890216 A.U. after 12 cycles Convg = 0.9964D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002203835 0.000514898 -0.000925374 2 6 -0.000009894 0.000694493 0.000154809 3 6 0.000785038 0.000172551 0.001836599 4 6 0.000071203 -0.000562687 -0.001399167 5 1 0.000192014 0.000121052 -0.000157140 6 1 -0.000361912 -0.000598663 -0.000176074 7 1 0.000278703 0.000531902 -0.000582711 8 1 -0.000488730 -0.000206216 0.000360195 9 6 -0.001145874 -0.002387148 -0.002269824 10 6 -0.002897926 -0.000879398 -0.002397206 11 1 0.000562319 -0.002049610 0.001347631 12 1 -0.001405044 0.000735168 -0.002604227 13 6 0.000750348 -0.002460892 0.002280673 14 1 0.002622754 0.004893740 0.000392135 15 1 -0.002472560 -0.000434351 -0.005183992 16 6 -0.000540428 0.000163736 -0.002102649 17 1 0.001893081 -0.004802101 0.003585071 18 1 -0.001396056 0.004326130 0.003947508 19 6 0.000975019 0.000969832 0.001495824 20 6 0.000554309 0.001304073 0.002579386 21 8 0.000051459 0.000188973 0.000348947 22 8 -0.000052789 -0.000087947 -0.000193906 23 8 -0.000168870 -0.000147535 -0.000336506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183992 RMS 0.001813099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002840679 RMS 0.000872130 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 19 20 21 Eigenvalues --- 0.00481 0.00618 0.00636 0.01513 0.01519 Eigenvalues --- 0.02156 0.02373 0.02397 0.03144 0.03248 Eigenvalues --- 0.04583 0.04656 0.04675 0.04769 0.04914 Eigenvalues --- 0.05013 0.05020 0.05669 0.05837 0.06956 Eigenvalues --- 0.07766 0.07772 0.08278 0.08288 0.09008 Eigenvalues --- 0.09037 0.09483 0.09772 0.11172 0.11223 Eigenvalues --- 0.11536 0.12308 0.14609 0.15607 0.21465 Eigenvalues --- 0.22159 0.23113 0.23408 0.23960 0.24986 Eigenvalues --- 0.25592 0.26352 0.27518 0.27922 0.28750 Eigenvalues --- 0.29982 0.33846 0.35207 0.36355 0.36806 Eigenvalues --- 0.36969 0.37119 0.37370 0.37691 0.37781 Eigenvalues --- 0.37825 0.38063 0.38085 0.38310 0.38531 Eigenvalues --- 0.59501 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00621 -0.01253 0.00024 0.00054 0.00001 R6 R7 R8 R9 R10 1 -0.00044 -0.00169 0.00045 -0.00105 -0.00052 R11 R12 R13 R14 R15 1 0.00578 -0.00129 0.00038 0.00040 -0.00029 R16 R17 R18 R19 R20 1 -0.00065 -0.00074 0.00017 0.00732 -0.00005 R21 R22 R23 R24 R25 1 0.00005 0.00053 0.00005 -0.00016 0.00002 A1 A2 A3 A4 A5 1 -0.00782 -0.02753 0.03376 -0.01039 0.00917 A6 A7 A8 A9 A10 1 0.00347 -0.02216 0.00223 0.02171 0.00961 A11 A12 A13 A14 A15 1 -0.00699 -0.00510 0.04030 0.00842 -0.05073 A16 A17 A18 A19 A20 1 -0.00661 -0.00451 0.01112 -0.01014 0.01919 A21 A22 A23 A24 A25 1 -0.01754 0.04521 -0.03576 0.00027 -0.01029 A26 A27 A28 A29 A30 1 0.01063 0.00004 0.00998 -0.00691 -0.00008 A31 A32 A33 A34 A35 1 0.00849 -0.00237 -0.00793 0.00371 0.00047 A36 A37 A38 A39 A40 1 -0.00168 0.00299 -0.00464 0.00030 -0.00342 A41 A42 A43 A44 A45 1 0.00764 -0.00193 -0.00008 0.00030 -0.00021 A46 A47 A48 A49 D1 1 -0.00016 0.00032 -0.00014 0.00006 -0.11076 D2 D3 D4 D5 D6 1 -0.10914 -0.11849 -0.14473 -0.14312 -0.15246 D7 D8 D9 D10 D11 1 -0.13619 -0.13457 -0.14392 0.17154 0.23416 D12 D13 D14 D15 D16 1 0.23574 0.21638 0.27900 0.28059 0.21276 D17 D18 D19 D20 D21 1 0.27538 0.27696 -0.01428 -0.01605 -0.02045 D22 D23 D24 D25 D26 1 -0.02222 -0.02525 -0.02701 0.01939 0.02507 D27 D28 D29 D30 D31 1 0.02975 0.00242 0.00810 0.01278 0.00539 D32 D33 D34 D35 D36 1 0.01107 0.01575 -0.14355 -0.19061 -0.19622 D37 D38 D39 D40 D41 1 -0.11985 -0.16690 -0.17252 -0.13638 -0.18343 D42 D43 D44 D45 D46 1 -0.18904 0.02637 0.09012 -0.00938 0.05437 D47 D48 D49 D50 D51 1 -0.01635 0.04740 0.02371 0.03257 0.02284 D52 D53 D54 D55 D56 1 -0.00017 0.00869 -0.00104 0.00472 0.01357 D57 D58 D59 D60 D61 1 0.00384 0.03175 -0.01505 0.03498 -0.01182 D62 D63 D64 D65 D66 1 0.00852 0.00575 0.00812 0.00534 -0.05058 D67 D68 D69 D70 D71 1 -0.05011 0.01114 0.01160 0.01063 0.00427 D72 D73 D74 D75 D76 1 0.00484 0.00460 -0.00176 -0.00119 0.00069 D77 D78 D79 D80 D81 1 -0.00567 -0.00510 -0.00580 -0.00621 -0.00083 D82 1 0.00163 RFO step: Lambda0=5.067565603D-03 Lambda=-7.66532896D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.02313030 RMS(Int)= 0.00047227 Iteration 2 RMS(Cart)= 0.00053615 RMS(Int)= 0.00007502 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95211 0.00131 0.00000 -0.00221 -0.00219 2.94991 R2 2.96866 -0.00022 0.00000 0.00327 0.00331 2.97197 R3 2.04443 -0.00014 0.00000 -0.00005 -0.00005 2.04438 R4 2.04657 -0.00011 0.00000 -0.00017 -0.00017 2.04640 R5 2.82388 0.00034 0.00000 -0.00033 -0.00033 2.82355 R6 2.03916 0.00003 0.00000 0.00017 0.00017 2.03933 R7 2.96546 0.00051 0.00000 0.00010 0.00008 2.96554 R8 2.96233 0.00112 0.00000 -0.00042 -0.00042 2.96191 R9 2.81987 -0.00003 0.00000 0.00024 0.00023 2.82010 R10 2.03922 0.00004 0.00000 0.00019 0.00019 2.03941 R11 2.96036 0.00077 0.00000 -0.00240 -0.00240 2.95797 R12 2.04489 0.00006 0.00000 0.00038 0.00038 2.04527 R13 2.04743 -0.00038 0.00000 -0.00006 -0.00006 2.04737 R14 2.49051 -0.00009 0.00000 -0.00020 -0.00021 2.49030 R15 2.80372 -0.00001 0.00000 0.00009 0.00008 2.80381 R16 2.80352 -0.00005 0.00000 0.00021 0.00021 2.80373 R17 2.04586 0.00000 0.00000 0.00021 0.00021 2.04607 R18 2.04523 -0.00003 0.00000 -0.00001 -0.00001 2.04522 R19 2.90948 0.00038 0.00000 -0.00120 -0.00123 2.90826 R20 2.04300 0.00006 0.00000 0.00004 0.00004 2.04304 R21 2.04764 -0.00034 0.00000 0.00005 0.00005 2.04769 R22 2.64148 0.00012 0.00000 -0.00015 -0.00014 2.64134 R23 2.24554 0.00003 0.00000 -0.00001 -0.00001 2.24552 R24 2.64285 -0.00002 0.00000 0.00007 0.00008 2.64293 R25 2.24578 0.00001 0.00000 -0.00002 -0.00002 2.24577 A1 1.87633 0.00022 0.00000 0.00310 0.00266 1.87899 A2 1.92948 -0.00006 0.00000 0.00788 0.00797 1.93745 A3 1.91041 0.00012 0.00000 -0.01033 -0.01020 1.90021 A4 1.93430 -0.00028 0.00000 0.00299 0.00306 1.93736 A5 1.92107 0.00015 0.00000 -0.00266 -0.00255 1.91852 A6 1.89235 -0.00015 0.00000 -0.00117 -0.00121 1.89113 A7 1.79038 -0.00005 0.00000 0.00762 0.00753 1.79792 A8 1.98599 -0.00016 0.00000 -0.00153 -0.00141 1.98458 A9 1.78907 0.00097 0.00000 -0.00482 -0.00493 1.78414 A10 1.95863 0.00032 0.00000 -0.00244 -0.00245 1.95618 A11 1.95475 -0.00079 0.00000 0.00062 0.00071 1.95545 A12 1.97103 -0.00025 0.00000 0.00094 0.00093 1.97195 A13 1.84295 0.00010 0.00000 -0.01113 -0.01125 1.83169 A14 1.93739 -0.00005 0.00000 -0.00211 -0.00201 1.93538 A15 1.92259 0.00032 0.00000 0.01386 0.01379 1.93637 A16 2.00265 -0.00007 0.00000 0.00137 0.00134 2.00399 A17 1.78804 -0.00031 0.00000 0.00231 0.00243 1.79047 A18 1.96158 0.00002 0.00000 -0.00367 -0.00370 1.95788 A19 1.94171 -0.00011 0.00000 0.00282 0.00231 1.94402 A20 1.91432 0.00029 0.00000 -0.00562 -0.00553 1.90879 A21 1.93273 -0.00029 0.00000 0.00504 0.00510 1.93783 A22 1.89599 0.00017 0.00000 -0.01308 -0.01295 1.88304 A23 1.89864 0.00010 0.00000 0.01043 0.01051 1.90916 A24 1.87898 -0.00015 0.00000 0.00007 0.00006 1.87903 A25 2.04757 0.00008 0.00000 0.00263 0.00255 2.05013 A26 2.30965 -0.00002 0.00000 -0.00202 -0.00197 2.30769 A27 1.90523 0.00011 0.00000 0.00007 0.00008 1.90531 A28 2.00260 0.00024 0.00000 -0.00220 -0.00230 2.00030 A29 2.36845 -0.00019 0.00000 0.00143 0.00145 2.36990 A30 1.91049 -0.00002 0.00000 0.00000 -0.00001 1.91048 A31 1.85783 0.00025 0.00000 -0.00126 -0.00125 1.85658 A32 1.98545 -0.00036 0.00000 -0.00136 -0.00130 1.98415 A33 1.86924 0.00034 0.00000 0.00369 0.00356 1.87280 A34 1.88290 0.00000 0.00000 -0.00099 -0.00101 1.88189 A35 1.90168 0.00016 0.00000 0.00054 0.00063 1.90231 A36 1.96275 -0.00034 0.00000 -0.00061 -0.00062 1.96213 A37 1.89884 0.00021 0.00000 0.00035 0.00032 1.89915 A38 1.99479 -0.00041 0.00000 -0.00050 -0.00047 1.99431 A39 1.83655 0.00035 0.00000 0.00087 0.00085 1.83740 A40 1.96847 -0.00007 0.00000 -0.00018 -0.00013 1.96835 A41 1.88536 0.00001 0.00000 -0.00158 -0.00162 1.88374 A42 1.87201 -0.00005 0.00000 0.00103 0.00103 1.87304 A43 1.83770 -0.00003 0.00000 0.00002 0.00001 1.83772 A44 2.30145 -0.00001 0.00000 -0.00009 -0.00009 2.30136 A45 2.14400 0.00004 0.00000 0.00007 0.00007 2.14407 A46 1.84019 -0.00009 0.00000 -0.00002 -0.00003 1.84016 A47 2.29977 0.00001 0.00000 -0.00004 -0.00003 2.29973 A48 2.14322 0.00007 0.00000 0.00005 0.00006 2.14328 A49 1.93085 0.00003 0.00000 0.00001 0.00001 1.93086 D1 -1.10957 0.00040 0.00000 0.03423 0.03424 -1.07534 D2 3.05380 0.00013 0.00000 0.03303 0.03303 3.08683 D3 0.91976 -0.00012 0.00000 0.03591 0.03591 0.95567 D4 1.00387 0.00017 0.00000 0.04452 0.04450 1.04837 D5 -1.11594 -0.00010 0.00000 0.04332 0.04330 -1.07265 D6 3.03320 -0.00035 0.00000 0.04619 0.04617 3.07937 D7 3.08723 0.00002 0.00000 0.04142 0.04145 3.12868 D8 0.96742 -0.00025 0.00000 0.04023 0.04025 1.00767 D9 -1.16662 -0.00050 0.00000 0.04310 0.04312 -1.12350 D10 0.24055 -0.00034 0.00000 -0.05239 -0.05241 0.18814 D11 2.33864 -0.00001 0.00000 -0.07063 -0.07067 2.26797 D12 -1.87322 -0.00019 0.00000 -0.07096 -0.07095 -1.94417 D13 -1.86986 -0.00025 0.00000 -0.06577 -0.06575 -1.93562 D14 0.22822 0.00008 0.00000 -0.08401 -0.08401 0.14421 D15 2.29955 -0.00010 0.00000 -0.08435 -0.08429 2.21526 D16 2.32012 0.00002 0.00000 -0.06450 -0.06454 2.25558 D17 -1.86498 0.00036 0.00000 -0.08274 -0.08280 -1.94778 D18 0.20635 0.00018 0.00000 -0.08308 -0.08308 0.12327 D19 0.99644 -0.00003 0.00000 0.00402 0.00388 1.00031 D20 -1.90079 -0.00103 0.00000 -0.00008 -0.00017 -1.90096 D21 3.13485 -0.00008 0.00000 0.00567 0.00562 3.14047 D22 0.23762 -0.00108 0.00000 0.00158 0.00157 0.23919 D23 -0.91009 -0.00081 0.00000 0.00544 0.00543 -0.90466 D24 2.47587 -0.00181 0.00000 0.00134 0.00138 2.47724 D25 -1.43055 0.00165 0.00000 0.00019 0.00033 -1.43022 D26 2.63527 0.00188 0.00000 0.00052 0.00060 2.63587 D27 0.58624 0.00193 0.00000 -0.00103 -0.00095 0.58529 D28 0.47681 0.00178 0.00000 0.00669 0.00671 0.48352 D29 -1.74055 0.00201 0.00000 0.00702 0.00698 -1.73358 D30 2.49361 0.00207 0.00000 0.00547 0.00542 2.49903 D31 2.70847 0.00134 0.00000 0.00466 0.00473 2.71319 D32 0.49110 0.00157 0.00000 0.00499 0.00500 0.49610 D33 -1.55792 0.00163 0.00000 0.00344 0.00344 -1.55448 D34 0.79582 0.00004 0.00000 0.04253 0.04249 0.83831 D35 -1.31307 -0.00036 0.00000 0.05630 0.05627 -1.25680 D36 2.92943 -0.00033 0.00000 0.05770 0.05766 2.98709 D37 2.97633 -0.00002 0.00000 0.03555 0.03555 3.01188 D38 0.86744 -0.00042 0.00000 0.04932 0.04934 0.91678 D39 -1.17324 -0.00039 0.00000 0.05073 0.05073 -1.12252 D40 -1.12276 0.00021 0.00000 0.03939 0.03941 -1.08334 D41 3.05154 -0.00019 0.00000 0.05316 0.05320 3.10474 D42 1.01086 -0.00016 0.00000 0.05456 0.05459 1.06544 D43 -1.05206 0.00020 0.00000 -0.00629 -0.00614 -1.05820 D44 2.01963 0.00069 0.00000 -0.02261 -0.02250 1.99713 D45 3.09182 0.00024 0.00000 0.00360 0.00366 3.09549 D46 -0.11967 0.00073 0.00000 -0.01272 -0.01270 -0.13236 D47 0.96096 0.00047 0.00000 0.00578 0.00582 0.96678 D48 -2.25053 0.00096 0.00000 -0.01053 -0.01054 -2.26107 D49 2.68768 0.00145 0.00000 0.00144 0.00135 2.68902 D50 -1.52437 0.00141 0.00000 -0.00140 -0.00147 -1.52584 D51 0.65547 0.00098 0.00000 -0.00035 -0.00048 0.65499 D52 0.73329 0.00137 0.00000 0.00758 0.00758 0.74087 D53 2.80443 0.00133 0.00000 0.00474 0.00476 2.80919 D54 -1.29892 0.00090 0.00000 0.00579 0.00575 -1.29317 D55 -1.42529 0.00164 0.00000 0.00642 0.00640 -1.41888 D56 0.64586 0.00160 0.00000 0.00357 0.00359 0.64944 D57 2.82569 0.00117 0.00000 0.00463 0.00458 2.83027 D58 0.11819 -0.00037 0.00000 -0.01091 -0.01089 0.10730 D59 -2.97165 -0.00072 0.00000 0.00109 0.00111 -2.97053 D60 3.06929 0.00038 0.00000 -0.00810 -0.00811 3.06119 D61 -0.02054 0.00003 0.00000 0.00390 0.00390 -0.01664 D62 2.93657 0.00087 0.00000 0.00124 0.00118 2.93775 D63 -0.19941 0.00084 0.00000 0.00200 0.00196 -0.19745 D64 0.02455 -0.00006 0.00000 -0.00291 -0.00291 0.02164 D65 -3.11143 -0.00009 0.00000 -0.00215 -0.00214 -3.11356 D66 -3.06536 -0.00047 0.00000 0.01235 0.01240 -3.05296 D67 0.06766 -0.00045 0.00000 0.01245 0.01250 0.08016 D68 0.00891 0.00000 0.00000 -0.00343 -0.00344 0.00546 D69 -3.14125 0.00003 0.00000 -0.00333 -0.00335 3.13858 D70 0.54907 -0.00177 0.00000 -0.01135 -0.01140 0.53767 D71 2.78139 -0.00219 0.00000 -0.01187 -0.01186 2.76952 D72 -1.43596 -0.00229 0.00000 -0.01173 -0.01172 -1.44768 D73 -1.45392 -0.00232 0.00000 -0.01207 -0.01211 -1.46603 D74 0.77840 -0.00274 0.00000 -0.01258 -0.01257 0.76582 D75 2.84424 -0.00284 0.00000 -0.01244 -0.01243 2.83181 D76 2.74259 -0.00221 0.00000 -0.01081 -0.01087 2.73171 D77 -1.30828 -0.00263 0.00000 -0.01133 -0.01134 -1.31962 D78 0.75756 -0.00273 0.00000 -0.01119 -0.01120 0.74636 D79 0.00724 -0.00004 0.00000 0.00151 0.00153 0.00877 D80 -3.12676 -0.00007 0.00000 0.00142 0.00145 -3.12532 D81 -0.01878 0.00006 0.00000 0.00067 0.00066 -0.01812 D82 3.11783 0.00009 0.00000 0.00000 -0.00003 3.11780 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.122693 0.001800 NO RMS Displacement 0.023121 0.001200 NO Predicted change in Energy= 4.327562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043054 -0.128466 0.108960 2 6 0 0.037309 0.041536 1.658620 3 6 0 2.480310 0.061757 0.678242 4 6 0 1.409719 0.049608 -0.466465 5 1 0 -0.448550 -1.096205 -0.154528 6 1 0 -0.695797 0.635930 -0.293923 7 1 0 1.638122 -0.777140 -1.126550 8 1 0 1.490021 0.962938 -1.043682 9 6 0 0.941575 -1.073425 2.072953 10 6 0 2.143088 -1.113999 1.533188 11 1 0 3.479563 0.053787 0.270659 12 1 0 -0.921604 -0.009537 2.151041 13 6 0 2.247770 1.267352 1.649114 14 1 0 2.667570 0.975927 2.603656 15 1 0 2.739342 2.179141 1.335524 16 6 0 0.726772 1.443773 1.803734 17 1 0 0.456894 1.980709 2.702458 18 1 0 0.371061 2.025331 0.961460 19 6 0 2.796456 -2.400822 1.877384 20 6 0 0.691478 -2.341893 2.800853 21 8 0 1.862055 -3.092845 2.653054 22 8 0 3.862710 -2.847298 1.602118 23 8 0 -0.254923 -2.736404 3.401689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561027 0.000000 3 C 2.593768 2.632452 0.000000 4 C 1.572696 2.529735 1.567376 0.000000 5 H 1.081837 2.194999 3.257699 2.205301 0.000000 6 H 1.082908 2.168681 3.370821 2.192428 1.755236 7 H 2.184861 3.315118 2.161089 1.082309 2.323968 8 H 2.206822 3.203403 2.181243 1.083421 2.964578 9 C 2.391592 1.494157 2.366762 2.815848 2.625764 10 C 2.789071 2.405264 1.492331 2.427019 3.092780 11 H 3.531034 3.711563 1.079211 2.197186 4.115014 12 H 2.226227 1.079167 3.707726 3.505695 2.592350 13 C 3.093261 2.527618 1.565288 2.580873 4.013686 14 H 3.845865 2.946939 2.139624 3.444691 4.648819 15 H 3.817229 3.460452 2.232136 3.090303 4.807370 16 C 2.436560 1.569295 2.500319 2.750257 3.415796 17 H 3.380059 2.241883 3.445872 3.831331 4.295300 18 H 2.353103 2.129053 2.895646 2.649767 3.414847 19 C 4.043976 3.691322 2.757206 3.663505 4.044843 20 C 3.561613 2.722750 3.671911 4.112239 3.403774 21 O 4.346193 3.760710 3.772749 4.450956 4.148250 22 O 4.987641 4.793980 3.350698 4.322992 4.973841 23 O 4.205745 3.292512 4.767427 5.049307 3.921023 6 7 8 9 10 6 H 0.000000 7 H 2.852580 0.000000 8 H 2.333853 1.748334 0.000000 9 C 3.347385 3.287823 3.763108 0.000000 10 C 3.802611 2.728126 3.373488 1.317811 0.000000 11 H 4.253384 2.456326 2.551926 3.310628 2.178043 12 H 2.538792 4.228949 4.119210 2.146949 3.315707 13 C 3.583110 3.500847 2.813894 2.713858 2.386468 14 H 4.452393 4.248229 3.832736 2.731401 2.405987 15 H 4.103265 4.001761 2.949673 3.788793 3.352515 16 C 2.660165 3.788083 2.986892 2.540651 2.936212 17 H 3.480722 4.864394 4.017060 3.155777 3.713174 18 H 2.155136 3.717402 2.530088 3.341137 3.649979 19 C 5.111973 3.605787 4.642658 2.289282 1.483669 20 C 4.513269 4.332329 5.132253 1.483711 2.285141 21 O 5.397318 4.438247 5.500330 2.293873 2.291050 22 O 6.042171 4.084112 5.210356 3.449832 2.442576 23 O 5.022405 5.284626 6.040801 2.441852 3.445859 11 12 13 14 15 11 H 0.000000 12 H 4.786452 0.000000 13 C 2.211379 3.453593 0.000000 14 H 2.636770 3.749422 1.082733 0.000000 15 H 2.489778 4.342569 1.082285 1.749581 0.000000 16 C 3.443870 2.224831 1.538982 2.150687 2.193268 17 H 4.331652 2.483021 2.196736 2.430316 2.667856 18 H 3.745262 2.688266 2.137624 3.011978 2.402569 19 C 3.012193 4.429119 3.716001 3.456373 4.612259 20 C 4.462576 2.909325 4.095754 3.866750 5.175006 21 O 4.265375 4.184203 4.490878 4.148035 5.504484 22 O 3.214945 5.589621 4.420474 4.128982 5.157336 23 O 5.615594 3.073172 5.036373 4.791578 6.115328 16 17 18 19 20 16 C 0.000000 17 H 1.081129 0.000000 18 H 1.083589 1.743684 0.000000 19 C 4.366913 5.035088 5.129551 0.000000 20 C 3.914941 4.330081 4.749598 2.299391 0.000000 21 O 4.753011 5.264776 5.592878 1.397735 1.398579 22 O 5.318651 6.009990 6.028646 1.188280 3.427698 23 O 4.581601 4.821489 5.387086 3.427394 1.188409 21 22 23 21 O 0.000000 22 O 2.273187 0.000000 23 O 2.273565 4.495070 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 -1.626807 0.767976 1.357609 2 6 0 -1.116499 1.290285 -0.022096 3 6 0 -1.065295 -1.341584 -0.043138 4 6 0 -1.740627 -0.797712 1.262541 5 1 0 -0.956632 1.060322 2.154962 6 1 0 -2.600892 1.197389 1.556234 7 1 0 -1.236926 -1.246224 2.109013 8 1 0 -2.776271 -1.114657 1.290611 9 6 0 0.222769 0.640923 -0.153231 10 6 0 0.268812 -0.674705 -0.092984 11 1 0 -1.032672 -2.420293 -0.038865 12 1 0 -1.053475 2.365914 -0.082520 13 6 0 -1.776698 -0.776991 -1.317997 14 1 0 -1.038269 -0.788159 -2.109773 15 1 0 -2.620761 -1.370923 -1.643792 16 6 0 -2.166242 0.681111 -1.016899 17 1 0 -2.321334 1.266418 -1.912557 18 1 0 -3.102968 0.670500 -0.472292 19 6 0 1.682405 -1.116298 -0.003408 20 6 0 1.603297 1.180278 -0.085139 21 8 0 2.437275 0.060046 -0.010407 22 8 0 2.172566 -2.196202 0.071153 23 8 0 2.018847 2.293659 -0.081066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838553 0.7985107 0.6108289 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.4518527568 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701861663 A.U. after 12 cycles Convg = 0.8297D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281457 0.001056127 -0.001290808 2 6 -0.000101951 0.000777533 0.000210830 3 6 0.001088323 0.000059698 0.001808143 4 6 -0.000174318 -0.001093942 -0.001412111 5 1 0.000761877 -0.000215597 0.000289884 6 1 -0.000732551 -0.001149089 -0.000655275 7 1 0.000257188 0.001042235 -0.001315556 8 1 -0.000627910 0.000191919 0.001058400 9 6 -0.001255599 -0.002380128 -0.001997769 10 6 -0.003197928 -0.000865121 -0.002504436 11 1 0.000561828 -0.002402870 0.001309053 12 1 -0.001431601 0.001029043 -0.002618766 13 6 0.000992608 -0.002303266 0.002157060 14 1 0.002542164 0.004805555 0.000343275 15 1 -0.002477982 -0.000437667 -0.005057053 16 6 -0.000417258 0.000116612 -0.001900370 17 1 0.001943925 -0.004707311 0.003479071 18 1 -0.001452561 0.004183461 0.004047993 19 6 0.001069010 0.001064597 0.001667963 20 6 0.000540331 0.001283292 0.002568508 21 8 0.000055369 0.000191558 0.000358389 22 8 -0.000068289 -0.000100643 -0.000215682 23 8 -0.000156132 -0.000145997 -0.000330743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057053 RMS 0.001842909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002775028 RMS 0.000889827 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 20 21 22 Eigenvalues --- 0.00443 0.00618 0.00636 0.01513 0.01519 Eigenvalues --- 0.02156 0.02373 0.02397 0.03144 0.03247 Eigenvalues --- 0.04583 0.04656 0.04675 0.04767 0.04920 Eigenvalues --- 0.05013 0.05020 0.05671 0.05837 0.06956 Eigenvalues --- 0.07768 0.07773 0.08279 0.08288 0.09009 Eigenvalues --- 0.09042 0.09479 0.09772 0.11171 0.11218 Eigenvalues --- 0.11536 0.12306 0.14605 0.15591 0.21459 Eigenvalues --- 0.22169 0.23114 0.23439 0.23974 0.25073 Eigenvalues --- 0.25594 0.26365 0.27533 0.27941 0.28823 Eigenvalues --- 0.29988 0.33852 0.35215 0.36349 0.36806 Eigenvalues --- 0.36969 0.37119 0.37369 0.37696 0.37781 Eigenvalues --- 0.37827 0.38064 0.38085 0.38310 0.38531 Eigenvalues --- 0.59538 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00518 -0.00710 0.00015 0.00081 0.00156 R6 R7 R8 R9 R10 1 -0.00059 0.00045 0.00123 -0.00147 -0.00061 R11 R12 R13 R14 R15 1 0.00794 -0.00132 0.00043 0.00053 -0.00030 R16 R17 R18 R19 R20 1 -0.00067 -0.00073 -0.00002 0.00141 -0.00016 R21 R22 R23 R24 R25 1 0.00033 0.00062 0.00003 -0.00025 0.00008 A1 A2 A3 A4 A5 1 -0.00965 -0.02435 0.03158 -0.00827 0.00682 A6 A7 A8 A9 A10 1 0.00487 -0.02773 0.00585 0.01293 0.00703 A11 A12 A13 A14 A15 1 0.00217 -0.00188 0.03549 0.00515 -0.04497 A16 A17 A18 A19 A20 1 -0.00309 -0.00608 0.01183 -0.00614 0.01762 A21 A22 A23 A24 A25 1 -0.01653 0.04063 -0.03504 0.00154 -0.00710 A26 A27 A28 A29 A30 1 0.00371 -0.00024 0.00588 -0.00328 0.00012 A31 A32 A33 A34 A35 1 0.00477 0.00475 -0.01420 0.00312 -0.00185 A36 A37 A38 A39 A40 1 0.00338 -0.00237 0.00296 -0.00368 0.00285 A41 A42 A43 A44 A45 1 0.00327 -0.00339 -0.00012 0.00033 -0.00021 A46 A47 A48 A49 D1 1 0.00010 -0.00004 -0.00005 -0.00006 -0.11736 D2 D3 D4 D5 D6 1 -0.11087 -0.12016 -0.14868 -0.14220 -0.15148 D7 D8 D9 D10 D11 1 -0.13753 -0.13104 -0.14033 0.17700 0.23495 D12 D13 D14 D15 D16 1 0.23787 0.21832 0.27628 0.27919 0.21310 D17 D18 D19 D20 D21 1 0.27105 0.27397 -0.00943 0.01228 -0.01608 D22 D23 D24 D25 D26 1 0.00563 -0.01097 0.01074 -0.01343 -0.01757 D27 D28 D29 D30 D31 1 -0.01263 -0.03773 -0.04186 -0.03693 -0.02782 D32 D33 D34 D35 D36 1 -0.03195 -0.02701 -0.13951 -0.18347 -0.18905 D37 D38 D39 D40 D41 1 -0.11730 -0.16126 -0.16684 -0.13136 -0.17532 D42 D43 D44 D45 D46 1 -0.18090 0.01628 0.06312 -0.01360 0.03323 D47 D48 D49 D50 D51 1 -0.02231 0.02453 -0.01351 -0.00379 -0.00686 D52 D53 D54 D55 D56 1 -0.03331 -0.02360 -0.02667 -0.03209 -0.02238 D57 D58 D59 D60 D61 1 -0.02544 0.03819 0.00383 0.02202 -0.01234 D62 D63 D64 D65 D66 1 -0.01149 -0.01314 0.00966 0.00801 -0.03493 D67 D68 D69 D70 D71 1 -0.03526 0.01044 0.01011 0.05142 0.05560 D72 D73 D74 D75 D76 1 0.05523 0.05418 0.05837 0.05800 0.04939 D77 D78 D79 D80 D81 1 0.05358 0.05320 -0.00408 -0.00380 -0.00284 D82 1 -0.00137 RFO step: Lambda0=4.431809250D-03 Lambda=-7.79270224D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02331269 RMS(Int)= 0.00046902 Iteration 2 RMS(Cart)= 0.00053339 RMS(Int)= 0.00007687 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94991 0.00165 0.00000 0.00153 0.00155 2.95146 R2 2.97197 -0.00040 0.00000 -0.00219 -0.00216 2.96981 R3 2.04438 -0.00016 0.00000 0.00005 0.00005 2.04442 R4 2.04640 -0.00013 0.00000 0.00024 0.00024 2.04664 R5 2.82355 0.00034 0.00000 0.00044 0.00044 2.82399 R6 2.03933 0.00003 0.00000 -0.00017 -0.00017 2.03916 R7 2.96554 0.00051 0.00000 0.00010 0.00007 2.96561 R8 2.96191 0.00133 0.00000 0.00035 0.00035 2.96226 R9 2.82010 -0.00001 0.00000 -0.00045 -0.00045 2.81965 R10 2.03941 0.00004 0.00000 -0.00018 -0.00018 2.03923 R11 2.95797 0.00084 0.00000 0.00233 0.00233 2.96029 R12 2.04527 0.00006 0.00000 -0.00040 -0.00040 2.04487 R13 2.04737 -0.00045 0.00000 0.00013 0.00013 2.04750 R14 2.49030 -0.00005 0.00000 0.00015 0.00014 2.49044 R15 2.80381 -0.00001 0.00000 -0.00009 -0.00010 2.80371 R16 2.80373 -0.00006 0.00000 -0.00020 -0.00020 2.80353 R17 2.04607 -0.00001 0.00000 -0.00022 -0.00022 2.04585 R18 2.04522 -0.00003 0.00000 0.00000 0.00000 2.04522 R19 2.90826 0.00046 0.00000 0.00052 0.00049 2.90875 R20 2.04304 0.00007 0.00000 -0.00005 -0.00005 2.04299 R21 2.04769 -0.00042 0.00000 0.00010 0.00010 2.04779 R22 2.64134 0.00011 0.00000 0.00019 0.00020 2.64153 R23 2.24552 0.00003 0.00000 0.00001 0.00001 2.24553 R24 2.64293 -0.00003 0.00000 -0.00007 -0.00007 2.64287 R25 2.24577 0.00001 0.00000 0.00002 0.00002 2.24579 A1 1.87899 0.00023 0.00000 -0.00283 -0.00328 1.87570 A2 1.93745 -0.00009 0.00000 -0.00736 -0.00726 1.93019 A3 1.90021 0.00023 0.00000 0.00948 0.00962 1.90983 A4 1.93736 -0.00035 0.00000 -0.00250 -0.00242 1.93494 A5 1.91852 0.00016 0.00000 0.00206 0.00219 1.92071 A6 1.89113 -0.00016 0.00000 0.00145 0.00140 1.89253 A7 1.79792 -0.00005 0.00000 -0.00825 -0.00833 1.78958 A8 1.98458 -0.00013 0.00000 0.00168 0.00180 1.98638 A9 1.78414 0.00105 0.00000 0.00405 0.00394 1.78808 A10 1.95618 0.00033 0.00000 0.00216 0.00215 1.95833 A11 1.95545 -0.00086 0.00000 0.00050 0.00058 1.95604 A12 1.97195 -0.00027 0.00000 -0.00062 -0.00063 1.97132 A13 1.83169 0.00018 0.00000 0.01077 0.01065 1.84234 A14 1.93538 -0.00007 0.00000 0.00159 0.00169 1.93707 A15 1.93637 0.00033 0.00000 -0.01365 -0.01373 1.92264 A16 2.00399 -0.00006 0.00000 -0.00099 -0.00102 2.00298 A17 1.79047 -0.00046 0.00000 -0.00175 -0.00164 1.78884 A18 1.95788 0.00007 0.00000 0.00353 0.00350 1.96139 A19 1.94402 -0.00012 0.00000 -0.00187 -0.00238 1.94165 A20 1.90879 0.00032 0.00000 0.00531 0.00541 1.91420 A21 1.93783 -0.00035 0.00000 -0.00499 -0.00493 1.93291 A22 1.88304 0.00026 0.00000 0.01227 0.01241 1.89545 A23 1.90916 0.00009 0.00000 -0.01056 -0.01047 1.89868 A24 1.87903 -0.00018 0.00000 0.00047 0.00046 1.87949 A25 2.05013 0.00005 0.00000 -0.00218 -0.00227 2.04786 A26 2.30769 0.00000 0.00000 0.00123 0.00129 2.30897 A27 1.90531 0.00011 0.00000 -0.00007 -0.00005 1.90526 A28 2.00030 0.00027 0.00000 0.00185 0.00175 2.00205 A29 2.36990 -0.00021 0.00000 -0.00105 -0.00101 2.36888 A30 1.91048 -0.00003 0.00000 0.00003 0.00003 1.91051 A31 1.85658 0.00024 0.00000 0.00155 0.00157 1.85815 A32 1.98415 -0.00033 0.00000 0.00124 0.00131 1.98545 A33 1.87280 0.00033 0.00000 -0.00414 -0.00429 1.86850 A34 1.88189 0.00001 0.00000 0.00095 0.00092 1.88281 A35 1.90231 0.00017 0.00000 -0.00049 -0.00041 1.90190 A36 1.96213 -0.00036 0.00000 0.00091 0.00091 1.96305 A37 1.89915 0.00019 0.00000 -0.00060 -0.00064 1.89851 A38 1.99431 -0.00038 0.00000 0.00071 0.00074 1.99506 A39 1.83740 0.00034 0.00000 -0.00101 -0.00102 1.83638 A40 1.96835 -0.00004 0.00000 0.00074 0.00080 1.96914 A41 1.88374 0.00002 0.00000 0.00105 0.00102 1.88476 A42 1.87304 -0.00008 0.00000 -0.00098 -0.00098 1.87206 A43 1.83772 -0.00002 0.00000 -0.00004 -0.00004 1.83768 A44 2.30136 -0.00001 0.00000 0.00010 0.00010 2.30147 A45 2.14407 0.00003 0.00000 -0.00006 -0.00006 2.14401 A46 1.84016 -0.00008 0.00000 0.00002 0.00001 1.84017 A47 2.29973 0.00002 0.00000 -0.00001 0.00000 2.29973 A48 2.14328 0.00006 0.00000 -0.00001 -0.00001 2.14327 A49 1.93086 0.00003 0.00000 -0.00001 -0.00001 1.93085 D1 -1.07534 0.00030 0.00000 -0.03519 -0.03518 -1.11051 D2 3.08683 0.00001 0.00000 -0.03331 -0.03330 3.05353 D3 0.95567 -0.00027 0.00000 -0.03610 -0.03609 0.91958 D4 1.04837 -0.00003 0.00000 -0.04461 -0.04463 1.00374 D5 -1.07265 -0.00033 0.00000 -0.04273 -0.04275 -1.11540 D6 3.07937 -0.00061 0.00000 -0.04552 -0.04554 3.03383 D7 3.12868 -0.00014 0.00000 -0.04131 -0.04127 3.08741 D8 1.00767 -0.00043 0.00000 -0.03943 -0.03940 0.96827 D9 -1.12350 -0.00071 0.00000 -0.04221 -0.04219 -1.16569 D10 0.18814 -0.00015 0.00000 0.05313 0.05311 0.24125 D11 2.26797 0.00031 0.00000 0.07062 0.07057 2.33854 D12 -1.94417 0.00007 0.00000 0.07150 0.07152 -1.87265 D13 -1.93562 0.00003 0.00000 0.06557 0.06560 -1.87002 D14 0.14421 0.00048 0.00000 0.08306 0.08306 0.22727 D15 2.21526 0.00024 0.00000 0.08394 0.08401 2.29927 D16 2.25558 0.00035 0.00000 0.06402 0.06398 2.31955 D17 -1.94778 0.00080 0.00000 0.08151 0.08144 -1.86634 D18 0.12327 0.00056 0.00000 0.08239 0.08239 0.20566 D19 1.00031 -0.00010 0.00000 -0.00286 -0.00301 0.99730 D20 -1.90096 -0.00105 0.00000 0.00322 0.00312 -1.89784 D21 3.14047 -0.00012 0.00000 -0.00488 -0.00494 3.13553 D22 0.23919 -0.00107 0.00000 0.00121 0.00120 0.24039 D23 -0.90466 -0.00094 0.00000 -0.00351 -0.00351 -0.90818 D24 2.47724 -0.00189 0.00000 0.00258 0.00262 2.47986 D25 -1.43022 0.00172 0.00000 -0.00346 -0.00332 -1.43354 D26 2.63587 0.00191 0.00000 -0.00451 -0.00442 2.63145 D27 0.58529 0.00200 0.00000 -0.00304 -0.00296 0.58233 D28 0.48352 0.00187 0.00000 -0.01063 -0.01062 0.47290 D29 -1.73358 0.00206 0.00000 -0.01168 -0.01173 -1.74530 D30 2.49903 0.00214 0.00000 -0.01021 -0.01026 2.48877 D31 2.71319 0.00135 0.00000 -0.00776 -0.00770 2.70550 D32 0.49610 0.00154 0.00000 -0.00881 -0.00881 0.48729 D33 -1.55448 0.00163 0.00000 -0.00734 -0.00734 -1.56182 D34 0.83831 -0.00017 0.00000 -0.04201 -0.04204 0.79626 D35 -1.25680 -0.00065 0.00000 -0.05526 -0.05529 -1.31208 D36 2.98709 -0.00063 0.00000 -0.05696 -0.05701 2.93008 D37 3.01188 -0.00017 0.00000 -0.03531 -0.03531 2.97657 D38 0.91678 -0.00065 0.00000 -0.04857 -0.04855 0.86823 D39 -1.12252 -0.00063 0.00000 -0.05027 -0.05027 -1.17279 D40 -1.08334 0.00013 0.00000 -0.03964 -0.03961 -1.12295 D41 3.10474 -0.00036 0.00000 -0.05290 -0.05285 3.05189 D42 1.06544 -0.00034 0.00000 -0.05460 -0.05457 1.01087 D43 -1.05820 0.00026 0.00000 0.00505 0.00521 -1.05299 D44 1.99713 0.00080 0.00000 0.01941 0.01952 2.01665 D45 3.09549 0.00025 0.00000 -0.00402 -0.00395 3.09154 D46 -0.13236 0.00079 0.00000 0.01034 0.01036 -0.12200 D47 0.96678 0.00051 0.00000 -0.00662 -0.00659 0.96019 D48 -2.26107 0.00105 0.00000 0.00773 0.00772 -2.25335 D49 2.68902 0.00142 0.00000 -0.00325 -0.00335 2.68568 D50 -1.52584 0.00139 0.00000 -0.00035 -0.00042 -1.52626 D51 0.65499 0.00095 0.00000 -0.00145 -0.00158 0.65341 D52 0.74087 0.00131 0.00000 -0.00931 -0.00930 0.73157 D53 2.80919 0.00129 0.00000 -0.00640 -0.00637 2.80282 D54 -1.29317 0.00084 0.00000 -0.00750 -0.00753 -1.30070 D55 -1.41888 0.00164 0.00000 -0.00890 -0.00892 -1.42780 D56 0.64944 0.00162 0.00000 -0.00600 -0.00599 0.64345 D57 2.83027 0.00117 0.00000 -0.00710 -0.00715 2.82312 D58 0.10730 -0.00034 0.00000 0.01135 0.01136 0.11866 D59 -2.97053 -0.00073 0.00000 0.00082 0.00085 -2.96968 D60 3.06119 0.00038 0.00000 0.00685 0.00684 3.06803 D61 -0.01664 0.00000 0.00000 -0.00368 -0.00367 -0.02032 D62 2.93775 0.00085 0.00000 -0.00309 -0.00315 2.93460 D63 -0.19745 0.00081 0.00000 -0.00360 -0.00364 -0.20109 D64 0.02164 -0.00003 0.00000 0.00286 0.00286 0.02451 D65 -3.11356 -0.00007 0.00000 0.00235 0.00237 -3.11119 D66 -3.05296 -0.00050 0.00000 -0.01078 -0.01073 -3.06369 D67 0.08016 -0.00049 0.00000 -0.01085 -0.01081 0.06935 D68 0.00546 0.00003 0.00000 0.00313 0.00312 0.00858 D69 3.13858 0.00004 0.00000 0.00306 0.00304 -3.14157 D70 0.53767 -0.00174 0.00000 0.01468 0.01464 0.55231 D71 2.76952 -0.00212 0.00000 0.01571 0.01571 2.78524 D72 -1.44768 -0.00223 0.00000 0.01563 0.01563 -1.43204 D73 -1.46603 -0.00228 0.00000 0.01528 0.01524 -1.45078 D74 0.76582 -0.00267 0.00000 0.01631 0.01632 0.78214 D75 2.83181 -0.00278 0.00000 0.01623 0.01624 2.84805 D76 2.73171 -0.00217 0.00000 0.01385 0.01378 2.74550 D77 -1.31962 -0.00256 0.00000 0.01488 0.01486 -1.30476 D78 0.74636 -0.00266 0.00000 0.01479 0.01478 0.76115 D79 0.00877 -0.00005 0.00000 -0.00125 -0.00123 0.00753 D80 -3.12532 -0.00005 0.00000 -0.00118 -0.00116 -3.12648 D81 -0.01812 0.00005 0.00000 -0.00081 -0.00083 -0.01895 D82 3.11780 0.00009 0.00000 -0.00037 -0.00039 3.11741 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.121478 0.001800 NO RMS Displacement 0.023330 0.001200 NO Predicted change in Energy= 1.780566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039947 -0.146307 0.109992 2 6 0 0.038075 0.043829 1.658256 3 6 0 2.480463 0.054710 0.675448 4 6 0 1.405880 0.072693 -0.465689 5 1 0 -0.406217 -1.134603 -0.134018 6 1 0 -0.720925 0.584357 -0.308776 7 1 0 1.639554 -0.712857 -1.172261 8 1 0 1.470678 1.018030 -0.991132 9 6 0 0.939813 -1.071835 2.077023 10 6 0 2.137637 -1.119746 1.529534 11 1 0 3.478778 0.039781 0.266013 12 1 0 -0.920730 0.000199 2.151402 13 6 0 2.253419 1.260100 1.649855 14 1 0 2.663033 0.962463 2.606770 15 1 0 2.753682 2.169328 1.342643 16 6 0 0.731994 1.444994 1.792498 17 1 0 0.457891 1.993908 2.682637 18 1 0 0.383222 2.017835 0.941326 19 6 0 2.789340 -2.406150 1.877966 20 6 0 0.688756 -2.336677 2.810776 21 8 0 1.856323 -3.091857 2.661062 22 8 0 3.853406 -2.856705 1.600865 23 8 0 -0.256242 -2.725735 3.417369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561846 0.000000 3 C 2.590872 2.632735 0.000000 4 C 1.571555 2.526434 1.567560 0.000000 5 H 1.081862 2.190513 3.225310 2.202559 0.000000 6 H 1.083036 2.176573 3.390887 2.193108 1.756248 7 H 2.187664 3.339033 2.170326 1.082098 2.332595 8 H 2.202304 3.165546 2.173739 1.083491 2.981813 9 C 2.384480 1.494391 2.367936 2.827110 2.589294 10 C 2.775708 2.403880 1.492092 2.436861 3.039543 11 H 3.527094 3.711711 1.079116 2.198494 4.078283 12 H 2.228138 1.079075 3.708036 3.502505 2.603007 13 C 3.099788 2.527279 1.566520 2.569783 3.998809 14 H 3.843094 2.938362 2.141810 3.436877 4.618431 15 H 3.832226 3.462929 2.234146 3.079369 4.804316 16 C 2.441097 1.569333 2.497566 2.727039 3.414866 17 H 3.383321 2.242411 3.446751 3.808110 4.297419 18 H 2.356629 2.128336 2.884956 2.609425 3.423076 19 C 4.029577 3.690546 2.756317 3.681215 3.984533 20 C 3.552881 2.723691 3.672678 4.129715 3.363890 21 O 4.333597 3.760875 3.772678 4.471448 4.094192 22 O 4.972641 4.793031 3.349284 4.340783 4.911196 23 O 4.199878 3.294175 4.768497 5.066753 3.894425 6 7 8 9 10 6 H 0.000000 7 H 2.828468 0.000000 8 H 2.335981 1.748512 0.000000 9 C 3.345604 3.343105 3.750058 0.000000 10 C 3.801938 2.777291 3.371747 1.317886 0.000000 11 H 4.273693 2.453129 2.563172 3.310860 2.177073 12 H 2.536462 4.255613 4.078031 2.148583 3.315812 13 C 3.624857 3.497675 2.765157 2.710343 2.385697 14 H 4.482694 4.258554 3.790738 2.718177 2.402513 15 H 4.160795 3.984095 2.901395 3.786103 3.351484 16 C 2.695741 3.777536 2.911452 2.541372 2.936473 17 H 3.510697 4.856248 3.933784 3.161929 3.721025 18 H 2.199263 3.674547 2.432399 3.338512 3.642578 19 C 5.103620 3.673301 4.657854 2.289273 1.483562 20 C 4.500138 4.405155 5.130298 1.483659 2.285116 21 O 5.383001 4.516746 5.511662 2.293814 2.291008 22 O 6.034247 4.145775 5.235400 3.449857 2.442535 23 O 5.005677 5.358211 6.035968 2.441815 3.445835 11 12 13 14 15 11 H 0.000000 12 H 4.786641 0.000000 13 C 2.214882 3.451685 0.000000 14 H 2.644981 3.738538 1.082616 0.000000 15 H 2.493967 4.342870 1.082283 1.750074 0.000000 16 C 3.442325 2.224352 1.539243 2.150532 2.194141 17 H 4.334102 2.481468 2.197506 2.435628 2.664021 18 H 3.735132 2.689876 2.138647 3.014142 2.408959 19 C 3.009368 4.430565 3.712228 3.448864 4.606826 20 C 4.461792 2.913110 4.090564 3.850157 5.169469 21 O 4.263305 4.187194 4.485506 4.134155 5.497595 22 O 3.211200 5.590829 4.417063 4.124909 5.151416 23 O 5.615113 3.078138 5.030844 4.773054 6.109483 16 17 18 19 20 16 C 0.000000 17 H 1.081104 0.000000 18 H 1.083643 1.743076 0.000000 19 C 4.367068 5.044170 5.122337 0.000000 20 C 3.916604 4.338626 4.748680 2.299438 0.000000 21 O 4.754107 5.274569 5.588960 1.397839 1.398544 22 O 5.318322 6.018986 6.019826 1.188285 3.427728 23 O 4.583862 4.829580 5.388985 3.427458 1.188421 21 22 23 21 O 0.000000 22 O 2.273247 0.000000 23 O 2.273539 4.495114 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 -1.609181 0.767239 1.364366 2 6 0 -1.112111 1.293537 -0.019575 3 6 0 -1.068133 -1.338713 -0.044481 4 6 0 -1.769119 -0.791707 1.246507 5 1 0 -0.905119 1.024451 2.144471 6 1 0 -2.563454 1.221541 1.600885 7 1 0 -1.324680 -1.269834 2.109528 8 1 0 -2.816128 -1.069160 1.219242 9 6 0 0.225848 0.641424 -0.153060 10 6 0 0.267118 -0.674157 -0.086989 11 1 0 -1.036215 -2.417344 -0.039390 12 1 0 -1.049349 2.369109 -0.079656 13 6 0 -1.771124 -0.768857 -1.323174 14 1 0 -1.026599 -0.770534 -2.109136 15 1 0 -2.611151 -1.362346 -1.660014 16 6 0 -2.165917 0.685775 -1.011000 17 1 0 -2.331021 1.275860 -1.901689 18 1 0 -3.098474 0.668418 -0.459349 19 6 0 1.679177 -1.120678 0.000564 20 6 0 1.608229 1.176027 -0.086195 21 8 0 2.438276 0.053041 -0.009707 22 8 0 2.165692 -2.202179 0.075938 23 8 0 2.027715 2.287949 -0.084565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858518 0.7982138 0.6106368 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5918569139 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701686121 A.U. after 12 cycles Convg = 0.7982D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002287132 0.000678818 -0.001197230 2 6 -0.000064187 0.000648955 0.000197466 3 6 0.000964034 0.000213872 0.001735732 4 6 -0.000122185 -0.000681974 -0.001385534 5 1 0.000252990 0.000117739 -0.000175405 6 1 -0.000362230 -0.000665700 -0.000240926 7 1 0.000246342 0.000567588 -0.000641453 8 1 -0.000527779 -0.000272802 0.000336942 9 6 -0.001169285 -0.002342913 -0.002140875 10 6 -0.002908875 -0.000832575 -0.002332199 11 1 0.000568962 -0.002089424 0.001355673 12 1 -0.001417276 0.000748845 -0.002625975 13 6 0.000799017 -0.002501961 0.002304883 14 1 0.002623187 0.004862260 0.000393277 15 1 -0.002478018 -0.000426400 -0.005202634 16 6 -0.000571687 0.000184691 -0.001993634 17 1 0.001916954 -0.004801236 0.003626414 18 1 -0.001426708 0.004345526 0.004058461 19 6 0.000995999 0.001000016 0.001539025 20 6 0.000557678 0.001299646 0.002570238 21 8 0.000055403 0.000190204 0.000345523 22 8 -0.000061578 -0.000095649 -0.000196650 23 8 -0.000157888 -0.000147525 -0.000331119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202634 RMS 0.001822641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002842651 RMS 0.000891948 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 20 21 22 23 Eigenvalues --- 0.00441 0.00512 0.00639 0.01513 0.01519 Eigenvalues --- 0.02156 0.02364 0.02397 0.03136 0.03244 Eigenvalues --- 0.04585 0.04648 0.04673 0.04770 0.04905 Eigenvalues --- 0.05008 0.05015 0.05663 0.05836 0.06956 Eigenvalues --- 0.07763 0.07766 0.08276 0.08285 0.09001 Eigenvalues --- 0.09031 0.09447 0.09750 0.11170 0.11213 Eigenvalues --- 0.11532 0.12305 0.14605 0.15593 0.21441 Eigenvalues --- 0.22156 0.23112 0.23394 0.23942 0.24983 Eigenvalues --- 0.25590 0.26344 0.27497 0.27875 0.28743 Eigenvalues --- 0.29978 0.33839 0.35206 0.36351 0.36804 Eigenvalues --- 0.36968 0.37119 0.37369 0.37690 0.37780 Eigenvalues --- 0.37824 0.38063 0.38085 0.38310 0.38531 Eigenvalues --- 0.59497 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00691 -0.00318 0.00023 0.00065 0.00480 R6 R7 R8 R9 R10 1 -0.00083 0.00259 0.00376 -0.00210 -0.00079 R11 R12 R13 R14 R15 1 0.00911 -0.00124 0.00042 0.00110 0.00002 R16 R17 R18 R19 R20 1 -0.00092 -0.00045 -0.00031 -0.00299 -0.00038 R21 R22 R23 R24 R25 1 -0.00041 0.00042 0.00003 -0.00070 0.00012 A1 A2 A3 A4 A5 1 -0.01587 -0.02203 0.03281 -0.00776 0.00839 A6 A7 A8 A9 A10 1 0.00509 -0.03540 0.01123 0.00944 0.00511 A11 A12 A13 A14 A15 1 0.00696 0.00027 0.02764 0.00465 -0.03785 A16 A17 A18 A19 A20 1 0.00007 -0.00688 0.01049 -0.00720 0.01590 A21 A22 A23 A24 A25 1 -0.01465 0.03692 -0.03099 0.00102 -0.00483 A26 A27 A28 A29 A30 1 -0.00294 -0.00118 0.00238 -0.00243 0.00048 A31 A32 A33 A34 A35 1 -0.00168 0.01026 -0.01916 0.00598 -0.00387 A36 A37 A38 A39 A40 1 0.00755 -0.00434 0.00494 -0.00246 0.00863 A41 A42 A43 A44 A45 1 -0.00289 -0.00511 -0.00002 0.00039 -0.00039 A46 A47 A48 A49 D1 1 0.00075 -0.00059 -0.00016 -0.00031 -0.11824 D2 D3 D4 D5 D6 1 -0.10729 -0.11992 -0.15081 -0.13987 -0.15250 D7 D8 D9 D10 D11 1 -0.13746 -0.12651 -0.13914 0.17365 0.22562 D12 D13 D14 D15 D16 1 0.22785 0.21531 0.26727 0.26950 0.20848 D17 D18 D19 D20 D21 1 0.26045 0.26268 -0.00193 0.04985 -0.00792 D22 D23 D24 D25 D26 1 0.04387 0.00259 0.05437 -0.02877 -0.04054 D27 D28 D29 D30 D31 1 -0.03536 -0.06181 -0.07358 -0.06840 -0.04862 D32 D33 D34 D35 D36 1 -0.06039 -0.05521 -0.13119 -0.17055 -0.17512 D37 D38 D39 D40 D41 1 -0.10997 -0.14933 -0.15389 -0.12062 -0.15998 D42 D43 D44 D45 D46 1 -0.16454 0.01347 0.02236 -0.01250 -0.00361 D47 D48 D49 D50 D51 1 -0.02076 -0.01187 -0.04341 -0.03121 -0.02888 D52 D53 D54 D55 D56 1 -0.05676 -0.04455 -0.04223 -0.05810 -0.04590 D57 D58 D59 D60 D61 1 -0.04357 0.03569 0.02925 -0.00482 -0.01125 D62 D63 D64 D65 D66 1 -0.03824 -0.03809 0.01077 0.01092 -0.00107 D67 D68 D69 D70 D71 1 -0.00266 0.00756 0.00597 0.07354 0.08317 D72 D73 D74 D75 D76 1 0.08010 0.08740 0.09702 0.09395 0.07775 D77 D78 D79 D80 D81 1 0.08737 0.08430 -0.00047 0.00093 -0.00586 D82 1 -0.00599 RFO step: Lambda0=6.101868354D-03 Lambda=-7.65091944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.146 Iteration 1 RMS(Cart)= 0.02263659 RMS(Int)= 0.00047252 Iteration 2 RMS(Cart)= 0.00053324 RMS(Int)= 0.00007666 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95146 0.00161 0.00000 0.00167 0.00170 2.95316 R2 2.96981 -0.00035 0.00000 -0.00322 -0.00318 2.96663 R3 2.04442 -0.00015 0.00000 0.00006 0.00006 2.04448 R4 2.04664 -0.00013 0.00000 0.00019 0.00019 2.04684 R5 2.82399 0.00035 0.00000 0.00029 0.00029 2.82428 R6 2.03916 0.00003 0.00000 -0.00013 -0.00013 2.03902 R7 2.96561 0.00054 0.00000 -0.00057 -0.00059 2.96502 R8 2.96226 0.00131 0.00000 0.00048 0.00048 2.96274 R9 2.81965 -0.00003 0.00000 -0.00038 -0.00039 2.81925 R10 2.03923 0.00004 0.00000 -0.00014 -0.00014 2.03910 R11 2.96029 0.00082 0.00000 0.00156 0.00157 2.96186 R12 2.04487 0.00006 0.00000 -0.00040 -0.00040 2.04447 R13 2.04750 -0.00043 0.00000 0.00009 0.00009 2.04759 R14 2.49044 -0.00007 0.00000 0.00026 0.00023 2.49068 R15 2.80371 -0.00001 0.00000 -0.00007 -0.00007 2.80364 R16 2.80353 -0.00006 0.00000 -0.00015 -0.00015 2.80337 R17 2.04585 0.00000 0.00000 -0.00027 -0.00027 2.04558 R18 2.04522 -0.00003 0.00000 0.00004 0.00004 2.04526 R19 2.90875 0.00045 0.00000 0.00170 0.00168 2.91043 R20 2.04299 0.00006 0.00000 0.00003 0.00003 2.04302 R21 2.04779 -0.00043 0.00000 0.00013 0.00013 2.04792 R22 2.64153 0.00010 0.00000 0.00018 0.00019 2.64173 R23 2.24553 0.00003 0.00000 0.00001 0.00001 2.24554 R24 2.64287 -0.00003 0.00000 -0.00011 -0.00011 2.64276 R25 2.24579 0.00000 0.00000 0.00001 0.00001 2.24580 A1 1.87570 0.00024 0.00000 -0.00282 -0.00326 1.87245 A2 1.93019 -0.00006 0.00000 -0.00801 -0.00793 1.92226 A3 1.90983 0.00018 0.00000 0.01018 0.01032 1.92016 A4 1.93494 -0.00033 0.00000 -0.00307 -0.00300 1.93194 A5 1.92071 0.00014 0.00000 0.00299 0.00310 1.92380 A6 1.89253 -0.00016 0.00000 0.00095 0.00091 1.89344 A7 1.78958 -0.00003 0.00000 -0.00775 -0.00783 1.78176 A8 1.98638 -0.00015 0.00000 0.00122 0.00134 1.98773 A9 1.78808 0.00103 0.00000 0.00650 0.00638 1.79446 A10 1.95833 0.00032 0.00000 0.00275 0.00273 1.96107 A11 1.95604 -0.00086 0.00000 -0.00120 -0.00111 1.95493 A12 1.97132 -0.00026 0.00000 -0.00175 -0.00177 1.96955 A13 1.84234 0.00012 0.00000 0.01147 0.01135 1.85369 A14 1.93707 -0.00006 0.00000 0.00230 0.00240 1.93947 A15 1.92264 0.00040 0.00000 -0.01520 -0.01529 1.90735 A16 2.00298 -0.00006 0.00000 -0.00180 -0.00184 2.00113 A17 1.78884 -0.00043 0.00000 -0.00057 -0.00043 1.78841 A18 1.96139 0.00004 0.00000 0.00323 0.00320 1.96458 A19 1.94165 -0.00010 0.00000 -0.00304 -0.00355 1.93809 A20 1.91420 0.00028 0.00000 0.00586 0.00597 1.92017 A21 1.93291 -0.00033 0.00000 -0.00522 -0.00517 1.92774 A22 1.89545 0.00020 0.00000 0.01328 0.01343 1.90888 A23 1.89868 0.00012 0.00000 -0.01077 -0.01070 1.88799 A24 1.87949 -0.00018 0.00000 0.00025 0.00024 1.87973 A25 2.04786 0.00008 0.00000 -0.00290 -0.00299 2.04487 A26 2.30897 -0.00001 0.00000 0.00192 0.00197 2.31095 A27 1.90526 0.00010 0.00000 0.00000 0.00001 1.90527 A28 2.00205 0.00027 0.00000 0.00259 0.00250 2.00455 A29 2.36888 -0.00022 0.00000 -0.00195 -0.00191 2.36697 A30 1.91051 -0.00002 0.00000 -0.00009 -0.00009 1.91042 A31 1.85815 0.00021 0.00000 0.00315 0.00316 1.86131 A32 1.98545 -0.00035 0.00000 -0.00109 -0.00102 1.98443 A33 1.86850 0.00037 0.00000 -0.00271 -0.00283 1.86567 A34 1.88281 0.00002 0.00000 0.00105 0.00103 1.88384 A35 1.90190 0.00017 0.00000 0.00032 0.00042 1.90232 A36 1.96305 -0.00037 0.00000 -0.00046 -0.00048 1.96257 A37 1.89851 0.00019 0.00000 0.00088 0.00086 1.89938 A38 1.99506 -0.00040 0.00000 -0.00165 -0.00163 1.99343 A39 1.83638 0.00036 0.00000 0.00032 0.00029 1.83668 A40 1.96914 -0.00003 0.00000 -0.00075 -0.00070 1.96844 A41 1.88476 -0.00001 0.00000 0.00220 0.00215 1.88692 A42 1.87206 -0.00007 0.00000 -0.00071 -0.00071 1.87135 A43 1.83768 -0.00002 0.00000 0.00002 0.00002 1.83769 A44 2.30147 0.00000 0.00000 0.00005 0.00006 2.30152 A45 2.14401 0.00002 0.00000 -0.00008 -0.00007 2.14394 A46 1.84017 -0.00008 0.00000 0.00000 -0.00001 1.84016 A47 2.29973 0.00002 0.00000 0.00001 0.00001 2.29975 A48 2.14327 0.00006 0.00000 -0.00001 0.00000 2.14326 A49 1.93085 0.00003 0.00000 0.00000 0.00000 1.93084 D1 -1.11051 0.00045 0.00000 -0.03439 -0.03438 -1.14490 D2 3.05353 0.00015 0.00000 -0.03331 -0.03331 3.02022 D3 0.91958 -0.00013 0.00000 -0.03613 -0.03612 0.88345 D4 1.00374 0.00017 0.00000 -0.04468 -0.04470 0.95904 D5 -1.11540 -0.00013 0.00000 -0.04361 -0.04363 -1.15903 D6 3.03383 -0.00041 0.00000 -0.04642 -0.04644 2.98739 D7 3.08741 0.00004 0.00000 -0.04203 -0.04201 3.04540 D8 0.96827 -0.00025 0.00000 -0.04096 -0.04094 0.92733 D9 -1.16569 -0.00053 0.00000 -0.04378 -0.04375 -1.20944 D10 0.24125 -0.00038 0.00000 0.05225 0.05221 0.29346 D11 2.33854 0.00000 0.00000 0.07075 0.07070 2.40924 D12 -1.87265 -0.00024 0.00000 0.07153 0.07154 -1.80111 D13 -1.87002 -0.00026 0.00000 0.06568 0.06569 -1.80433 D14 0.22727 0.00011 0.00000 0.08418 0.08418 0.31145 D15 2.29927 -0.00013 0.00000 0.08496 0.08502 2.38429 D16 2.31955 0.00006 0.00000 0.06452 0.06447 2.38402 D17 -1.86634 0.00043 0.00000 0.08302 0.08296 -1.78338 D18 0.20566 0.00019 0.00000 0.08380 0.08380 0.28946 D19 0.99730 -0.00007 0.00000 -0.00298 -0.00313 0.99418 D20 -1.89784 -0.00105 0.00000 0.00281 0.00271 -1.89513 D21 3.13553 -0.00009 0.00000 -0.00492 -0.00498 3.13055 D22 0.24039 -0.00107 0.00000 0.00086 0.00086 0.24124 D23 -0.90818 -0.00091 0.00000 -0.00602 -0.00604 -0.91422 D24 2.47986 -0.00189 0.00000 -0.00024 -0.00020 2.47966 D25 -1.43354 0.00173 0.00000 0.00469 0.00483 -1.42871 D26 2.63145 0.00192 0.00000 0.00623 0.00631 2.63776 D27 0.58233 0.00199 0.00000 0.00779 0.00787 0.59020 D28 0.47290 0.00190 0.00000 -0.00133 -0.00131 0.47160 D29 -1.74530 0.00209 0.00000 0.00022 0.00018 -1.74512 D30 2.48877 0.00216 0.00000 0.00178 0.00173 2.49050 D31 2.70550 0.00138 0.00000 -0.00005 0.00002 2.70551 D32 0.48729 0.00157 0.00000 0.00150 0.00150 0.48879 D33 -1.56182 0.00164 0.00000 0.00305 0.00305 -1.55877 D34 0.79626 0.00002 0.00000 -0.04279 -0.04283 0.75343 D35 -1.31208 -0.00040 0.00000 -0.05685 -0.05688 -1.36896 D36 2.93008 -0.00037 0.00000 -0.05856 -0.05860 2.87148 D37 2.97657 -0.00001 0.00000 -0.03601 -0.03600 2.94057 D38 0.86823 -0.00043 0.00000 -0.05008 -0.05006 0.81817 D39 -1.17279 -0.00040 0.00000 -0.05178 -0.05178 -1.22457 D40 -1.12295 0.00029 0.00000 -0.04125 -0.04122 -1.16417 D41 3.05189 -0.00013 0.00000 -0.05531 -0.05527 2.99662 D42 1.01087 -0.00010 0.00000 -0.05702 -0.05700 0.95388 D43 -1.05299 0.00023 0.00000 0.00751 0.00767 -1.04533 D44 2.01665 0.00070 0.00000 0.01890 0.01901 2.03566 D45 3.09154 0.00026 0.00000 -0.00259 -0.00252 3.08902 D46 -0.12200 0.00073 0.00000 0.00880 0.00882 -0.11318 D47 0.96019 0.00054 0.00000 -0.00519 -0.00515 0.95505 D48 -2.25335 0.00101 0.00000 0.00620 0.00619 -2.24715 D49 2.68568 0.00143 0.00000 0.00653 0.00643 2.69210 D50 -1.52626 0.00139 0.00000 0.00928 0.00920 -1.51706 D51 0.65341 0.00095 0.00000 0.00592 0.00577 0.65919 D52 0.73157 0.00135 0.00000 -0.00032 -0.00031 0.73126 D53 2.80282 0.00131 0.00000 0.00244 0.00247 2.80529 D54 -1.30070 0.00087 0.00000 -0.00092 -0.00096 -1.30166 D55 -1.42780 0.00167 0.00000 0.00047 0.00046 -1.42734 D56 0.64345 0.00163 0.00000 0.00323 0.00324 0.64669 D57 2.82312 0.00119 0.00000 -0.00013 -0.00019 2.82293 D58 0.11866 -0.00040 0.00000 0.00928 0.00929 0.12795 D59 -2.96968 -0.00073 0.00000 0.00096 0.00099 -2.96869 D60 3.06803 0.00035 0.00000 0.00514 0.00513 3.07316 D61 -0.02032 0.00002 0.00000 -0.00318 -0.00317 -0.02348 D62 2.93460 0.00087 0.00000 -0.00320 -0.00326 2.93134 D63 -0.20109 0.00083 0.00000 -0.00350 -0.00354 -0.20464 D64 0.02451 -0.00005 0.00000 0.00258 0.00258 0.02709 D65 -3.11119 -0.00009 0.00000 0.00228 0.00230 -3.10889 D66 -3.06369 -0.00045 0.00000 -0.00847 -0.00842 -3.07211 D67 0.06935 -0.00044 0.00000 -0.00850 -0.00846 0.06088 D68 0.00858 0.00002 0.00000 0.00259 0.00258 0.01116 D69 -3.14157 0.00002 0.00000 0.00255 0.00253 -3.13903 D70 0.55231 -0.00180 0.00000 0.00449 0.00444 0.55675 D71 2.78524 -0.00220 0.00000 0.00244 0.00244 2.78768 D72 -1.43204 -0.00232 0.00000 0.00255 0.00255 -1.42949 D73 -1.45078 -0.00233 0.00000 0.00206 0.00202 -1.44876 D74 0.78214 -0.00273 0.00000 0.00000 0.00002 0.78216 D75 2.84805 -0.00284 0.00000 0.00012 0.00013 2.84818 D76 2.74550 -0.00223 0.00000 0.00082 0.00076 2.74626 D77 -1.30476 -0.00263 0.00000 -0.00123 -0.00124 -1.30600 D78 0.76115 -0.00274 0.00000 -0.00112 -0.00113 0.76001 D79 0.00753 -0.00005 0.00000 -0.00090 -0.00088 0.00665 D80 -3.12648 -0.00005 0.00000 -0.00086 -0.00084 -3.12732 D81 -0.01895 0.00006 0.00000 -0.00089 -0.00090 -0.01985 D82 3.11741 0.00009 0.00000 -0.00062 -0.00065 3.11676 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.125174 0.001800 NO RMS Displacement 0.022652 0.001200 NO Predicted change in Energy=-2.141224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035100 -0.163748 0.109161 2 6 0 0.038228 0.045787 1.656056 3 6 0 2.480595 0.046572 0.672406 4 6 0 1.402854 0.094868 -0.465216 5 1 0 -0.361004 -1.170675 -0.115280 6 1 0 -0.742738 0.531291 -0.325993 7 1 0 1.640489 -0.646617 -1.216357 8 1 0 1.452611 1.069158 -0.936742 9 6 0 0.936567 -1.070545 2.080850 10 6 0 2.131468 -1.125147 1.527335 11 1 0 3.478316 0.023084 0.262120 12 1 0 -0.921542 0.010128 2.147807 13 6 0 2.259272 1.254221 1.646667 14 1 0 2.665855 0.957926 2.605131 15 1 0 2.762675 2.160901 1.336988 16 6 0 0.737221 1.444571 1.785024 17 1 0 0.463397 1.996921 2.673138 18 1 0 0.390244 2.016010 0.932093 19 6 0 2.781402 -2.411070 1.880466 20 6 0 0.684205 -2.331830 2.820177 21 8 0 1.849208 -3.090754 2.669949 22 8 0 3.843634 -2.865435 1.602531 23 8 0 -0.259974 -2.715863 3.431245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562743 0.000000 3 C 2.586543 2.633007 0.000000 4 C 1.569874 2.522778 1.567815 0.000000 5 H 1.081891 2.185589 3.190114 2.198920 0.000000 6 H 1.083139 2.184981 3.409052 2.193950 1.756931 7 H 2.190379 3.361164 2.180302 1.081889 2.343711 8 H 2.197102 3.125760 2.166055 1.083538 2.996807 9 C 2.377808 1.494543 2.369744 2.838673 2.552784 10 C 2.762159 2.401938 1.491884 2.447361 2.985410 11 H 3.521704 3.711843 1.079043 2.200389 4.038301 12 H 2.229819 1.079005 3.708461 3.498270 2.613440 13 C 3.104626 2.528524 1.567350 2.556873 3.981259 14 H 3.844889 2.938904 2.144834 3.430316 4.592761 15 H 3.839153 3.463830 2.234195 3.060317 4.792270 16 C 2.447792 1.569019 2.496332 2.707092 3.414201 17 H 3.389833 2.241015 3.446140 3.788094 4.299835 18 H 2.368435 2.128337 2.883694 2.582371 3.437489 19 C 4.015054 3.689378 2.754976 3.698965 3.923812 20 C 3.545079 2.724981 3.673789 4.147183 3.325305 21 O 4.321529 3.761052 3.772484 4.491846 4.040946 22 O 4.957201 4.791575 3.347057 4.358484 4.847893 23 O 4.195247 3.296502 4.770006 5.084055 3.869839 6 7 8 9 10 6 H 0.000000 7 H 2.803568 0.000000 8 H 2.341341 1.748533 0.000000 9 C 3.343477 3.398057 3.735036 0.000000 10 C 3.799957 2.828055 3.368605 1.318009 0.000000 11 H 4.292022 2.451938 2.575854 3.311237 2.175593 12 H 2.534417 4.279360 4.033931 2.150560 3.315827 13 C 3.664162 3.491846 2.712739 2.709723 2.385784 14 H 4.515751 4.269626 3.745557 2.716616 2.405495 15 H 4.208213 3.957402 2.842185 3.785531 3.351532 16 C 2.735097 3.767924 2.839143 2.540287 2.934924 17 H 3.549313 4.847888 3.856232 3.159754 3.720569 18 H 2.251849 3.642600 2.348978 3.338403 3.640472 19 C 5.093674 3.742364 4.670582 2.289231 1.483480 20 C 4.486871 4.477502 5.125584 1.483621 2.285190 21 O 5.367780 4.595730 5.519998 2.293730 2.291036 22 O 6.024265 4.209885 5.257940 3.449849 2.442493 23 O 4.989379 5.430814 6.028155 2.441792 3.445903 11 12 13 14 15 11 H 0.000000 12 H 4.786935 0.000000 13 C 2.217823 3.452027 0.000000 14 H 2.650231 3.738567 1.082475 0.000000 15 H 2.497547 4.342431 1.082305 1.750631 0.000000 16 C 3.442886 2.222776 1.540135 2.151517 2.194614 17 H 4.335756 2.478180 2.197820 2.436177 2.664370 18 H 3.735881 2.687435 2.141075 3.016123 2.411091 19 C 3.004969 4.432321 3.709668 3.447989 4.604198 20 C 4.460530 2.918094 4.088731 3.846514 5.167641 21 O 4.260002 4.191081 4.482640 4.130729 5.494641 22 O 3.205262 5.592236 4.414037 4.124374 5.148110 23 O 5.614267 3.084787 5.029203 4.768612 6.107794 16 17 18 19 20 16 C 0.000000 17 H 1.081118 0.000000 18 H 1.083710 1.742686 0.000000 19 C 4.365060 5.043002 5.120165 0.000000 20 C 3.916063 4.336872 4.749209 2.299472 0.000000 21 O 4.752765 5.273037 5.588180 1.397941 1.398487 22 O 5.315944 6.017866 6.016967 1.188289 3.427738 23 O 4.584065 4.827870 5.390655 3.427504 1.188428 21 22 23 21 O 0.000000 22 O 2.273298 0.000000 23 O 2.273492 4.495127 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 -1.591678 0.766173 1.371164 2 6 0 -1.106993 1.297329 -0.016323 3 6 0 -1.071567 -1.335290 -0.044301 4 6 0 -1.797564 -0.783834 1.231186 5 1 0 -0.855234 0.986784 2.132393 6 1 0 -2.523787 1.244408 1.646216 7 1 0 -1.415258 -1.288907 2.108242 8 1 0 -2.851865 -1.019775 1.148504 9 6 0 0.229469 0.642397 -0.152672 10 6 0 0.264841 -0.673227 -0.081758 11 1 0 -1.039589 -2.413840 -0.037778 12 1 0 -1.044922 2.372947 -0.075012 13 6 0 -1.769203 -0.762072 -1.325437 14 1 0 -1.024192 -0.762692 -2.110747 15 1 0 -2.610602 -1.352801 -1.663773 16 6 0 -2.161900 0.692967 -1.008158 17 1 0 -2.325177 1.285924 -1.897292 18 1 0 -3.094849 0.677598 -0.456981 19 6 0 1.675013 -1.125799 0.003744 20 6 0 1.614143 1.171074 -0.087036 21 8 0 2.439305 0.044638 -0.009479 22 8 0 2.156983 -2.209298 0.079669 23 8 0 2.038475 2.281166 -0.087219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876513 0.7979050 0.6104138 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7062633168 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701695830 A.U. after 12 cycles Convg = 0.6708D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002350734 0.000438049 -0.001209175 2 6 0.000016016 0.000484198 0.000332897 3 6 0.000870491 0.000438289 0.001627786 4 6 -0.000146212 -0.000334807 -0.001281759 5 1 -0.000306444 0.000414508 -0.000692622 6 1 0.000034400 -0.000077105 0.000153301 7 1 0.000234732 -0.000023726 0.000010093 8 1 -0.000423590 -0.000711975 -0.000506412 9 6 -0.000946159 -0.002236213 -0.002263827 10 6 -0.002693146 -0.000813715 -0.002159438 11 1 0.000560373 -0.001727796 0.001378367 12 1 -0.001372823 0.000416698 -0.002595305 13 6 0.000637850 -0.002661114 0.002377124 14 1 0.002626483 0.004727283 0.000385377 15 1 -0.002440453 -0.000421377 -0.005157642 16 6 -0.000870676 0.000303856 -0.001933218 17 1 0.001885715 -0.004770305 0.003606357 18 1 -0.001388661 0.004314828 0.004082471 19 6 0.000949323 0.000972480 0.001450056 20 6 0.000578868 0.001321747 0.002577828 21 8 0.000057741 0.000189332 0.000332396 22 8 -0.000053879 -0.000096766 -0.000186300 23 8 -0.000160682 -0.000146366 -0.000328356 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157642 RMS 0.001792426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002793899 RMS 0.000895348 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 19 20 21 22 23 24 Eigenvalues --- 0.00487 0.00523 0.00625 0.01513 0.01519 Eigenvalues --- 0.02152 0.02368 0.02396 0.03137 0.03264 Eigenvalues --- 0.04579 0.04648 0.04672 0.04773 0.04907 Eigenvalues --- 0.05007 0.05017 0.05668 0.05836 0.06956 Eigenvalues --- 0.07764 0.07768 0.08275 0.08285 0.09002 Eigenvalues --- 0.09024 0.09461 0.09753 0.11165 0.11213 Eigenvalues --- 0.11533 0.12299 0.14606 0.15594 0.21486 Eigenvalues --- 0.22146 0.23110 0.23392 0.23929 0.24874 Eigenvalues --- 0.25590 0.26334 0.27502 0.27823 0.28671 Eigenvalues --- 0.29972 0.33828 0.35198 0.36352 0.36804 Eigenvalues --- 0.36967 0.37119 0.37369 0.37688 0.37781 Eigenvalues --- 0.37822 0.38062 0.38085 0.38309 0.38531 Eigenvalues --- 0.59478 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00749 -0.01104 0.00025 0.00051 0.00083 R6 R7 R8 R9 R10 1 -0.00055 -0.00116 0.00050 -0.00164 -0.00058 R11 R12 R13 R14 R15 1 0.00674 -0.00133 0.00030 -0.00030 -0.00027 R16 R17 R18 R19 R20 1 -0.00080 -0.00061 0.00009 0.00619 -0.00011 R21 R22 R23 R24 R25 1 -0.00017 0.00076 0.00005 -0.00013 0.00005 A1 A2 A3 A4 A5 1 -0.01143 -0.02730 0.03528 -0.01024 0.01027 A6 A7 A8 A9 A10 1 0.00364 -0.02487 0.00434 0.01893 0.00907 A11 A12 A13 A14 A15 1 -0.00445 -0.00412 0.03892 0.00875 -0.04924 A16 A17 A18 A19 A20 1 -0.00617 -0.00538 0.01083 -0.01375 0.02005 A21 A22 A23 A24 A25 1 -0.01710 0.04602 -0.03523 0.00020 -0.00968 A26 A27 A28 A29 A30 1 0.00900 0.00009 0.00825 -0.00608 0.00016 A31 A32 A33 A34 A35 1 0.00578 0.00051 -0.01012 0.00465 -0.00011 A36 A37 A38 A39 A40 1 -0.00039 0.00079 -0.00254 0.00008 -0.00112 A41 A42 A43 A44 A45 1 0.00618 -0.00281 -0.00023 0.00036 -0.00012 A46 A47 A48 A49 D1 1 -0.00022 0.00018 0.00005 -0.00006 -0.11191 D2 D3 D4 D5 D6 1 -0.10901 -0.11902 -0.14705 -0.14415 -0.15416 D7 D8 D9 D10 D11 1 -0.13751 -0.13461 -0.14463 0.17268 0.23496 D12 D13 D14 D15 D16 1 0.23714 0.21888 0.28116 0.28334 0.21426 D17 D18 D19 D20 D21 1 0.27654 0.27872 -0.01414 -0.01031 -0.01977 D22 D23 D24 D25 D26 1 -0.01594 -0.02155 -0.01772 0.01298 0.01578 D27 D28 D29 D30 D31 1 0.02053 -0.00757 -0.00477 -0.00003 -0.00238 D32 D33 D34 D35 D36 1 0.00042 0.00517 -0.14313 -0.19007 -0.19572 D37 D38 D39 D40 D41 1 -0.11885 -0.16579 -0.17144 -0.13408 -0.18102 D42 D43 D44 D45 D46 1 -0.18667 0.02598 0.08324 -0.00991 0.04735 D47 D48 D49 D50 D51 1 -0.01616 0.04109 0.01129 0.02119 0.01350 D52 D53 D54 D55 D56 1 -0.01117 -0.00127 -0.00896 -0.00609 0.00381 D57 D58 D59 D60 D61 1 -0.00388 0.03210 -0.01006 0.03077 -0.01139 D62 D63 D64 D65 D66 1 0.00345 0.00159 0.00826 0.00639 -0.04503 D67 D68 D69 D70 D71 1 -0.04438 0.01028 0.01093 0.02105 0.01746 D72 D73 D74 D75 D76 1 0.01735 0.01961 0.01603 0.01592 0.01411 D77 D78 D79 D80 D81 1 0.01053 0.01042 -0.00485 -0.00543 -0.00153 D82 1 0.00013 RFO step: Lambda0=5.054287618D-03 Lambda=-8.10658087D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.057 Iteration 1 RMS(Cart)= 0.02265960 RMS(Int)= 0.00046981 Iteration 2 RMS(Cart)= 0.00053233 RMS(Int)= 0.00007320 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95316 0.00174 0.00000 0.00203 0.00206 2.95522 R2 2.96663 -0.00039 0.00000 -0.00416 -0.00411 2.96252 R3 2.04448 -0.00015 0.00000 0.00007 0.00007 2.04455 R4 2.04684 -0.00013 0.00000 0.00014 0.00014 2.04697 R5 2.82428 0.00035 0.00000 -0.00019 -0.00019 2.82408 R6 2.03902 0.00002 0.00000 -0.00011 -0.00011 2.03891 R7 2.96502 0.00049 0.00000 -0.00077 -0.00080 2.96422 R8 2.96274 0.00134 0.00000 0.00001 0.00000 2.96274 R9 2.81925 -0.00007 0.00000 -0.00031 -0.00033 2.81893 R10 2.03910 0.00003 0.00000 -0.00013 -0.00013 2.03896 R11 2.96186 0.00076 0.00000 0.00151 0.00152 2.96338 R12 2.04447 0.00006 0.00000 -0.00039 -0.00039 2.04409 R13 2.04759 -0.00044 0.00000 0.00008 0.00008 2.04767 R14 2.49068 -0.00015 0.00000 -0.00003 -0.00005 2.49063 R15 2.80364 -0.00001 0.00000 -0.00011 -0.00011 2.80352 R16 2.80337 -0.00007 0.00000 -0.00018 -0.00017 2.80320 R17 2.04558 0.00003 0.00000 -0.00024 -0.00024 2.04535 R18 2.04526 -0.00001 0.00000 0.00007 0.00007 2.04533 R19 2.91043 0.00051 0.00000 0.00276 0.00275 2.91318 R20 2.04302 0.00005 0.00000 0.00002 0.00002 2.04304 R21 2.04792 -0.00049 0.00000 0.00003 0.00003 2.04794 R22 2.64173 0.00008 0.00000 0.00021 0.00021 2.64193 R23 2.24554 0.00003 0.00000 0.00001 0.00001 2.24556 R24 2.64276 -0.00004 0.00000 -0.00002 -0.00002 2.64274 R25 2.24580 0.00001 0.00000 0.00000 0.00000 2.24581 A1 1.87245 0.00028 0.00000 -0.00261 -0.00302 1.86942 A2 1.92226 -0.00004 0.00000 -0.00840 -0.00833 1.91393 A3 1.92016 0.00015 0.00000 0.01038 0.01052 1.93067 A4 1.93194 -0.00034 0.00000 -0.00324 -0.00317 1.92877 A5 1.92380 0.00011 0.00000 0.00314 0.00324 1.92704 A6 1.89344 -0.00015 0.00000 0.00079 0.00076 1.89420 A7 1.78176 0.00004 0.00000 -0.00610 -0.00616 1.77560 A8 1.98773 -0.00014 0.00000 0.00044 0.00056 1.98829 A9 1.79446 0.00099 0.00000 0.00705 0.00693 1.80139 A10 1.96107 0.00031 0.00000 0.00308 0.00306 1.96412 A11 1.95493 -0.00089 0.00000 -0.00268 -0.00260 1.95233 A12 1.96955 -0.00026 0.00000 -0.00190 -0.00191 1.96764 A13 1.85369 0.00011 0.00000 0.01237 0.01225 1.86594 A14 1.93947 -0.00009 0.00000 0.00291 0.00301 1.94248 A15 1.90735 0.00050 0.00000 -0.01571 -0.01581 1.89154 A16 2.00113 -0.00005 0.00000 -0.00245 -0.00251 1.99862 A17 1.78841 -0.00050 0.00000 -0.00098 -0.00083 1.78757 A18 1.96458 0.00004 0.00000 0.00320 0.00317 1.96776 A19 1.93809 -0.00009 0.00000 -0.00422 -0.00470 1.93339 A20 1.92017 0.00024 0.00000 0.00616 0.00626 1.92643 A21 1.92774 -0.00030 0.00000 -0.00529 -0.00527 1.92246 A22 1.90888 0.00016 0.00000 0.01410 0.01425 1.92313 A23 1.88799 0.00018 0.00000 -0.01068 -0.01063 1.87735 A24 1.87973 -0.00018 0.00000 -0.00002 -0.00002 1.87970 A25 2.04487 0.00010 0.00000 -0.00339 -0.00346 2.04141 A26 2.31095 -0.00001 0.00000 0.00377 0.00381 2.31476 A27 1.90527 0.00008 0.00000 0.00014 0.00015 1.90542 A28 2.00455 0.00029 0.00000 0.00314 0.00304 2.00759 A29 2.36697 -0.00028 0.00000 -0.00226 -0.00228 2.36470 A30 1.91042 0.00000 0.00000 -0.00006 -0.00008 1.91034 A31 1.86131 0.00014 0.00000 0.00308 0.00309 1.86440 A32 1.98443 -0.00035 0.00000 -0.00143 -0.00137 1.98306 A33 1.86567 0.00043 0.00000 -0.00177 -0.00190 1.86377 A34 1.88384 0.00005 0.00000 0.00103 0.00101 1.88485 A35 1.90232 0.00017 0.00000 0.00053 0.00063 1.90294 A36 1.96257 -0.00039 0.00000 -0.00114 -0.00117 1.96140 A37 1.89938 0.00014 0.00000 0.00120 0.00119 1.90056 A38 1.99343 -0.00039 0.00000 -0.00200 -0.00198 1.99145 A39 1.83668 0.00038 0.00000 0.00043 0.00040 1.83708 A40 1.96844 0.00001 0.00000 -0.00161 -0.00157 1.96687 A41 1.88692 -0.00002 0.00000 0.00287 0.00283 1.88974 A42 1.87135 -0.00008 0.00000 -0.00048 -0.00048 1.87087 A43 1.83769 -0.00003 0.00000 -0.00003 -0.00003 1.83766 A44 2.30152 0.00001 0.00000 0.00008 0.00008 2.30160 A45 2.14394 0.00002 0.00000 -0.00004 -0.00004 2.14390 A46 1.84016 -0.00007 0.00000 -0.00013 -0.00014 1.84002 A47 2.29975 0.00001 0.00000 0.00014 0.00014 2.29989 A48 2.14326 0.00006 0.00000 0.00000 0.00000 2.14327 A49 1.93084 0.00001 0.00000 0.00002 0.00002 1.93086 D1 -1.14490 0.00067 0.00000 -0.03207 -0.03207 -1.17697 D2 3.02022 0.00034 0.00000 -0.03206 -0.03207 2.98815 D3 0.88345 0.00007 0.00000 -0.03469 -0.03470 0.84875 D4 0.95904 0.00040 0.00000 -0.04243 -0.04245 0.91659 D5 -1.15903 0.00008 0.00000 -0.04243 -0.04245 -1.20148 D6 2.98739 -0.00019 0.00000 -0.04506 -0.04508 2.94231 D7 3.04540 0.00028 0.00000 -0.04019 -0.04018 3.00522 D8 0.92733 -0.00004 0.00000 -0.04019 -0.04018 0.88715 D9 -1.20944 -0.00031 0.00000 -0.04282 -0.04281 -1.25224 D10 0.29346 -0.00066 0.00000 0.05010 0.05006 0.34352 D11 2.40924 -0.00036 0.00000 0.06920 0.06915 2.47839 D12 -1.80111 -0.00062 0.00000 0.06974 0.06975 -1.73136 D13 -1.80433 -0.00058 0.00000 0.06380 0.06381 -1.74052 D14 0.31145 -0.00028 0.00000 0.08290 0.08290 0.39435 D15 2.38429 -0.00054 0.00000 0.08345 0.08350 2.46779 D16 2.38402 -0.00025 0.00000 0.06286 0.06281 2.44683 D17 -1.78338 0.00005 0.00000 0.08195 0.08190 -1.70148 D18 0.28946 -0.00021 0.00000 0.08250 0.08250 0.37195 D19 0.99418 -0.00011 0.00000 -0.00496 -0.00510 0.98908 D20 -1.89513 -0.00110 0.00000 -0.00771 -0.00781 -1.90294 D21 3.13055 -0.00009 0.00000 -0.00664 -0.00670 3.12385 D22 0.24124 -0.00109 0.00000 -0.00939 -0.00941 0.23183 D23 -0.91422 -0.00093 0.00000 -0.00893 -0.00895 -0.92317 D24 2.47966 -0.00192 0.00000 -0.01168 -0.01165 2.46801 D25 -1.42871 0.00174 0.00000 0.00906 0.00919 -1.41952 D26 2.63776 0.00191 0.00000 0.01175 0.01182 2.64958 D27 0.59020 0.00197 0.00000 0.01314 0.01322 0.60341 D28 0.47160 0.00195 0.00000 0.00462 0.00464 0.47624 D29 -1.74512 0.00212 0.00000 0.00732 0.00728 -1.73785 D30 2.49050 0.00218 0.00000 0.00871 0.00867 2.49917 D31 2.70551 0.00140 0.00000 0.00497 0.00503 2.71054 D32 0.48879 0.00157 0.00000 0.00766 0.00766 0.49646 D33 -1.55877 0.00163 0.00000 0.00905 0.00905 -1.54971 D34 0.75343 0.00020 0.00000 -0.04282 -0.04285 0.71059 D35 -1.36896 -0.00015 0.00000 -0.05722 -0.05725 -1.42621 D36 2.87148 -0.00011 0.00000 -0.05892 -0.05896 2.81252 D37 2.94057 0.00016 0.00000 -0.03564 -0.03562 2.90495 D38 0.81817 -0.00019 0.00000 -0.05004 -0.05002 0.76815 D39 -1.22457 -0.00015 0.00000 -0.05174 -0.05173 -1.27630 D40 -1.16417 0.00051 0.00000 -0.04075 -0.04071 -1.20488 D41 2.99662 0.00016 0.00000 -0.05515 -0.05511 2.94151 D42 0.95388 0.00019 0.00000 -0.05685 -0.05682 0.89706 D43 -1.04533 0.00020 0.00000 0.00893 0.00908 -1.03625 D44 2.03566 0.00061 0.00000 0.02906 0.02916 2.06482 D45 3.08902 0.00027 0.00000 -0.00232 -0.00224 3.08677 D46 -0.11318 0.00068 0.00000 0.01781 0.01784 -0.09534 D47 0.95505 0.00059 0.00000 -0.00423 -0.00420 0.95085 D48 -2.24715 0.00100 0.00000 0.01590 0.01588 -2.23127 D49 2.69210 0.00140 0.00000 0.01074 0.01064 2.70274 D50 -1.51706 0.00135 0.00000 0.01323 0.01315 -1.50390 D51 0.65919 0.00093 0.00000 0.00948 0.00934 0.66852 D52 0.73126 0.00132 0.00000 0.00328 0.00329 0.73455 D53 2.80529 0.00127 0.00000 0.00578 0.00580 2.81108 D54 -1.30166 0.00085 0.00000 0.00203 0.00198 -1.29967 D55 -1.42734 0.00168 0.00000 0.00516 0.00515 -1.42219 D56 0.64669 0.00163 0.00000 0.00765 0.00766 0.65434 D57 2.82293 0.00121 0.00000 0.00390 0.00384 2.82677 D58 0.12795 -0.00046 0.00000 0.00876 0.00879 0.13674 D59 -2.96869 -0.00075 0.00000 -0.00606 -0.00603 -2.97472 D60 3.07316 0.00031 0.00000 0.01156 0.01155 3.08472 D61 -0.02348 0.00001 0.00000 -0.00326 -0.00327 -0.02675 D62 2.93134 0.00090 0.00000 0.00431 0.00427 2.93562 D63 -0.20464 0.00085 0.00000 0.00355 0.00352 -0.20112 D64 0.02709 -0.00004 0.00000 0.00216 0.00217 0.02926 D65 -3.10889 -0.00010 0.00000 0.00140 0.00141 -3.10747 D66 -3.07211 -0.00038 0.00000 -0.01631 -0.01624 -3.08835 D67 0.06088 -0.00040 0.00000 -0.01601 -0.01596 0.04492 D68 0.01116 0.00002 0.00000 0.00315 0.00314 0.01430 D69 -3.13903 0.00001 0.00000 0.00344 0.00342 -3.13561 D70 0.55675 -0.00182 0.00000 -0.00083 -0.00088 0.55587 D71 2.78768 -0.00221 0.00000 -0.00375 -0.00374 2.78393 D72 -1.42949 -0.00232 0.00000 -0.00343 -0.00343 -1.43292 D73 -1.44876 -0.00229 0.00000 -0.00377 -0.00381 -1.45257 D74 0.78216 -0.00268 0.00000 -0.00668 -0.00667 0.77549 D75 2.84818 -0.00279 0.00000 -0.00636 -0.00636 2.84182 D76 2.74626 -0.00221 0.00000 -0.00470 -0.00476 2.74150 D77 -1.30600 -0.00261 0.00000 -0.00761 -0.00762 -1.31362 D78 0.76001 -0.00272 0.00000 -0.00729 -0.00731 0.75271 D79 0.00665 -0.00004 0.00000 -0.00173 -0.00172 0.00494 D80 -3.12732 -0.00003 0.00000 -0.00199 -0.00196 -3.12928 D81 -0.01985 0.00005 0.00000 -0.00010 -0.00011 -0.01996 D82 3.11676 0.00010 0.00000 0.00058 0.00056 3.11732 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.133336 0.001800 NO RMS Displacement 0.022657 0.001200 NO Predicted change in Energy= 4.663983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030097 -0.177981 0.104319 2 6 0 0.036995 0.045999 1.650577 3 6 0 2.479332 0.036423 0.666575 4 6 0 1.399419 0.118122 -0.467073 5 1 0 -0.317050 -1.200294 -0.103291 6 1 0 -0.761064 0.482859 -0.345489 7 1 0 1.638767 -0.576059 -1.261343 8 1 0 1.435755 1.118522 -0.881826 9 6 0 0.930966 -1.071529 2.081045 10 6 0 2.122918 -1.132565 1.521934 11 1 0 3.476626 0.003261 0.256107 12 1 0 -0.924727 0.017734 2.138851 13 6 0 2.264948 1.245681 1.641686 14 1 0 2.671761 0.950931 2.600388 15 1 0 2.769674 2.150355 1.328179 16 6 0 0.742112 1.441146 1.780473 17 1 0 0.471650 1.991297 2.670990 18 1 0 0.394505 2.016602 0.930486 19 6 0 2.774691 -2.414195 1.886711 20 6 0 0.680574 -2.325831 2.832700 21 8 0 1.844904 -3.086380 2.685593 22 8 0 3.836657 -2.870593 1.611072 23 8 0 -0.261432 -2.703753 3.450894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563835 0.000000 3 C 2.580568 2.633127 0.000000 4 C 1.567700 2.519095 1.567815 0.000000 5 H 1.081928 2.180514 3.153080 2.194727 0.000000 6 H 1.083212 2.193632 3.423995 2.194426 1.757501 7 H 2.192853 3.381110 2.190560 1.081683 2.357111 8 H 2.191375 3.085433 2.158133 1.083578 3.009211 9 C 2.372660 1.494441 2.371860 2.850899 2.519017 10 C 2.748880 2.399299 1.491712 2.458418 2.932472 11 H 3.514682 3.711796 1.078972 2.202491 3.996209 12 H 2.231141 1.078944 3.708849 3.493219 2.622987 13 C 3.107659 2.530433 1.568153 2.543107 3.961622 14 H 3.847705 2.943303 2.147786 3.423703 4.568439 15 H 3.841575 3.464071 2.233993 3.038173 4.775334 16 C 2.455070 1.568598 2.496386 2.689592 3.412857 17 H 3.397841 2.239276 3.445286 3.770542 4.301736 18 H 2.383072 2.128291 2.887431 2.562665 3.453031 19 C 4.005547 3.688264 2.753452 3.720793 3.872018 20 C 3.544344 2.727120 3.675305 4.168710 3.298807 21 O 4.317104 3.761860 3.772377 4.517365 4.001155 22 O 4.946944 4.790146 3.344421 4.380780 4.793978 23 O 4.199120 3.300203 4.772084 5.106062 3.859497 6 7 8 9 10 6 H 0.000000 7 H 2.778360 0.000000 8 H 2.348987 1.748386 0.000000 9 C 3.341729 3.452250 3.718836 0.000000 10 C 3.796606 2.879363 3.364172 1.317984 0.000000 11 H 4.306965 2.452752 2.589180 3.311489 2.173694 12 H 2.532799 4.299466 3.988496 2.152541 3.315406 13 C 3.699664 3.484023 2.659293 2.709614 2.385491 14 H 4.547699 4.279222 3.698866 2.718534 2.409408 15 H 4.248272 3.926564 2.779953 3.785259 3.351626 16 C 2.774449 3.758423 2.770029 2.537626 2.932142 17 H 3.590838 4.839083 3.783350 3.152762 3.715580 18 H 2.305607 3.615825 2.274912 3.338881 3.640670 19 C 5.086963 3.818286 4.683763 2.289070 1.483389 20 C 4.479725 4.554231 5.121676 1.483561 2.285245 21 O 5.358917 4.682147 5.529474 2.293553 2.291022 22 O 6.017708 4.283267 5.281280 3.449718 2.442455 23 O 4.981631 5.508449 6.021852 2.441814 3.445960 11 12 13 14 15 11 H 0.000000 12 H 4.787154 0.000000 13 C 2.220720 3.453847 0.000000 14 H 2.653590 3.744141 1.082351 0.000000 15 H 2.501826 4.342103 1.082345 1.751206 0.000000 16 C 3.445108 2.221011 1.541590 2.153164 2.195120 17 H 4.337491 2.475478 2.198029 2.434714 2.666338 18 H 3.742699 2.682535 2.144454 3.018297 2.411944 19 C 2.999279 4.434360 3.703318 3.441512 4.598598 20 C 4.458857 2.924160 4.084660 3.841348 5.163735 21 O 4.255678 4.195867 4.475816 4.121993 5.488275 22 O 3.197591 5.593904 4.406236 4.115796 5.140856 23 O 5.613169 3.093204 5.025322 4.762740 6.103760 16 17 18 19 20 16 C 0.000000 17 H 1.081128 0.000000 18 H 1.083724 1.742397 0.000000 19 C 4.359623 5.032639 5.119728 0.000000 20 C 3.911660 4.325204 4.749418 2.299571 0.000000 21 O 4.746986 5.260118 5.587887 1.398052 1.398477 22 O 5.309990 6.007053 6.016335 1.188297 3.427828 23 O 4.580131 4.815512 5.391147 3.427616 1.188430 21 22 23 21 O 0.000000 22 O 2.273377 0.000000 23 O 2.273486 4.495233 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 -1.583031 0.762980 1.375976 2 6 0 -1.101925 1.301146 -0.011285 3 6 0 -1.074833 -1.331650 -0.043036 4 6 0 -1.831857 -0.776192 1.212522 5 1 0 -0.821112 0.946708 2.121825 6 1 0 -2.493664 1.262273 1.683877 7 1 0 -1.517492 -1.305100 2.102168 8 1 0 -2.888290 -0.970424 1.069811 9 6 0 0.233551 0.644032 -0.145667 10 6 0 0.262565 -0.671489 -0.070541 11 1 0 -1.041655 -2.410083 -0.035257 12 1 0 -1.040805 2.376973 -0.065900 13 6 0 -1.761895 -0.755487 -1.329538 14 1 0 -1.014126 -0.758498 -2.112045 15 1 0 -2.605097 -1.342146 -1.670583 16 6 0 -2.151017 0.701930 -1.011708 17 1 0 -2.302223 1.296834 -1.901688 18 1 0 -3.089245 0.692609 -0.469397 19 6 0 1.670808 -1.130900 0.008439 20 6 0 1.620853 1.166223 -0.085152 21 8 0 2.440773 0.035892 -0.008846 22 8 0 2.147920 -2.216702 0.082239 23 8 0 2.050607 2.274223 -0.088752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893437 0.7973411 0.6100532 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7849204563 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701636558 A.U. after 12 cycles Convg = 0.9027D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002384954 0.000199479 -0.001282931 2 6 -0.000056548 0.000338355 0.000381302 3 6 0.000848590 0.000704558 0.001409277 4 6 -0.000285195 -0.000045617 -0.001118991 5 1 -0.000864185 0.000671501 -0.001272547 6 1 0.000355932 0.000522094 0.000557428 7 1 0.000259750 -0.000723928 0.000625692 8 1 -0.000337883 -0.001139654 -0.001477636 9 6 -0.000772328 -0.002122082 -0.002222969 10 6 -0.002194903 -0.000675575 -0.001765877 11 1 0.000562181 -0.001323723 0.001392349 12 1 -0.001295365 0.000114430 -0.002491351 13 6 0.000455314 -0.002790609 0.002538166 14 1 0.002583311 0.004598151 0.000387508 15 1 -0.002378459 -0.000436521 -0.005077985 16 6 -0.001055322 0.000436739 -0.001829845 17 1 0.001823883 -0.004733860 0.003526586 18 1 -0.001284052 0.004274890 0.004170542 19 6 0.000828482 0.000886424 0.001242151 20 6 0.000572965 0.001292428 0.002479200 21 8 0.000044257 0.000185284 0.000302637 22 8 -0.000041978 -0.000091139 -0.000158095 23 8 -0.000153401 -0.000141625 -0.000314614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005077985 RMS 0.001770390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002771292 RMS 0.000918146 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 18 19 20 21 23 24 25 Eigenvalues --- 0.00512 0.00559 0.00594 0.01513 0.01519 Eigenvalues --- 0.02166 0.02369 0.02396 0.03137 0.03264 Eigenvalues --- 0.04588 0.04648 0.04672 0.04774 0.04915 Eigenvalues --- 0.05008 0.05013 0.05665 0.05836 0.06956 Eigenvalues --- 0.07763 0.07770 0.08275 0.08284 0.09001 Eigenvalues --- 0.09017 0.09476 0.09754 0.11176 0.11225 Eigenvalues --- 0.11530 0.12301 0.14615 0.15629 0.21500 Eigenvalues --- 0.22142 0.23109 0.23393 0.23922 0.24754 Eigenvalues --- 0.25587 0.26323 0.27501 0.27806 0.28602 Eigenvalues --- 0.29972 0.33825 0.35192 0.36363 0.36805 Eigenvalues --- 0.36967 0.37119 0.37370 0.37684 0.37781 Eigenvalues --- 0.37820 0.38062 0.38084 0.38309 0.38531 Eigenvalues --- 0.59445 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00351 -0.01920 0.00019 0.00029 -0.00560 R6 R7 R8 R9 R10 1 0.00013 -0.00530 -0.00253 0.00055 -0.00008 R11 R12 R13 R14 R15 1 -0.00057 -0.00098 0.00029 -0.00027 -0.00061 R16 R17 R18 R19 R20 1 -0.00009 -0.00099 0.00069 0.01669 0.00032 R21 R22 R23 R24 R25 1 0.00073 0.00035 0.00005 0.00034 -0.00011 A1 A2 A3 A4 A5 1 -0.00240 -0.02526 0.02781 -0.00947 0.00923 A6 A7 A8 A9 A10 1 -0.00012 -0.00347 -0.00694 0.03073 0.01238 A11 A12 A13 A14 A15 1 -0.02044 -0.01079 0.04326 0.01178 -0.05518 A16 A17 A18 A19 A20 1 -0.01350 0.00224 0.00923 -0.01620 0.01918 A21 A22 A23 A24 A25 1 -0.01621 0.04400 -0.03087 -0.00073 -0.01535 A26 A27 A28 A29 A30 1 0.02461 0.00156 0.01524 -0.01119 -0.00106 A31 A32 A33 A34 A35 1 0.02034 -0.01731 0.00464 0.00025 0.00787 A36 A37 A38 A39 A40 1 -0.01321 0.01156 -0.01593 0.00392 -0.01561 A41 A42 A43 A44 A45 1 0.01613 0.00288 0.00005 0.00009 -0.00013 A46 A47 A48 A49 D1 1 -0.00119 0.00141 -0.00020 0.00047 -0.07992 D2 D3 D4 D5 D6 1 -0.08908 -0.09269 -0.10688 -0.11604 -0.11966 D7 D8 D9 D10 D11 1 -0.10571 -0.11487 -0.11849 0.13189 0.18976 D12 D13 D14 D15 D16 1 0.19066 0.16918 0.22705 0.22795 0.16948 D17 D18 D19 D20 D21 1 0.22734 0.22825 -0.02460 -0.08542 -0.02876 D22 D23 D24 D25 D26 1 -0.08958 -0.05039 -0.11121 0.07173 0.09531 D27 D28 D29 D30 D31 1 0.09783 0.07539 0.09896 0.10148 0.06603 D32 D33 D34 D35 D36 1 0.08961 0.09212 -0.12658 -0.16994 -0.17525 D37 D38 D39 D40 D41 1 -0.10561 -0.14897 -0.15428 -0.12473 -0.16809 D42 D43 D44 D45 D46 1 -0.17340 0.03727 0.14685 -0.00137 0.10821 D47 D48 D49 D50 D51 1 -0.00681 0.10276 0.09614 0.09985 0.07486 D52 D53 D54 D55 D56 1 0.06756 0.07128 0.04628 0.07747 0.08119 D57 D58 D59 D60 D61 1 0.05619 0.02020 -0.06091 0.07132 -0.00979 D62 D63 D64 D65 D66 1 0.05852 0.05268 0.00334 -0.00251 -0.09300 D67 D68 D69 D70 D71 1 -0.09104 0.01258 0.01455 -0.06479 -0.08847 D72 D73 D74 D75 D76 1 -0.08374 -0.09487 -0.11854 -0.11381 -0.09211 D77 D78 D79 D80 D81 1 -0.11579 -0.11106 -0.01040 -0.01214 0.00494 D82 1 0.01013 RFO step: Lambda0=6.778383016D-03 Lambda=-7.58195531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.02305979 RMS(Int)= 0.00046588 Iteration 2 RMS(Cart)= 0.00053781 RMS(Int)= 0.00007303 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95522 0.00198 0.00000 -0.00163 -0.00160 2.95362 R2 2.96252 -0.00043 0.00000 0.00434 0.00438 2.96690 R3 2.04455 -0.00016 0.00000 -0.00008 -0.00008 2.04447 R4 2.04697 -0.00015 0.00000 -0.00015 -0.00015 2.04682 R5 2.82408 0.00040 0.00000 0.00069 0.00069 2.82477 R6 2.03891 0.00002 0.00000 0.00008 0.00008 2.03899 R7 2.96422 0.00054 0.00000 0.00072 0.00070 2.96492 R8 2.96274 0.00151 0.00000 0.00053 0.00051 2.96326 R9 2.81893 -0.00010 0.00000 0.00019 0.00018 2.81911 R10 2.03896 0.00003 0.00000 0.00013 0.00013 2.03909 R11 2.96338 0.00079 0.00000 -0.00117 -0.00118 2.96220 R12 2.04409 0.00006 0.00000 0.00037 0.00037 2.04446 R13 2.04767 -0.00050 0.00000 -0.00012 -0.00012 2.04754 R14 2.49063 -0.00015 0.00000 0.00014 0.00015 2.49078 R15 2.80352 -0.00001 0.00000 0.00016 0.00015 2.80368 R16 2.80320 -0.00008 0.00000 0.00017 0.00018 2.80338 R17 2.04535 0.00006 0.00000 0.00021 0.00021 2.04556 R18 2.04533 0.00000 0.00000 -0.00011 -0.00011 2.04522 R19 2.91318 0.00057 0.00000 -0.00313 -0.00314 2.91004 R20 2.04304 0.00004 0.00000 0.00002 0.00002 2.04305 R21 2.04794 -0.00059 0.00000 -0.00007 -0.00007 2.04788 R22 2.64193 0.00007 0.00000 -0.00018 -0.00019 2.64175 R23 2.24556 0.00003 0.00000 -0.00002 -0.00002 2.24554 R24 2.64274 -0.00005 0.00000 -0.00006 -0.00008 2.64266 R25 2.24581 0.00000 0.00000 0.00001 0.00001 2.24581 A1 1.86942 0.00031 0.00000 0.00310 0.00271 1.87213 A2 1.91393 -0.00002 0.00000 0.00794 0.00801 1.92194 A3 1.93067 0.00013 0.00000 -0.00997 -0.00984 1.92084 A4 1.92877 -0.00035 0.00000 0.00274 0.00281 1.93158 A5 1.92704 0.00009 0.00000 -0.00295 -0.00286 1.92417 A6 1.89420 -0.00016 0.00000 -0.00078 -0.00081 1.89339 A7 1.77560 0.00008 0.00000 0.00484 0.00479 1.78039 A8 1.98829 -0.00015 0.00000 0.00003 0.00015 1.98843 A9 1.80139 0.00104 0.00000 -0.00674 -0.00685 1.79454 A10 1.96412 0.00031 0.00000 -0.00320 -0.00322 1.96090 A11 1.95233 -0.00098 0.00000 0.00319 0.00326 1.95559 A12 1.96764 -0.00025 0.00000 0.00194 0.00193 1.96957 A13 1.86594 0.00005 0.00000 -0.01259 -0.01271 1.85323 A14 1.94248 -0.00012 0.00000 -0.00318 -0.00308 1.93940 A15 1.89154 0.00069 0.00000 0.01610 0.01601 1.90755 A16 1.99862 -0.00002 0.00000 0.00288 0.00281 2.00144 A17 1.78757 -0.00062 0.00000 0.00088 0.00105 1.78863 A18 1.96776 0.00003 0.00000 -0.00333 -0.00336 1.96440 A19 1.93339 -0.00004 0.00000 0.00517 0.00470 1.93809 A20 1.92643 0.00022 0.00000 -0.00610 -0.00599 1.92044 A21 1.92246 -0.00032 0.00000 0.00504 0.00506 1.92753 A22 1.92313 0.00009 0.00000 -0.01408 -0.01393 1.90920 A23 1.87735 0.00025 0.00000 0.01016 0.01021 1.88756 A24 1.87970 -0.00021 0.00000 0.00007 0.00006 1.87977 A25 2.04141 0.00013 0.00000 0.00389 0.00382 2.04523 A26 2.31476 -0.00003 0.00000 -0.00538 -0.00537 2.30939 A27 1.90542 0.00007 0.00000 -0.00024 -0.00022 1.90520 A28 2.00759 0.00031 0.00000 -0.00327 -0.00339 2.00420 A29 2.36470 -0.00031 0.00000 0.00238 0.00226 2.36696 A30 1.91034 0.00001 0.00000 0.00010 0.00006 1.91040 A31 1.86440 0.00007 0.00000 -0.00337 -0.00336 1.86104 A32 1.98306 -0.00034 0.00000 0.00151 0.00157 1.98463 A33 1.86377 0.00047 0.00000 0.00174 0.00161 1.86538 A34 1.88485 0.00007 0.00000 -0.00078 -0.00080 1.88404 A35 1.90294 0.00018 0.00000 -0.00099 -0.00089 1.90205 A36 1.96140 -0.00042 0.00000 0.00155 0.00153 1.96293 A37 1.90056 0.00012 0.00000 -0.00127 -0.00128 1.89928 A38 1.99145 -0.00039 0.00000 0.00187 0.00189 1.99334 A39 1.83708 0.00042 0.00000 -0.00010 -0.00012 1.83696 A40 1.96687 0.00006 0.00000 0.00194 0.00198 1.96885 A41 1.88974 -0.00008 0.00000 -0.00298 -0.00302 1.88673 A42 1.87087 -0.00010 0.00000 0.00014 0.00014 1.87101 A43 1.83766 -0.00003 0.00000 0.00006 0.00008 1.83775 A44 2.30160 0.00001 0.00000 -0.00010 -0.00011 2.30149 A45 2.14390 0.00002 0.00000 0.00004 0.00002 2.14392 A46 1.84002 -0.00006 0.00000 0.00023 0.00023 1.84025 A47 2.29989 0.00001 0.00000 -0.00027 -0.00027 2.29962 A48 2.14327 0.00005 0.00000 0.00003 0.00003 2.14330 A49 1.93086 0.00001 0.00000 -0.00007 -0.00008 1.93079 D1 -1.17697 0.00088 0.00000 0.03096 0.03094 -1.14603 D2 2.98815 0.00052 0.00000 0.03168 0.03166 3.01981 D3 0.84875 0.00021 0.00000 0.03384 0.03382 0.88258 D4 0.91659 0.00063 0.00000 0.04053 0.04051 0.95710 D5 -1.20148 0.00028 0.00000 0.04125 0.04123 -1.16025 D6 2.94231 -0.00004 0.00000 0.04341 0.04339 2.98570 D7 3.00522 0.00051 0.00000 0.03839 0.03840 3.04362 D8 0.88715 0.00015 0.00000 0.03911 0.03912 0.92627 D9 -1.25224 -0.00016 0.00000 0.04126 0.04128 -1.21096 D10 0.34352 -0.00097 0.00000 -0.04896 -0.04900 0.29452 D11 2.47839 -0.00073 0.00000 -0.06746 -0.06750 2.41089 D12 -1.73136 -0.00105 0.00000 -0.06802 -0.06801 -1.79937 D13 -1.74052 -0.00093 0.00000 -0.06196 -0.06195 -1.80248 D14 0.39435 -0.00070 0.00000 -0.08046 -0.08046 0.31389 D15 2.46779 -0.00101 0.00000 -0.08102 -0.08097 2.38682 D16 2.44683 -0.00057 0.00000 -0.06085 -0.06090 2.38593 D17 -1.70148 -0.00033 0.00000 -0.07935 -0.07940 -1.78089 D18 0.37195 -0.00065 0.00000 -0.07991 -0.07991 0.29204 D19 0.98908 -0.00009 0.00000 0.00646 0.00631 0.99539 D20 -1.90294 -0.00107 0.00000 0.01611 0.01600 -1.88693 D21 3.12385 -0.00006 0.00000 0.00788 0.00782 3.13167 D22 0.23183 -0.00104 0.00000 0.01754 0.01751 0.24935 D23 -0.92317 -0.00096 0.00000 0.01055 0.01051 -0.91265 D24 2.46801 -0.00194 0.00000 0.02020 0.02021 2.48821 D25 -1.41952 0.00177 0.00000 -0.01035 -0.01023 -1.42975 D26 2.64958 0.00189 0.00000 -0.01333 -0.01327 2.63631 D27 0.60341 0.00195 0.00000 -0.01444 -0.01438 0.58904 D28 0.47624 0.00201 0.00000 -0.00698 -0.00696 0.46928 D29 -1.73785 0.00213 0.00000 -0.00996 -0.01000 -1.74785 D30 2.49917 0.00219 0.00000 -0.01107 -0.01111 2.48806 D31 2.71054 0.00141 0.00000 -0.00704 -0.00699 2.70355 D32 0.49646 0.00153 0.00000 -0.01003 -0.01003 0.48642 D33 -1.54971 0.00159 0.00000 -0.01114 -0.01114 -1.56085 D34 0.71059 0.00043 0.00000 0.04287 0.04284 0.75343 D35 -1.42621 0.00012 0.00000 0.05671 0.05669 -1.36952 D36 2.81252 0.00017 0.00000 0.05844 0.05841 2.87093 D37 2.90495 0.00036 0.00000 0.03561 0.03563 2.94058 D38 0.76815 0.00005 0.00000 0.04945 0.04947 0.81763 D39 -1.27630 0.00011 0.00000 0.05118 0.05120 -1.22510 D40 -1.20488 0.00081 0.00000 0.04056 0.04059 -1.16429 D41 2.94151 0.00050 0.00000 0.05440 0.05443 2.99594 D42 0.89706 0.00055 0.00000 0.05613 0.05616 0.95321 D43 -1.03625 0.00016 0.00000 -0.00941 -0.00927 -1.04552 D44 2.06482 0.00044 0.00000 -0.03839 -0.03830 2.02652 D45 3.08677 0.00029 0.00000 0.00222 0.00229 3.08906 D46 -0.09534 0.00057 0.00000 -0.02676 -0.02674 -0.12208 D47 0.95085 0.00068 0.00000 0.00413 0.00415 0.95499 D48 -2.23127 0.00096 0.00000 -0.02485 -0.02488 -2.25615 D49 2.70274 0.00131 0.00000 -0.01253 -0.01263 2.69012 D50 -1.50390 0.00124 0.00000 -0.01486 -0.01494 -1.51884 D51 0.66852 0.00083 0.00000 -0.01059 -0.01074 0.65778 D52 0.73455 0.00127 0.00000 -0.00492 -0.00493 0.72962 D53 2.81108 0.00121 0.00000 -0.00726 -0.00724 2.80384 D54 -1.29967 0.00080 0.00000 -0.00299 -0.00304 -1.30271 D55 -1.42219 0.00168 0.00000 -0.00718 -0.00720 -1.42939 D56 0.65434 0.00161 0.00000 -0.00952 -0.00951 0.64483 D57 2.82677 0.00120 0.00000 -0.00525 -0.00531 2.82146 D58 0.13674 -0.00053 0.00000 -0.00931 -0.00925 0.12749 D59 -2.97472 -0.00072 0.00000 0.01216 0.01220 -2.96252 D60 3.08472 0.00022 0.00000 -0.01769 -0.01769 3.06702 D61 -0.02675 0.00002 0.00000 0.00378 0.00376 -0.02299 D62 2.93562 0.00089 0.00000 -0.01063 -0.01062 2.92499 D63 -0.20112 0.00083 0.00000 -0.00919 -0.00920 -0.21032 D64 0.02926 -0.00004 0.00000 -0.00204 -0.00202 0.02724 D65 -3.10747 -0.00010 0.00000 -0.00060 -0.00059 -3.10807 D66 -3.08835 -0.00027 0.00000 0.02380 0.02390 -3.06445 D67 0.04492 -0.00030 0.00000 0.02345 0.02351 0.06843 D68 0.01430 0.00001 0.00000 -0.00411 -0.00410 0.01020 D69 -3.13561 -0.00002 0.00000 -0.00446 -0.00449 -3.14011 D70 0.55587 -0.00184 0.00000 0.00267 0.00262 0.55849 D71 2.78393 -0.00221 0.00000 0.00560 0.00560 2.78953 D72 -1.43292 -0.00235 0.00000 0.00499 0.00498 -1.42794 D73 -1.45257 -0.00226 0.00000 0.00619 0.00615 -1.44642 D74 0.77549 -0.00263 0.00000 0.00912 0.00913 0.78462 D75 2.84182 -0.00277 0.00000 0.00851 0.00851 2.85033 D76 2.74150 -0.00220 0.00000 0.00685 0.00679 2.74829 D77 -1.31362 -0.00258 0.00000 0.00978 0.00977 -1.30385 D78 0.75271 -0.00272 0.00000 0.00917 0.00915 0.76186 D79 0.00494 -0.00004 0.00000 0.00276 0.00277 0.00771 D80 -3.12928 -0.00001 0.00000 0.00308 0.00312 -3.12616 D81 -0.01996 0.00005 0.00000 -0.00065 -0.00067 -0.02063 D82 3.11732 0.00010 0.00000 -0.00193 -0.00193 3.11539 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.136816 0.001800 NO RMS Displacement 0.023080 0.001200 NO Predicted change in Energy= 1.228842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034421 -0.166143 0.111652 2 6 0 0.039162 0.047308 1.658248 3 6 0 2.481473 0.047822 0.674181 4 6 0 1.403241 0.093321 -0.463467 5 1 0 -0.358149 -1.174411 -0.109875 6 1 0 -0.743581 0.526060 -0.325524 7 1 0 1.641574 -0.648459 -1.214081 8 1 0 1.451757 1.067302 -0.935704 9 6 0 0.938313 -1.068448 2.083761 10 6 0 2.133325 -1.123168 1.530374 11 1 0 3.479099 0.024903 0.263642 12 1 0 -0.920066 0.011953 2.151043 13 6 0 2.259328 1.256727 1.646988 14 1 0 2.664750 0.961080 2.606131 15 1 0 2.763130 2.163061 1.337016 16 6 0 0.737300 1.446780 1.783699 17 1 0 0.462178 2.001640 2.669867 18 1 0 0.390909 2.015767 0.928919 19 6 0 2.780133 -2.412282 1.877584 20 6 0 0.683141 -2.332447 2.817510 21 8 0 1.846612 -3.093079 2.664557 22 8 0 3.841033 -2.868155 1.597053 23 8 0 -0.262354 -2.717376 3.425985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562989 0.000000 3 C 2.586879 2.633110 0.000000 4 C 1.570017 2.522796 1.568087 0.000000 5 H 1.081887 2.185570 3.189366 2.198788 0.000000 6 H 1.083132 2.185690 3.410146 2.194342 1.756891 7 H 2.190698 3.361858 2.180773 1.081879 2.344097 8 H 2.197058 3.124804 2.165960 1.083514 2.997171 9 C 2.376885 1.494805 2.369455 2.837998 2.550310 10 C 2.761846 2.402475 1.491808 2.447094 2.983369 11 H 3.521991 3.711953 1.079039 2.200581 4.037616 12 H 2.230516 1.078989 3.708487 3.498577 2.614376 13 C 3.105334 2.528232 1.567531 2.557424 3.980978 14 H 3.844292 2.937205 2.144776 3.430284 4.590745 15 H 3.840963 3.464044 2.234483 3.061839 4.793182 16 C 2.448022 1.568966 2.496047 2.706489 3.414128 17 H 3.389742 2.240921 3.446407 3.787487 4.299675 18 H 2.368451 2.128492 2.882387 2.580572 3.437647 19 C 4.010657 3.689256 2.754903 3.695186 3.915499 20 C 3.539694 2.724303 3.673355 4.143392 3.315858 21 O 4.315387 3.760527 3.772255 4.487121 4.029855 22 O 4.952417 4.791439 3.347091 4.354183 4.838957 23 O 4.188741 3.295343 4.769417 5.079573 3.859045 6 7 8 9 10 6 H 0.000000 7 H 2.803212 0.000000 8 H 2.341959 1.748531 0.000000 9 C 3.343034 3.398048 3.733929 0.000000 10 C 3.800119 2.828286 3.368121 1.318062 0.000000 11 H 4.292936 2.452260 2.575877 3.311170 2.175726 12 H 2.535516 4.280445 4.033276 2.150666 3.316162 13 C 3.666353 3.492430 2.712628 2.709665 2.386079 14 H 4.516699 4.269840 3.745295 2.715224 2.404945 15 H 4.211987 3.958614 2.843526 3.785529 3.351618 16 C 2.736705 3.767548 2.837182 2.541026 2.935591 17 H 3.550149 4.847582 3.853880 3.161592 3.722311 18 H 2.253868 3.640702 2.345592 3.338516 3.640148 19 C 5.089607 3.737082 4.667620 2.289258 1.483485 20 C 4.481658 4.473045 5.122078 1.483642 2.285193 21 O 5.361703 4.589340 5.516028 2.293788 2.291097 22 O 6.019608 4.203230 5.254648 3.449872 2.442476 23 O 4.982497 5.425456 6.023811 2.441748 3.445884 11 12 13 14 15 11 H 0.000000 12 H 4.786973 0.000000 13 C 2.217855 3.451388 0.000000 14 H 2.650821 3.736155 1.082465 0.000000 15 H 2.497291 4.342331 1.082285 1.750739 0.000000 16 C 3.442350 2.222731 1.539929 2.151131 2.194669 17 H 4.335807 2.477626 2.197937 2.436832 2.664006 18 H 3.734040 2.688404 2.140737 3.015918 2.411570 19 C 3.005534 4.432061 3.712955 3.453067 4.607197 20 C 4.460574 2.917303 4.091045 3.849516 5.169894 21 O 4.260425 4.190397 4.486267 4.136300 5.498125 22 O 3.206051 5.591958 4.418024 4.130972 5.151954 23 O 5.614177 3.083391 5.031620 4.771912 6.110320 16 17 18 19 20 16 C 0.000000 17 H 1.081136 0.000000 18 H 1.083689 1.742463 0.000000 19 C 4.367418 5.048102 5.120154 0.000000 20 C 3.918450 4.342226 4.749646 2.299393 0.000000 21 O 4.755713 5.279475 5.588544 1.397953 1.398436 22 O 5.318520 6.023495 6.016847 1.188288 3.427649 23 O 4.586568 4.833816 5.391172 3.427441 1.188433 21 22 23 21 O 0.000000 22 O 2.273295 0.000000 23 O 2.273470 4.495054 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 -1.584648 0.766615 1.373137 2 6 0 -1.107028 1.297318 -0.017247 3 6 0 -1.071650 -1.335412 -0.044699 4 6 0 -1.792025 -0.783420 1.234075 5 1 0 -0.843449 0.986392 2.129976 6 1 0 -2.514670 1.245514 1.654011 7 1 0 -1.406890 -1.288891 2.109651 8 1 0 -2.846790 -1.018483 1.155226 9 6 0 0.229020 0.641890 -0.158083 10 6 0 0.264736 -0.673784 -0.087282 11 1 0 -1.040297 -2.413976 -0.038226 12 1 0 -1.044822 2.372835 -0.077328 13 6 0 -1.774404 -0.762064 -1.323199 14 1 0 -1.031889 -0.761405 -2.110854 15 1 0 -2.616407 -1.353279 -1.659109 16 6 0 -2.166706 0.692337 -1.003520 17 1 0 -2.335519 1.285675 -1.891387 18 1 0 -3.096753 0.675767 -0.447534 19 6 0 1.674866 -1.125759 0.002057 20 6 0 1.613394 1.170999 -0.089204 21 8 0 2.438818 0.044924 -0.010139 22 8 0 2.157009 -2.209031 0.080090 23 8 0 2.037193 2.281299 -0.087532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877329 0.7981608 0.6105774 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7494527990 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701510292 A.U. after 13 cycles Convg = 0.2402D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002406680 0.000379304 -0.001193779 2 6 0.000181198 0.000439141 0.000311337 3 6 0.000953481 0.000561634 0.001705320 4 6 -0.000181574 -0.000216145 -0.001185249 5 1 -0.000351362 0.000418068 -0.000718589 6 1 0.000068675 -0.000029201 0.000176013 7 1 0.000234990 -0.000046367 0.000038424 8 1 -0.000429000 -0.000712174 -0.000552057 9 6 -0.001012292 -0.002222548 -0.002289962 10 6 -0.002922625 -0.000960298 -0.002411073 11 1 0.000558346 -0.001751826 0.001374418 12 1 -0.001402767 0.000390294 -0.002655431 13 6 0.000643783 -0.002771159 0.002350639 14 1 0.002660945 0.004754547 0.000380436 15 1 -0.002444786 -0.000420156 -0.005165751 16 6 -0.000937818 0.000325457 -0.001903646 17 1 0.001927474 -0.004774533 0.003638948 18 1 -0.001435207 0.004304179 0.004051337 19 6 0.001038541 0.001036127 0.001596601 20 6 0.000588771 0.001357990 0.002652605 21 8 0.000080122 0.000190787 0.000336292 22 8 -0.000065757 -0.000106959 -0.000208543 23 8 -0.000159818 -0.000146163 -0.000328291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165751 RMS 0.001818114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002784263 RMS 0.000898886 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 19 20 21 23 24 25 26 Eigenvalues --- 0.00507 0.00562 0.00622 0.01513 0.01519 Eigenvalues --- 0.02155 0.02366 0.02400 0.03139 0.03262 Eigenvalues --- 0.04582 0.04648 0.04674 0.04772 0.04905 Eigenvalues --- 0.05008 0.05013 0.05667 0.05835 0.06956 Eigenvalues --- 0.07764 0.07768 0.08275 0.08284 0.09002 Eigenvalues --- 0.09022 0.09466 0.09754 0.11171 0.11209 Eigenvalues --- 0.11531 0.12298 0.14596 0.15555 0.21484 Eigenvalues --- 0.22140 0.23110 0.23384 0.23933 0.24870 Eigenvalues --- 0.25589 0.26332 0.27498 0.27840 0.28667 Eigenvalues --- 0.29966 0.33832 0.35196 0.36343 0.36805 Eigenvalues --- 0.36967 0.37119 0.37369 0.37685 0.37780 Eigenvalues --- 0.37822 0.38062 0.38085 0.38309 0.38531 Eigenvalues --- 0.59475 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00299 -0.01937 0.00026 0.00018 -0.00452 R6 R7 R8 R9 R10 1 0.00015 -0.00648 -0.00418 -0.00036 0.00001 R11 R12 R13 R14 R15 1 -0.00336 -0.00108 0.00023 0.00050 -0.00023 R16 R17 R18 R19 R20 1 -0.00028 -0.00052 0.00079 0.01886 0.00031 R21 R22 R23 R24 R25 1 0.00029 0.00011 0.00005 -0.00005 -0.00012 A1 A2 A3 A4 A5 1 0.00231 -0.02726 0.02590 -0.01106 0.00987 A6 A7 A8 A9 A10 1 0.00040 -0.00040 -0.00922 0.03483 0.01307 A11 A12 A13 A14 A15 1 -0.02557 -0.01092 0.04327 0.01172 -0.05210 A16 A17 A18 A19 A20 1 -0.01425 0.00225 0.00740 -0.01223 0.01775 A21 A22 A23 A24 A25 1 -0.01622 0.04179 -0.02999 -0.00097 -0.01483 A26 A27 A28 A29 A30 1 0.02597 0.00090 0.01714 -0.01140 -0.00081 A31 A32 A33 A34 A35 1 0.01771 -0.01954 0.00904 0.00334 0.00636 A36 A37 A38 A39 A40 1 -0.01438 0.01538 -0.02039 0.00805 -0.01889 A41 A42 A43 A44 A45 1 0.01698 0.00260 0.00008 0.00026 -0.00032 A46 A47 A48 A49 D1 1 -0.00088 0.00140 -0.00049 0.00060 -0.06835 D2 D3 D4 D5 D6 1 -0.07913 -0.08402 -0.09605 -0.10683 -0.11172 D7 D8 D9 D10 D11 1 -0.09639 -0.10717 -0.11206 0.11667 0.17311 D12 D13 D14 D15 D16 1 0.17295 0.15477 0.21122 0.21105 0.15499 D17 D18 D19 D20 D21 1 0.21143 0.21127 -0.02250 -0.08734 -0.02707 D22 D23 D24 D25 D26 1 -0.09192 -0.05260 -0.11745 0.08495 0.11322 D27 D28 D29 D30 D31 1 0.11582 0.09242 0.12069 0.12330 0.07941 D32 D33 D34 D35 D36 1 0.10768 0.11028 -0.11620 -0.15845 -0.16330 D37 D38 D39 D40 D41 1 -0.09717 -0.13941 -0.14427 -0.11676 -0.15900 D42 D43 D44 D45 D46 1 -0.16386 0.03897 0.14430 0.00130 0.10663 D47 D48 D49 D50 D51 1 -0.00148 0.10386 0.10823 0.11277 0.08789 D52 D53 D54 D55 D56 1 0.07838 0.08292 0.05805 0.09017 0.09471 D57 D58 D59 D60 D61 1 0.06984 0.01273 -0.06474 0.06758 -0.00988 D62 D63 D64 D65 D66 1 0.06218 0.05563 0.00333 -0.00322 -0.08917 D67 D68 D69 D70 D71 1 -0.08760 0.01275 0.01432 -0.08387 -0.11292 D72 D73 D74 D75 D76 1 -0.10989 -0.11237 -0.14142 -0.13840 -0.11176 D77 D78 D79 D80 D81 1 -0.14081 -0.13778 -0.01056 -0.01195 0.00504 D82 1 0.01086 RFO step: Lambda0=8.923689346D-03 Lambda=-6.49059540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.178 Iteration 1 RMS(Cart)= 0.02289154 RMS(Int)= 0.00045766 Iteration 2 RMS(Cart)= 0.00052513 RMS(Int)= 0.00007046 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95362 0.00169 0.00000 -0.00154 -0.00151 2.95211 R2 2.96690 -0.00044 0.00000 0.00442 0.00447 2.97137 R3 2.04447 -0.00014 0.00000 -0.00009 -0.00009 2.04438 R4 2.04682 -0.00013 0.00000 -0.00014 -0.00014 2.04668 R5 2.82477 0.00030 0.00000 0.00048 0.00048 2.82525 R6 2.03899 0.00002 0.00000 0.00009 0.00009 2.03908 R7 2.96492 0.00045 0.00000 0.00095 0.00092 2.96584 R8 2.96326 0.00130 0.00000 0.00073 0.00072 2.96398 R9 2.81911 -0.00005 0.00000 0.00030 0.00029 2.81940 R10 2.03909 0.00003 0.00000 0.00012 0.00012 2.03921 R11 2.96220 0.00068 0.00000 -0.00091 -0.00091 2.96129 R12 2.04446 0.00006 0.00000 0.00039 0.00039 2.04485 R13 2.04754 -0.00042 0.00000 -0.00013 -0.00013 2.04741 R14 2.49078 -0.00015 0.00000 0.00000 0.00000 2.49077 R15 2.80368 -0.00001 0.00000 0.00009 0.00009 2.80377 R16 2.80338 -0.00006 0.00000 0.00021 0.00022 2.80360 R17 2.04556 0.00004 0.00000 0.00016 0.00016 2.04572 R18 2.04522 -0.00001 0.00000 -0.00010 -0.00010 2.04512 R19 2.91004 0.00051 0.00000 -0.00337 -0.00338 2.90666 R20 2.04305 0.00004 0.00000 0.00001 0.00001 2.04306 R21 2.04788 -0.00048 0.00000 -0.00003 -0.00003 2.04785 R22 2.64175 0.00007 0.00000 -0.00015 -0.00015 2.64159 R23 2.24554 0.00003 0.00000 -0.00002 -0.00002 2.24552 R24 2.64266 -0.00003 0.00000 -0.00001 -0.00003 2.64263 R25 2.24581 0.00001 0.00000 0.00001 0.00001 2.24582 A1 1.87213 0.00028 0.00000 0.00217 0.00179 1.87392 A2 1.92194 -0.00004 0.00000 0.00853 0.00861 1.93055 A3 1.92084 0.00014 0.00000 -0.00987 -0.00975 1.91109 A4 1.93158 -0.00032 0.00000 0.00311 0.00318 1.93476 A5 1.92417 0.00009 0.00000 -0.00300 -0.00292 1.92125 A6 1.89339 -0.00014 0.00000 -0.00099 -0.00102 1.89237 A7 1.78039 0.00009 0.00000 0.00472 0.00468 1.78507 A8 1.98843 -0.00015 0.00000 0.00037 0.00048 1.98892 A9 1.79454 0.00096 0.00000 -0.00740 -0.00752 1.78702 A10 1.96090 0.00029 0.00000 -0.00333 -0.00335 1.95755 A11 1.95559 -0.00087 0.00000 0.00377 0.00384 1.95943 A12 1.96957 -0.00025 0.00000 0.00191 0.00191 1.97148 A13 1.85323 0.00012 0.00000 -0.01289 -0.01301 1.84022 A14 1.93940 -0.00008 0.00000 -0.00307 -0.00297 1.93643 A15 1.90755 0.00048 0.00000 0.01587 0.01578 1.92332 A16 2.00144 -0.00004 0.00000 0.00285 0.00279 2.00422 A17 1.78863 -0.00051 0.00000 0.00105 0.00122 1.78984 A18 1.96440 0.00004 0.00000 -0.00314 -0.00317 1.96124 A19 1.93809 -0.00009 0.00000 0.00413 0.00366 1.94175 A20 1.92044 0.00022 0.00000 -0.00588 -0.00578 1.91466 A21 1.92753 -0.00029 0.00000 0.00517 0.00519 1.93272 A22 1.90920 0.00016 0.00000 -0.01395 -0.01382 1.89538 A23 1.88756 0.00018 0.00000 0.01042 0.01048 1.89804 A24 1.87977 -0.00018 0.00000 0.00006 0.00006 1.87983 A25 2.04523 0.00008 0.00000 0.00381 0.00374 2.04897 A26 2.30939 0.00003 0.00000 -0.00536 -0.00534 2.30404 A27 1.90520 0.00008 0.00000 -0.00010 -0.00008 1.90512 A28 2.00420 0.00030 0.00000 -0.00365 -0.00377 2.00043 A29 2.36696 -0.00028 0.00000 0.00235 0.00225 2.36921 A30 1.91040 0.00001 0.00000 0.00002 -0.00002 1.91038 A31 1.86104 0.00015 0.00000 -0.00285 -0.00284 1.85819 A32 1.98463 -0.00036 0.00000 0.00164 0.00170 1.98634 A33 1.86538 0.00042 0.00000 0.00131 0.00118 1.86656 A34 1.88404 0.00004 0.00000 -0.00134 -0.00136 1.88268 A35 1.90205 0.00018 0.00000 -0.00047 -0.00038 1.90167 A36 1.96293 -0.00039 0.00000 0.00143 0.00141 1.96434 A37 1.89928 0.00014 0.00000 -0.00179 -0.00180 1.89748 A38 1.99334 -0.00037 0.00000 0.00241 0.00244 1.99578 A39 1.83696 0.00036 0.00000 -0.00063 -0.00066 1.83630 A40 1.96885 -0.00001 0.00000 0.00246 0.00249 1.97134 A41 1.88673 -0.00001 0.00000 -0.00322 -0.00325 1.88348 A42 1.87101 -0.00007 0.00000 0.00025 0.00025 1.87125 A43 1.83775 -0.00003 0.00000 0.00007 0.00009 1.83784 A44 2.30149 0.00001 0.00000 -0.00013 -0.00014 2.30135 A45 2.14392 0.00002 0.00000 0.00005 0.00004 2.14396 A46 1.84025 -0.00006 0.00000 0.00016 0.00016 1.84041 A47 2.29962 0.00001 0.00000 -0.00024 -0.00024 2.29938 A48 2.14330 0.00006 0.00000 0.00007 0.00007 2.14337 A49 1.93079 0.00001 0.00000 -0.00009 -0.00010 1.93069 D1 -1.14603 0.00065 0.00000 0.03048 0.03046 -1.11557 D2 3.01981 0.00033 0.00000 0.03125 0.03123 3.05104 D3 0.88258 0.00008 0.00000 0.03366 0.03365 0.91622 D4 0.95710 0.00041 0.00000 0.04048 0.04046 0.99756 D5 -1.16025 0.00008 0.00000 0.04125 0.04123 -1.11902 D6 2.98570 -0.00016 0.00000 0.04367 0.04365 3.02935 D7 3.04362 0.00030 0.00000 0.03841 0.03842 3.08204 D8 0.92627 -0.00003 0.00000 0.03918 0.03919 0.96546 D9 -1.21096 -0.00028 0.00000 0.04159 0.04161 -1.16936 D10 0.29452 -0.00066 0.00000 -0.04842 -0.04844 0.24608 D11 2.41089 -0.00037 0.00000 -0.06720 -0.06723 2.34366 D12 -1.79937 -0.00064 0.00000 -0.06758 -0.06757 -1.86694 D13 -1.80248 -0.00059 0.00000 -0.06192 -0.06191 -1.86438 D14 0.31389 -0.00030 0.00000 -0.08070 -0.08070 0.23319 D15 2.38682 -0.00057 0.00000 -0.08109 -0.08104 2.30578 D16 2.38593 -0.00026 0.00000 -0.06074 -0.06078 2.32515 D17 -1.78089 0.00003 0.00000 -0.07952 -0.07957 -1.86046 D18 0.29204 -0.00024 0.00000 -0.07991 -0.07991 0.21212 D19 0.99539 -0.00013 0.00000 0.00589 0.00575 1.00114 D20 -1.88693 -0.00115 0.00000 0.01463 0.01452 -1.87241 D21 3.13167 -0.00011 0.00000 0.00757 0.00751 3.13918 D22 0.24935 -0.00113 0.00000 0.01630 0.01628 0.26563 D23 -0.91265 -0.00095 0.00000 0.01057 0.01054 -0.90211 D24 2.48821 -0.00196 0.00000 0.01930 0.01931 2.50752 D25 -1.42975 0.00172 0.00000 -0.01148 -0.01136 -1.44111 D26 2.63631 0.00190 0.00000 -0.01515 -0.01508 2.62123 D27 0.58904 0.00196 0.00000 -0.01634 -0.01628 0.57276 D28 0.46928 0.00198 0.00000 -0.00840 -0.00838 0.46090 D29 -1.74785 0.00216 0.00000 -0.01207 -0.01210 -1.75995 D30 2.48806 0.00221 0.00000 -0.01326 -0.01330 2.47477 D31 2.70355 0.00142 0.00000 -0.00815 -0.00810 2.69545 D32 0.48642 0.00160 0.00000 -0.01182 -0.01182 0.47460 D33 -1.56085 0.00166 0.00000 -0.01301 -0.01301 -1.57386 D34 0.75343 0.00017 0.00000 0.04246 0.04243 0.79586 D35 -1.36952 -0.00015 0.00000 0.05647 0.05645 -1.31308 D36 2.87093 -0.00012 0.00000 0.05818 0.05814 2.92908 D37 2.94058 0.00015 0.00000 0.03532 0.03534 2.97591 D38 0.81763 -0.00018 0.00000 0.04933 0.04935 0.86698 D39 -1.22510 -0.00014 0.00000 0.05104 0.05105 -1.17405 D40 -1.16429 0.00049 0.00000 0.04050 0.04053 -1.12376 D41 2.99594 0.00016 0.00000 0.05451 0.05455 3.05049 D42 0.95321 0.00019 0.00000 0.05622 0.05625 1.00946 D43 -1.04552 0.00022 0.00000 -0.00953 -0.00939 -1.05491 D44 2.02652 0.00069 0.00000 -0.03701 -0.03693 1.98960 D45 3.08906 0.00026 0.00000 0.00206 0.00212 3.09119 D46 -0.12208 0.00074 0.00000 -0.02543 -0.02541 -0.14749 D47 0.95499 0.00058 0.00000 0.00363 0.00365 0.95865 D48 -2.25615 0.00106 0.00000 -0.02386 -0.02388 -2.28004 D49 2.69012 0.00142 0.00000 -0.01339 -0.01349 2.67663 D50 -1.51884 0.00136 0.00000 -0.01600 -0.01607 -1.53492 D51 0.65778 0.00094 0.00000 -0.01209 -0.01224 0.64555 D52 0.72962 0.00134 0.00000 -0.00544 -0.00544 0.72418 D53 2.80384 0.00128 0.00000 -0.00805 -0.00803 2.79581 D54 -1.30271 0.00086 0.00000 -0.00414 -0.00419 -1.30690 D55 -1.42939 0.00170 0.00000 -0.00787 -0.00788 -1.43727 D56 0.64483 0.00164 0.00000 -0.01048 -0.01047 0.63436 D57 2.82146 0.00121 0.00000 -0.00657 -0.00663 2.81483 D58 0.12749 -0.00044 0.00000 -0.00852 -0.00846 0.11903 D59 -2.96252 -0.00077 0.00000 0.01173 0.01177 -2.95076 D60 3.06702 0.00035 0.00000 -0.01625 -0.01625 3.05077 D61 -0.02299 0.00001 0.00000 0.00399 0.00397 -0.01902 D62 2.92499 0.00091 0.00000 -0.00995 -0.00995 2.91504 D63 -0.21032 0.00086 0.00000 -0.00850 -0.00852 -0.21884 D64 0.02724 -0.00004 0.00000 -0.00225 -0.00223 0.02501 D65 -3.10807 -0.00010 0.00000 -0.00080 -0.00079 -3.10886 D66 -3.06445 -0.00044 0.00000 0.02233 0.02242 -3.04202 D67 0.06843 -0.00045 0.00000 0.02200 0.02207 0.09050 D68 0.01020 0.00002 0.00000 -0.00424 -0.00424 0.00597 D69 -3.14011 0.00001 0.00000 -0.00456 -0.00459 3.13849 D70 0.55849 -0.00181 0.00000 0.00430 0.00425 0.56274 D71 2.78953 -0.00220 0.00000 0.00793 0.00793 2.79746 D72 -1.42794 -0.00230 0.00000 0.00760 0.00759 -1.42035 D73 -1.44642 -0.00230 0.00000 0.00718 0.00714 -1.43928 D74 0.78462 -0.00269 0.00000 0.01081 0.01082 0.79544 D75 2.85033 -0.00278 0.00000 0.01048 0.01049 2.86082 D76 2.74829 -0.00222 0.00000 0.00827 0.00821 2.75650 D77 -1.30385 -0.00261 0.00000 0.01191 0.01189 -1.29196 D78 0.76186 -0.00270 0.00000 0.01158 0.01156 0.77342 D79 0.00771 -0.00005 0.00000 0.00276 0.00277 0.01047 D80 -3.12616 -0.00004 0.00000 0.00304 0.00308 -3.12308 D81 -0.02063 0.00006 0.00000 -0.00052 -0.00054 -0.02117 D82 3.11539 0.00011 0.00000 -0.00181 -0.00182 3.11357 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.129960 0.001800 NO RMS Displacement 0.022912 0.001200 NO Predicted change in Energy= 6.669570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038417 -0.154388 0.118837 2 6 0 0.041579 0.048352 1.665748 3 6 0 2.483145 0.059117 0.681547 4 6 0 1.406693 0.069088 -0.459174 5 1 0 -0.398319 -1.146956 -0.117076 6 1 0 -0.724478 0.568321 -0.305456 7 1 0 1.643357 -0.717231 -1.163875 8 1 0 1.467045 1.013495 -0.986719 9 6 0 0.945717 -1.065692 2.086040 10 6 0 2.143411 -1.114409 1.537918 11 1 0 3.480809 0.046509 0.270486 12 1 0 -0.914986 0.005896 2.163241 13 6 0 2.253480 1.267262 1.652770 14 1 0 2.657057 0.970512 2.612448 15 1 0 2.756896 2.175247 1.347225 16 6 0 0.732359 1.452466 1.786046 17 1 0 0.451534 2.013433 2.666571 18 1 0 0.388146 2.013404 0.925108 19 6 0 2.785435 -2.410615 1.867665 20 6 0 0.686138 -2.338632 2.802682 21 8 0 1.848640 -3.099445 2.643533 22 8 0 3.845103 -2.866020 1.581806 23 8 0 -0.262460 -2.729960 3.402188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562190 0.000000 3 C 2.592394 2.632492 0.000000 4 C 1.572381 2.525720 1.568469 0.000000 5 H 1.081839 2.191058 3.224166 2.203148 0.000000 6 H 1.083056 2.177810 3.394453 2.194254 1.756144 7 H 2.188723 3.340446 2.171070 1.082086 2.334286 8 H 2.202866 3.162125 2.174030 1.083444 2.983858 9 C 2.380942 1.495060 2.366745 2.824595 2.582007 10 C 2.774132 2.405422 1.491963 2.435527 3.033226 11 H 3.528216 3.711477 1.079102 2.198834 4.077033 12 H 2.230168 1.079035 3.707498 3.503034 2.606887 13 C 3.102714 2.525553 1.567047 2.571571 3.999105 14 H 3.840452 2.930417 2.142257 3.436689 4.611864 15 H 3.840561 3.463826 2.235190 3.085779 4.810051 16 C 2.440422 1.569453 2.495314 2.722035 3.414279 17 H 3.380895 2.243045 3.447770 3.803037 4.296394 18 H 2.351883 2.128400 2.875341 2.595004 3.419437 19 C 4.015358 3.689991 2.756416 3.669337 3.958828 20 C 3.535382 2.721354 3.671192 4.117769 3.334835 21 O 4.313750 3.759011 3.772068 4.456648 4.059803 22 O 4.957314 4.792433 3.349899 4.327389 4.883443 23 O 4.179014 3.290392 4.766465 5.052807 3.861292 6 7 8 9 10 6 H 0.000000 7 H 2.827750 0.000000 8 H 2.337749 1.748680 0.000000 9 C 3.343472 3.342166 3.746551 0.000000 10 C 3.801894 2.776237 3.370346 1.318060 0.000000 11 H 4.276498 2.452942 2.563371 3.310576 2.177784 12 H 2.539110 4.258842 4.075730 2.148598 3.316611 13 C 3.631997 3.499136 2.765824 2.709362 2.386978 14 H 4.484495 4.258718 3.791038 2.711442 2.401113 15 H 4.175348 3.988988 2.908724 3.785486 3.351800 16 C 2.697863 3.773531 2.901842 2.544924 2.939640 17 H 3.507748 4.852761 3.921437 3.172104 3.730912 18 H 2.200110 3.660024 2.412245 3.337587 3.638641 19 C 5.090776 3.655424 4.648675 2.289338 1.483603 20 C 4.483384 4.390761 5.119192 1.483689 2.285169 21 O 5.363766 4.495936 5.499147 2.293953 2.291210 22 O 6.019761 4.123560 5.225238 3.449909 2.442503 23 O 4.983848 5.341549 6.022221 2.441665 3.445827 11 12 13 14 15 11 H 0.000000 12 H 4.786144 0.000000 13 C 2.215239 3.448304 0.000000 14 H 2.648987 3.727165 1.082550 0.000000 15 H 2.492978 4.342198 1.082230 1.749898 0.000000 16 C 3.439130 2.224541 1.538140 2.149345 2.194021 17 H 4.334342 2.480105 2.198084 2.440276 2.661119 18 H 3.723140 2.694664 2.136749 3.013751 2.411505 19 C 3.011973 4.429447 3.722356 3.464564 4.615387 20 C 4.462185 2.910205 4.096502 3.856312 5.175084 21 O 4.265249 4.184669 4.495958 4.149585 5.507061 22 O 3.214824 5.589671 4.429709 4.146403 5.162712 23 O 5.615015 3.073384 5.036686 4.779201 6.115590 16 17 18 19 20 16 C 0.000000 17 H 1.081143 0.000000 18 H 1.083674 1.742617 0.000000 19 C 4.375520 5.065328 5.119312 0.000000 20 C 3.925316 4.360508 4.749137 2.299237 0.000000 21 O 4.764584 5.300374 5.588136 1.397871 1.398420 22 O 5.327308 6.041696 6.015862 1.188279 3.427498 23 O 4.592849 4.852906 5.390614 3.427303 1.188437 21 22 23 21 O 0.000000 22 O 2.273240 0.000000 23 O 2.273504 4.494928 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 -1.586495 0.768804 1.370692 2 6 0 -1.112283 1.292953 -0.022444 3 6 0 -1.068306 -1.339060 -0.046663 4 6 0 -1.751980 -0.790485 1.254010 5 1 0 -0.867835 1.023453 2.138192 6 1 0 -2.535113 1.225420 1.624933 7 1 0 -1.298359 -1.270628 2.111100 8 1 0 -2.799968 -1.064971 1.238884 9 6 0 0.224392 0.639643 -0.169727 10 6 0 0.267046 -0.676050 -0.103279 11 1 0 -1.038869 -2.417749 -0.041503 12 1 0 -1.049177 2.368161 -0.087731 13 6 0 -1.786123 -0.768083 -1.317237 14 1 0 -1.048804 -0.762774 -2.109858 15 1 0 -2.626284 -1.364023 -1.649208 16 6 0 -2.182915 0.682450 -0.994152 17 1 0 -2.371428 1.274908 -1.878644 18 1 0 -3.103524 0.656891 -0.423034 19 6 0 1.679089 -1.120332 -0.004163 20 6 0 1.605632 1.176000 -0.093359 21 8 0 2.436789 0.054350 -0.011762 22 8 0 2.166412 -2.200968 0.077981 23 8 0 2.023178 2.288652 -0.086869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865370 0.7989935 0.6111385 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7678468591 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700853561 A.U. after 13 cycles Convg = 0.2397D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002455093 0.000727018 -0.001392724 2 6 0.000180067 0.000559467 0.000260348 3 6 0.001259860 0.000486671 0.001881337 4 6 -0.000270128 -0.000582303 -0.001190259 5 1 0.000211123 0.000112058 -0.000202560 6 1 -0.000266594 -0.000593923 -0.000227357 7 1 0.000212799 0.000550502 -0.000621061 8 1 -0.000560428 -0.000315122 0.000235568 9 6 -0.001286011 -0.002315328 -0.002213356 10 6 -0.003523005 -0.001108478 -0.002877355 11 1 0.000576190 -0.002175670 0.001380277 12 1 -0.001525719 0.000671622 -0.002834295 13 6 0.000916260 -0.002684085 0.002197474 14 1 0.002693569 0.004833732 0.000398022 15 1 -0.002498887 -0.000409259 -0.005311530 16 6 -0.000778765 0.000171720 -0.001885765 17 1 0.002039346 -0.004857369 0.003789937 18 1 -0.001557082 0.004419065 0.004124056 19 6 0.001257277 0.001190010 0.001925866 20 6 0.000600139 0.001395389 0.002791482 21 8 0.000111458 0.000201336 0.000361011 22 8 -0.000091950 -0.000126604 -0.000251362 23 8 -0.000154613 -0.000150451 -0.000337757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005311530 RMS 0.001904516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002827234 RMS 0.000925785 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 20 21 22 23 24 25 26 27 Eigenvalues --- 0.00492 0.00531 0.00620 0.01513 0.01519 Eigenvalues --- 0.02156 0.02365 0.02398 0.03138 0.03260 Eigenvalues --- 0.04583 0.04647 0.04673 0.04771 0.04910 Eigenvalues --- 0.05008 0.05013 0.05666 0.05835 0.06956 Eigenvalues --- 0.07765 0.07767 0.08274 0.08284 0.09001 Eigenvalues --- 0.09021 0.09458 0.09753 0.11165 0.11189 Eigenvalues --- 0.11530 0.12293 0.14574 0.15479 0.21456 Eigenvalues --- 0.22135 0.23109 0.23359 0.23936 0.24968 Eigenvalues --- 0.25589 0.26336 0.27491 0.27864 0.28725 Eigenvalues --- 0.29957 0.33836 0.35198 0.36322 0.36805 Eigenvalues --- 0.36967 0.37119 0.37369 0.37684 0.37780 Eigenvalues --- 0.37824 0.38062 0.38085 0.38310 0.38530 Eigenvalues --- 0.59495 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00718 -0.01092 0.00025 0.00052 0.00090 R6 R7 R8 R9 R10 1 -0.00056 -0.00109 0.00003 -0.00183 -0.00057 R11 R12 R13 R14 R15 1 0.00695 -0.00135 0.00031 -0.00041 -0.00026 R16 R17 R18 R19 R20 1 -0.00090 -0.00055 0.00010 0.00630 -0.00012 R21 R22 R23 R24 R25 1 -0.00019 0.00084 0.00005 -0.00006 0.00005 A1 A2 A3 A4 A5 1 -0.00878 -0.02795 0.03444 -0.01068 0.00970 A6 A7 A8 A9 A10 1 0.00395 -0.02414 0.00354 0.01906 0.00916 A11 A12 A13 A14 A15 1 -0.00511 -0.00366 0.04012 0.00795 -0.04851 A16 A17 A18 A19 A20 1 -0.00582 -0.00664 0.01090 -0.01064 0.01939 A21 A22 A23 A24 A25 1 -0.01727 0.04517 -0.03582 0.00039 -0.00912 A26 A27 A28 A29 A30 1 0.00942 0.00002 0.00893 -0.00524 0.00040 A31 A32 A33 A34 A35 1 0.00536 0.00050 -0.00975 0.00495 -0.00068 A36 A37 A38 A39 A40 1 -0.00010 0.00091 -0.00252 0.00016 -0.00133 A41 A42 A43 A44 A45 1 0.00624 -0.00283 -0.00037 0.00047 -0.00009 A46 A47 A48 A49 D1 1 -0.00024 0.00019 0.00006 0.00001 -0.11117 D2 D3 D4 D5 D6 1 -0.10841 -0.11853 -0.14627 -0.14351 -0.15363 D7 D8 D9 D10 D11 1 -0.13694 -0.13418 -0.14430 0.17231 0.23471 D12 D13 D14 D15 D16 1 0.23673 0.21839 0.28078 0.28280 0.21401 D17 D18 D19 D20 D21 1 0.27641 0.27842 -0.01343 -0.01463 -0.01944 D22 D23 D24 D25 D26 1 -0.02064 -0.02103 -0.02223 0.01139 0.01435 D27 D28 D29 D30 D31 1 0.01907 -0.00843 -0.00547 -0.00074 -0.00328 D32 D33 D34 D35 D36 1 -0.00032 0.00440 -0.14266 -0.18963 -0.19531 D37 D38 D39 D40 D41 1 -0.11855 -0.16552 -0.17120 -0.13403 -0.18099 D42 D43 D44 D45 D46 1 -0.18667 0.02514 0.08785 -0.01034 0.05236 D47 D48 D49 D50 D51 1 -0.01600 0.04670 0.01133 0.02129 0.01419 D52 D53 D54 D55 D56 1 -0.01214 -0.00217 -0.00928 -0.00674 0.00323 D57 D58 D59 D60 D61 1 -0.00388 0.03167 -0.01425 0.03441 -0.01151 D62 D63 D64 D65 D66 1 0.00794 0.00592 0.00803 0.00601 -0.05011 D67 D68 D69 D70 D71 1 -0.04906 0.01070 0.01176 0.02207 0.01846 D72 D73 D74 D75 D76 1 0.01824 0.02121 0.01759 0.01738 0.01552 D77 D78 D79 D80 D81 1 0.01191 0.01169 -0.00542 -0.00635 -0.00103 D82 1 0.00076 RFO step: Lambda0=4.957517909D-03 Lambda=-8.60843684D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.02309113 RMS(Int)= 0.00047535 Iteration 2 RMS(Cart)= 0.00053959 RMS(Int)= 0.00007484 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95211 0.00172 0.00000 -0.00217 -0.00215 2.94996 R2 2.97137 -0.00052 0.00000 0.00288 0.00292 2.97429 R3 2.04438 -0.00013 0.00000 -0.00008 -0.00008 2.04430 R4 2.04668 -0.00014 0.00000 -0.00017 -0.00017 2.04651 R5 2.82525 0.00026 0.00000 -0.00043 -0.00043 2.82483 R6 2.03908 0.00002 0.00000 0.00019 0.00019 2.03927 R7 2.96584 0.00046 0.00000 0.00013 0.00010 2.96594 R8 2.96398 0.00134 0.00000 -0.00012 -0.00012 2.96385 R9 2.81940 -0.00001 0.00000 0.00057 0.00056 2.81996 R10 2.03921 0.00003 0.00000 0.00019 0.00019 2.03940 R11 2.96129 0.00064 0.00000 -0.00234 -0.00233 2.95896 R12 2.04485 0.00005 0.00000 0.00040 0.00040 2.04525 R13 2.04741 -0.00042 0.00000 -0.00010 -0.00010 2.04731 R14 2.49077 -0.00008 0.00000 0.00013 0.00011 2.49088 R15 2.80377 -0.00001 0.00000 0.00008 0.00007 2.80384 R16 2.80360 -0.00006 0.00000 0.00028 0.00028 2.80389 R17 2.04572 0.00003 0.00000 0.00016 0.00016 2.04588 R18 2.04512 -0.00001 0.00000 0.00000 0.00000 2.04511 R19 2.90666 0.00055 0.00000 -0.00140 -0.00143 2.90524 R20 2.04306 0.00004 0.00000 0.00005 0.00005 2.04312 R21 2.04785 -0.00049 0.00000 0.00006 0.00006 2.04791 R22 2.64159 0.00006 0.00000 -0.00026 -0.00025 2.64135 R23 2.24552 0.00003 0.00000 -0.00001 -0.00001 2.24551 R24 2.64263 -0.00002 0.00000 0.00002 0.00002 2.64265 R25 2.24582 0.00000 0.00000 -0.00002 -0.00002 2.24580 A1 1.87392 0.00026 0.00000 0.00302 0.00258 1.87650 A2 1.93055 -0.00009 0.00000 0.00814 0.00823 1.93878 A3 1.91109 0.00020 0.00000 -0.01031 -0.01017 1.90091 A4 1.93476 -0.00033 0.00000 0.00305 0.00312 1.93789 A5 1.92125 0.00010 0.00000 -0.00279 -0.00268 1.91857 A6 1.89237 -0.00014 0.00000 -0.00130 -0.00134 1.89103 A7 1.78507 0.00008 0.00000 0.00781 0.00773 1.79280 A8 1.98892 -0.00017 0.00000 -0.00146 -0.00134 1.98758 A9 1.78702 0.00102 0.00000 -0.00500 -0.00511 1.78191 A10 1.95755 0.00030 0.00000 -0.00253 -0.00254 1.95500 A11 1.95943 -0.00092 0.00000 0.00080 0.00089 1.96032 A12 1.97148 -0.00025 0.00000 0.00080 0.00079 1.97227 A13 1.84022 0.00016 0.00000 -0.01156 -0.01168 1.82854 A14 1.93643 -0.00005 0.00000 -0.00221 -0.00211 1.93432 A15 1.92332 0.00042 0.00000 0.01407 0.01398 1.93731 A16 2.00422 -0.00004 0.00000 0.00142 0.00138 2.00560 A17 1.78984 -0.00054 0.00000 0.00220 0.00233 1.79217 A18 1.96124 0.00005 0.00000 -0.00331 -0.00333 1.95791 A19 1.94175 -0.00007 0.00000 0.00311 0.00261 1.94436 A20 1.91466 0.00023 0.00000 -0.00569 -0.00560 1.90906 A21 1.93272 -0.00033 0.00000 0.00506 0.00511 1.93783 A22 1.89538 0.00022 0.00000 -0.01328 -0.01314 1.88224 A23 1.89804 0.00014 0.00000 0.01061 0.01070 1.90874 A24 1.87983 -0.00019 0.00000 -0.00017 -0.00018 1.87964 A25 2.04897 0.00003 0.00000 0.00251 0.00244 2.05141 A26 2.30404 0.00010 0.00000 -0.00226 -0.00221 2.30183 A27 1.90512 0.00006 0.00000 0.00004 0.00005 1.90517 A28 2.00043 0.00033 0.00000 -0.00232 -0.00242 1.99801 A29 2.36921 -0.00029 0.00000 0.00135 0.00136 2.37057 A30 1.91038 0.00000 0.00000 -0.00015 -0.00017 1.91021 A31 1.85819 0.00016 0.00000 -0.00111 -0.00110 1.85709 A32 1.98634 -0.00036 0.00000 -0.00087 -0.00081 1.98553 A33 1.86656 0.00041 0.00000 0.00353 0.00340 1.86996 A34 1.88268 0.00004 0.00000 -0.00152 -0.00154 1.88114 A35 1.90167 0.00018 0.00000 0.00045 0.00054 1.90221 A36 1.96434 -0.00039 0.00000 -0.00048 -0.00049 1.96385 A37 1.89748 0.00019 0.00000 0.00021 0.00019 1.89767 A38 1.99578 -0.00039 0.00000 0.00010 0.00013 1.99590 A39 1.83630 0.00035 0.00000 0.00025 0.00024 1.83654 A40 1.97134 -0.00002 0.00000 -0.00020 -0.00016 1.97118 A41 1.88348 -0.00002 0.00000 -0.00143 -0.00146 1.88201 A42 1.87125 -0.00007 0.00000 0.00100 0.00099 1.87225 A43 1.83784 -0.00002 0.00000 0.00012 0.00012 1.83796 A44 2.30135 0.00001 0.00000 -0.00014 -0.00014 2.30120 A45 2.14396 0.00002 0.00000 0.00002 0.00002 2.14398 A46 1.84041 -0.00006 0.00000 0.00004 0.00003 1.84045 A47 2.29938 0.00002 0.00000 -0.00002 -0.00002 2.29936 A48 2.14337 0.00004 0.00000 -0.00002 -0.00002 2.14335 A49 1.93069 0.00002 0.00000 0.00002 0.00001 1.93070 D1 -1.11557 0.00050 0.00000 0.03393 0.03393 -1.08164 D2 3.05104 0.00017 0.00000 0.03267 0.03267 3.08371 D3 0.91622 -0.00011 0.00000 0.03580 0.03580 0.95203 D4 0.99756 0.00020 0.00000 0.04437 0.04435 1.04191 D5 -1.11902 -0.00012 0.00000 0.04311 0.04309 -1.07593 D6 3.02935 -0.00040 0.00000 0.04624 0.04622 3.07557 D7 3.08204 0.00011 0.00000 0.04128 0.04131 3.12335 D8 0.96546 -0.00022 0.00000 0.04003 0.04005 1.00551 D9 -1.16936 -0.00049 0.00000 0.04315 0.04318 -1.12618 D10 0.24608 -0.00042 0.00000 -0.05220 -0.05222 0.19386 D11 2.34366 -0.00004 0.00000 -0.07055 -0.07059 2.27307 D12 -1.86694 -0.00033 0.00000 -0.07122 -0.07120 -1.93814 D13 -1.86438 -0.00028 0.00000 -0.06587 -0.06585 -1.93024 D14 0.23319 0.00010 0.00000 -0.08422 -0.08422 0.14897 D15 2.30578 -0.00019 0.00000 -0.08489 -0.08483 2.22095 D16 2.32515 0.00004 0.00000 -0.06439 -0.06443 2.26072 D17 -1.86046 0.00042 0.00000 -0.08273 -0.08280 -1.94326 D18 0.21212 0.00013 0.00000 -0.08340 -0.08341 0.12872 D19 1.00114 -0.00016 0.00000 0.00366 0.00352 1.00465 D20 -1.87241 -0.00120 0.00000 0.00203 0.00194 -1.87048 D21 3.13918 -0.00016 0.00000 0.00546 0.00540 -3.13860 D22 0.26563 -0.00120 0.00000 0.00384 0.00382 0.26945 D23 -0.90211 -0.00103 0.00000 0.00510 0.00509 -0.89703 D24 2.50752 -0.00206 0.00000 0.00347 0.00351 2.51103 D25 -1.44111 0.00181 0.00000 -0.00082 -0.00068 -1.44179 D26 2.62123 0.00199 0.00000 -0.00080 -0.00072 2.62051 D27 0.57276 0.00205 0.00000 -0.00224 -0.00216 0.57060 D28 0.46090 0.00208 0.00000 0.00587 0.00589 0.46679 D29 -1.75995 0.00226 0.00000 0.00589 0.00585 -1.75410 D30 2.47477 0.00232 0.00000 0.00445 0.00441 2.47917 D31 2.69545 0.00149 0.00000 0.00375 0.00381 2.69926 D32 0.47460 0.00167 0.00000 0.00377 0.00377 0.47837 D33 -1.57386 0.00173 0.00000 0.00233 0.00233 -1.57153 D34 0.79586 -0.00006 0.00000 0.04257 0.04253 0.83839 D35 -1.31308 -0.00045 0.00000 0.05637 0.05635 -1.25673 D36 2.92908 -0.00042 0.00000 0.05807 0.05803 2.98710 D37 2.97591 -0.00003 0.00000 0.03535 0.03536 3.01127 D38 0.86698 -0.00042 0.00000 0.04916 0.04917 0.91615 D39 -1.17405 -0.00039 0.00000 0.05085 0.05085 -1.12320 D40 -1.12376 0.00031 0.00000 0.03972 0.03974 -1.08402 D41 3.05049 -0.00008 0.00000 0.05352 0.05356 3.10405 D42 1.00946 -0.00006 0.00000 0.05521 0.05524 1.06470 D43 -1.05491 0.00030 0.00000 -0.00688 -0.00672 -1.06163 D44 1.98960 0.00091 0.00000 -0.02411 -0.02400 1.96560 D45 3.09119 0.00027 0.00000 0.00341 0.00348 3.09467 D46 -0.14749 0.00088 0.00000 -0.01382 -0.01380 -0.16129 D47 0.95865 0.00060 0.00000 0.00519 0.00523 0.96387 D48 -2.28004 0.00121 0.00000 -0.01204 -0.01205 -2.29208 D49 2.67663 0.00145 0.00000 0.00009 0.00000 2.67663 D50 -1.53492 0.00141 0.00000 -0.00303 -0.00310 -1.53802 D51 0.64555 0.00097 0.00000 -0.00159 -0.00172 0.64383 D52 0.72418 0.00137 0.00000 0.00668 0.00668 0.73086 D53 2.79581 0.00133 0.00000 0.00356 0.00358 2.79940 D54 -1.30690 0.00089 0.00000 0.00500 0.00496 -1.30194 D55 -1.43727 0.00174 0.00000 0.00534 0.00533 -1.43194 D56 0.63436 0.00170 0.00000 0.00222 0.00223 0.63660 D57 2.81483 0.00126 0.00000 0.00366 0.00361 2.81844 D58 0.11903 -0.00039 0.00000 -0.00996 -0.00994 0.10909 D59 -2.95076 -0.00082 0.00000 0.00266 0.00269 -2.94807 D60 3.05077 0.00043 0.00000 -0.00914 -0.00914 3.04163 D61 -0.01902 0.00000 0.00000 0.00348 0.00349 -0.01553 D62 2.91504 0.00093 0.00000 -0.00068 -0.00073 2.91431 D63 -0.21884 0.00087 0.00000 -0.00019 -0.00023 -0.21906 D64 0.02501 -0.00004 0.00000 -0.00253 -0.00253 0.02248 D65 -3.10886 -0.00010 0.00000 -0.00204 -0.00202 -3.11089 D66 -3.04202 -0.00056 0.00000 0.01356 0.01362 -3.02841 D67 0.09050 -0.00057 0.00000 0.01330 0.01334 0.10384 D68 0.00597 0.00004 0.00000 -0.00314 -0.00315 0.00282 D69 3.13849 0.00003 0.00000 -0.00340 -0.00343 3.13506 D70 0.56274 -0.00184 0.00000 -0.01004 -0.01009 0.55265 D71 2.79746 -0.00223 0.00000 -0.00989 -0.00989 2.78757 D72 -1.42035 -0.00234 0.00000 -0.00972 -0.00971 -1.43006 D73 -1.43928 -0.00233 0.00000 -0.01080 -0.01084 -1.45012 D74 0.79544 -0.00272 0.00000 -0.01065 -0.01064 0.78480 D75 2.86082 -0.00283 0.00000 -0.01047 -0.01046 2.85036 D76 2.75650 -0.00227 0.00000 -0.00890 -0.00896 2.74754 D77 -1.29196 -0.00266 0.00000 -0.00875 -0.00876 -1.30072 D78 0.77342 -0.00276 0.00000 -0.00857 -0.00858 0.76483 D79 0.01047 -0.00006 0.00000 0.00147 0.00149 0.01196 D80 -3.12308 -0.00005 0.00000 0.00171 0.00173 -3.12134 D81 -0.02117 0.00006 0.00000 0.00048 0.00047 -0.02070 D82 3.11357 0.00012 0.00000 0.00004 0.00002 3.11359 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.123245 0.001800 NO RMS Displacement 0.023085 0.001200 NO Predicted change in Energy= 1.224613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041712 -0.138119 0.120136 2 6 0 0.041861 0.046667 1.667960 3 6 0 2.483466 0.067359 0.685911 4 6 0 1.410631 0.045602 -0.457960 5 1 0 -0.440863 -1.110764 -0.134678 6 1 0 -0.700105 0.618331 -0.288671 7 1 0 1.643091 -0.782450 -1.114973 8 1 0 1.485653 0.957448 -1.038169 9 6 0 0.948930 -1.066357 2.083815 10 6 0 2.150050 -1.108179 1.542522 11 1 0 3.481730 0.062513 0.275884 12 1 0 -0.914124 -0.003061 2.166104 13 6 0 2.247693 1.275694 1.653437 14 1 0 2.659014 0.984829 2.611723 15 1 0 2.744078 2.185982 1.343284 16 6 0 0.727118 1.452972 1.794771 17 1 0 0.447929 2.006799 2.680357 18 1 0 0.377885 2.017996 0.938496 19 6 0 2.791987 -2.406588 1.864349 20 6 0 0.688868 -2.344394 2.791229 21 8 0 1.853288 -3.102187 2.631593 22 8 0 3.852885 -2.858943 1.578242 23 8 0 -0.261467 -2.741396 3.384196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561054 0.000000 3 C 2.595930 2.631783 0.000000 4 C 1.573928 2.528451 1.568404 0.000000 5 H 1.081799 2.195945 3.257766 2.206745 0.000000 6 H 1.082968 2.169267 3.374686 2.193600 1.755189 7 H 2.186142 3.316034 2.161386 1.082300 2.326291 8 H 2.207890 3.199560 2.181821 1.083390 2.967365 9 C 2.387265 1.494835 2.365217 2.812515 2.618245 10 C 2.787117 2.407045 1.492260 2.424846 3.086396 11 H 3.532585 3.710906 1.079202 2.197331 4.114836 12 H 2.228302 1.079133 3.706690 3.506075 2.597033 13 C 3.096976 2.525155 1.565812 2.582982 4.015080 14 H 3.842258 2.936039 2.140402 3.444352 4.641494 15 H 3.828599 3.461799 2.233522 3.098998 4.816301 16 C 2.434559 1.569506 2.496849 2.742750 3.414630 17 H 3.375671 2.243202 3.447122 3.823888 4.293434 18 H 2.344058 2.128653 2.881363 2.628115 3.407519 19 C 4.027168 3.690559 2.757593 3.648904 4.015792 20 C 3.540640 2.719839 3.670081 4.097590 3.370321 21 O 4.322515 3.758342 3.772111 4.432816 4.108667 22 O 4.969592 4.793175 3.351837 4.306636 4.942317 23 O 4.180841 3.287974 4.764924 5.032438 3.882476 6 7 8 9 10 6 H 0.000000 7 H 2.852285 0.000000 8 H 2.335441 1.748693 0.000000 9 C 3.344575 3.285530 3.759075 0.000000 10 C 3.802301 2.724956 3.371677 1.318119 0.000000 11 H 4.256219 2.455409 2.551856 3.310293 2.179051 12 H 2.541231 4.232288 4.116900 2.146704 3.316520 13 C 3.590742 3.502227 2.815445 2.712419 2.388449 14 H 4.453121 4.247780 3.833959 2.722213 2.404770 15 H 4.121069 4.008339 2.960448 3.787962 3.353216 16 C 2.659761 3.781895 2.974302 2.545538 2.940725 17 H 3.472889 4.859305 4.000681 3.170355 3.727596 18 H 2.151061 3.695940 2.501823 3.339323 3.643952 19 C 5.097091 3.582477 4.631183 2.289376 1.483753 20 C 4.493636 4.313771 5.118722 1.483726 2.285290 21 O 5.374943 4.411589 5.484792 2.294020 2.291334 22 O 6.025489 4.055665 5.197522 3.449917 2.442560 23 O 4.997011 5.263775 6.024216 2.441681 3.445951 11 12 13 14 15 11 H 0.000000 12 H 4.785474 0.000000 13 C 2.211856 3.448931 0.000000 14 H 2.642664 3.733874 1.082635 0.000000 15 H 2.488492 4.341818 1.082228 1.748982 0.000000 16 C 3.439227 2.225217 1.537385 2.149137 2.193006 17 H 4.331938 2.481769 2.197324 2.436807 2.663113 18 H 3.727844 2.694620 2.135026 3.011755 2.406438 19 C 3.015863 4.427557 3.728263 3.475337 4.622283 20 C 4.463209 2.905547 4.102382 3.872651 5.181190 21 O 4.268081 4.180889 4.503131 4.165728 5.515249 22 O 3.220062 5.588025 4.435935 4.155478 5.170680 23 O 5.615606 3.067277 5.042660 4.796945 6.121901 16 17 18 19 20 16 C 0.000000 17 H 1.081172 0.000000 18 H 1.083708 1.743305 0.000000 19 C 4.377754 5.063444 5.124650 0.000000 20 C 3.926115 4.359268 4.749713 2.299148 0.000000 21 O 4.766340 5.298976 5.591034 1.397740 1.398430 22 O 5.330096 6.040185 6.022411 1.188271 3.427404 23 O 4.593070 4.852214 5.389065 3.427187 1.188427 21 22 23 21 O 0.000000 22 O 2.273127 0.000000 23 O 2.273493 4.494795 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 -1.599757 0.770079 1.365231 2 6 0 -1.116785 1.289167 -0.025516 3 6 0 -1.065390 -1.342032 -0.046253 4 6 0 -1.719670 -0.796418 1.270604 5 1 0 -0.912790 1.060254 2.148917 6 1 0 -2.568537 1.201855 1.583991 7 1 0 -1.204126 -1.247370 2.108597 8 1 0 -2.755686 -1.110334 1.313731 9 6 0 0.220992 0.638716 -0.173162 10 6 0 0.268928 -0.677102 -0.111829 11 1 0 -1.035978 -2.420824 -0.041698 12 1 0 -1.053384 2.364349 -0.092545 13 6 0 -1.794172 -0.775904 -1.311221 14 1 0 -1.064204 -0.777077 -2.110749 15 1 0 -2.637344 -1.373376 -1.632632 16 6 0 -2.187808 0.676282 -0.995378 17 1 0 -2.374368 1.264879 -1.882893 18 1 0 -3.108810 0.653830 -0.424700 19 6 0 1.682640 -1.115654 -0.008802 20 6 0 1.600018 1.180431 -0.093942 21 8 0 2.435535 0.061974 -0.012865 22 8 0 2.174029 -2.194390 0.073987 23 8 0 2.013093 2.294720 -0.084672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849562 0.7994047 0.6113924 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6824914691 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700741749 A.U. after 12 cycles Convg = 0.8955D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002489356 0.001211504 -0.001696769 2 6 -0.000000514 0.000709140 0.000433322 3 6 0.001499528 0.000292232 0.001889415 4 6 -0.000407016 -0.001069052 -0.001259039 5 1 0.000790130 -0.000247640 0.000284009 6 1 -0.000650584 -0.001161661 -0.000677995 7 1 0.000195012 0.001059471 -0.001355730 8 1 -0.000686292 0.000125422 0.000962095 9 6 -0.001260615 -0.002408193 -0.002210828 10 6 -0.003966384 -0.001032716 -0.002874043 11 1 0.000576960 -0.002515041 0.001358624 12 1 -0.001562330 0.000957867 -0.002867651 13 6 0.001185979 -0.002489497 0.002080036 14 1 0.002611235 0.004696824 0.000369819 15 1 -0.002518848 -0.000419044 -0.005257410 16 6 -0.000651384 0.000138154 -0.001764942 17 1 0.002064521 -0.004805280 0.003697690 18 1 -0.001547211 0.004341815 0.004220936 19 6 0.001375879 0.001280830 0.002049330 20 6 0.000598829 0.001405703 0.002862074 21 8 0.000117433 0.000211350 0.000378412 22 8 -0.000087375 -0.000131692 -0.000270682 23 8 -0.000166309 -0.000150498 -0.000350671 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257410 RMS 0.001949908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002773041 RMS 0.000945343 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 21 22 23 24 26 27 28 Eigenvalues --- 0.00457 0.00506 0.00623 0.01513 0.01519 Eigenvalues --- 0.02158 0.02364 0.02398 0.03138 0.03257 Eigenvalues --- 0.04583 0.04647 0.04674 0.04769 0.04913 Eigenvalues --- 0.05008 0.05013 0.05666 0.05834 0.06956 Eigenvalues --- 0.07766 0.07768 0.08275 0.08284 0.09000 Eigenvalues --- 0.09027 0.09455 0.09753 0.11162 0.11180 Eigenvalues --- 0.11530 0.12290 0.14563 0.15451 0.21441 Eigenvalues --- 0.22142 0.23110 0.23382 0.23949 0.25056 Eigenvalues --- 0.25591 0.26348 0.27505 0.27894 0.28796 Eigenvalues --- 0.29960 0.33842 0.35204 0.36313 0.36805 Eigenvalues --- 0.36967 0.37119 0.37369 0.37686 0.37780 Eigenvalues --- 0.37826 0.38062 0.38085 0.38310 0.38530 Eigenvalues --- 0.59527 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00623 -0.00421 0.00018 0.00076 0.00347 R6 R7 R8 R9 R10 1 -0.00076 0.00192 0.00303 -0.00169 -0.00075 R11 R12 R13 R14 R15 1 0.00980 -0.00126 0.00041 0.00059 -0.00014 R16 R17 R18 R19 R20 1 -0.00082 -0.00065 -0.00026 -0.00208 -0.00032 R21 R22 R23 R24 R25 1 -0.00002 0.00060 0.00003 -0.00037 0.00012 A1 A2 A3 A4 A5 1 -0.01231 -0.02262 0.03142 -0.00778 0.00673 A6 A7 A8 A9 A10 1 0.00554 -0.03273 0.00932 0.00889 0.00545 A11 A12 A13 A14 A15 1 0.00683 -0.00001 0.03009 0.00401 -0.03939 A16 A17 A18 A19 A20 1 -0.00029 -0.00732 0.01125 -0.00529 0.01633 A21 A22 A23 A24 A25 1 -0.01538 0.03755 -0.03286 0.00158 -0.00505 A26 A27 A28 A29 A30 1 -0.00222 -0.00081 0.00337 -0.00230 0.00052 A31 A32 A33 A34 A35 1 0.00036 0.00914 -0.01798 0.00435 -0.00387 A36 A37 A38 A39 A40 1 0.00728 -0.00507 0.00602 -0.00431 0.00752 A41 A42 A43 A44 A45 1 -0.00068 -0.00465 -0.00015 0.00033 -0.00018 A46 A47 A48 A49 D1 1 0.00051 -0.00052 0.00001 -0.00028 -0.11777 D2 D3 D4 D5 D6 1 -0.10792 -0.11870 -0.14911 -0.13926 -0.15004 D7 D8 D9 D10 D11 1 -0.13614 -0.12629 -0.13707 0.17426 0.22810 D12 D13 D14 D15 D16 1 0.23094 0.21483 0.26867 0.27151 0.20851 D17 D18 D19 D20 D21 1 0.26235 0.26519 -0.00430 0.03870 -0.01068 D22 D23 D24 D25 D26 1 0.03232 -0.00034 0.04266 -0.02915 -0.03968 D27 D28 D29 D30 D31 1 -0.03444 -0.05948 -0.07001 -0.06477 -0.04611 D32 D33 D34 D35 D36 1 -0.05664 -0.05140 -0.13254 -0.17345 -0.17853 D37 D38 D39 D40 D41 1 -0.11121 -0.15212 -0.15721 -0.12272 -0.16362 D42 D43 D44 D45 D46 1 -0.16871 0.01201 0.03282 -0.01423 0.00658 D47 D48 D49 D50 D51 1 -0.02292 -0.00211 -0.03803 -0.02718 -0.02508 D52 D53 D54 D55 D56 1 -0.05322 -0.04236 -0.04027 -0.05430 -0.04345 D57 D58 D59 D60 D61 1 -0.04135 0.03776 0.02264 0.00397 -0.01115 D62 D63 D64 D65 D66 1 -0.03065 -0.03050 0.01013 0.01028 -0.01220 D67 D68 D69 D70 D71 1 -0.01294 0.00803 0.00729 0.07208 0.08172 D72 D73 D74 D75 D76 1 0.07999 0.08295 0.09259 0.09086 0.07551 D77 D78 D79 D80 D81 1 0.08515 0.08342 -0.00136 -0.00071 -0.00490 D82 1 -0.00504 RFO step: Lambda0=5.231358932D-03 Lambda=-8.63795143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.02290438 RMS(Int)= 0.00047492 Iteration 2 RMS(Cart)= 0.00053666 RMS(Int)= 0.00007535 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94996 0.00197 0.00000 0.00196 0.00199 2.95195 R2 2.97429 -0.00060 0.00000 -0.00294 -0.00290 2.97140 R3 2.04430 -0.00014 0.00000 0.00006 0.00006 2.04436 R4 2.04651 -0.00016 0.00000 0.00019 0.00019 2.04671 R5 2.82483 0.00029 0.00000 0.00045 0.00045 2.82528 R6 2.03927 0.00002 0.00000 -0.00017 -0.00017 2.03910 R7 2.96594 0.00049 0.00000 -0.00024 -0.00027 2.96567 R8 2.96385 0.00151 0.00000 0.00045 0.00045 2.96430 R9 2.81996 -0.00004 0.00000 -0.00045 -0.00047 2.81949 R10 2.03940 0.00003 0.00000 -0.00017 -0.00017 2.03923 R11 2.95896 0.00066 0.00000 0.00219 0.00219 2.96115 R12 2.04525 0.00005 0.00000 -0.00041 -0.00041 2.04484 R13 2.04731 -0.00046 0.00000 0.00008 0.00008 2.04739 R14 2.49088 -0.00016 0.00000 0.00016 0.00014 2.49102 R15 2.80384 -0.00001 0.00000 -0.00007 -0.00007 2.80377 R16 2.80389 -0.00007 0.00000 -0.00021 -0.00021 2.80367 R17 2.04588 0.00006 0.00000 -0.00023 -0.00023 2.04566 R18 2.04511 0.00000 0.00000 0.00001 0.00001 2.04513 R19 2.90524 0.00061 0.00000 0.00133 0.00131 2.90654 R20 2.04312 0.00003 0.00000 -0.00003 -0.00003 2.04309 R21 2.04791 -0.00057 0.00000 0.00001 0.00001 2.04792 R22 2.64135 0.00006 0.00000 0.00020 0.00021 2.64155 R23 2.24551 0.00004 0.00000 0.00001 0.00001 2.24552 R24 2.64265 -0.00001 0.00000 -0.00010 -0.00010 2.64255 R25 2.24580 0.00001 0.00000 0.00002 0.00002 2.24582 A1 1.87650 0.00027 0.00000 -0.00229 -0.00273 1.87377 A2 1.93878 -0.00012 0.00000 -0.00815 -0.00806 1.93072 A3 1.90091 0.00028 0.00000 0.01002 0.01016 1.91107 A4 1.93789 -0.00040 0.00000 -0.00313 -0.00306 1.93483 A5 1.91857 0.00012 0.00000 0.00262 0.00273 1.92130 A6 1.89103 -0.00013 0.00000 0.00126 0.00122 1.89225 A7 1.79280 0.00004 0.00000 -0.00796 -0.00803 1.78477 A8 1.98758 -0.00015 0.00000 0.00137 0.00149 1.98907 A9 1.78191 0.00111 0.00000 0.00555 0.00543 1.78735 A10 1.95500 0.00033 0.00000 0.00262 0.00261 1.95761 A11 1.96032 -0.00100 0.00000 -0.00075 -0.00067 1.95965 A12 1.97227 -0.00027 0.00000 -0.00119 -0.00120 1.97106 A13 1.82854 0.00026 0.00000 0.01139 0.01127 1.83980 A14 1.93432 -0.00006 0.00000 0.00192 0.00203 1.93635 A15 1.93731 0.00043 0.00000 -0.01429 -0.01437 1.92293 A16 2.00560 -0.00003 0.00000 -0.00141 -0.00144 2.00416 A17 1.79217 -0.00069 0.00000 -0.00153 -0.00141 1.79076 A18 1.95791 0.00009 0.00000 0.00341 0.00338 1.96129 A19 1.94436 -0.00011 0.00000 -0.00204 -0.00254 1.94181 A20 1.90906 0.00027 0.00000 0.00571 0.00580 1.91487 A21 1.93783 -0.00037 0.00000 -0.00533 -0.00528 1.93255 A22 1.88224 0.00031 0.00000 0.01298 0.01311 1.89535 A23 1.90874 0.00014 0.00000 -0.01092 -0.01084 1.89790 A24 1.87964 -0.00022 0.00000 0.00026 0.00025 1.87989 A25 2.05141 0.00003 0.00000 -0.00246 -0.00254 2.04887 A26 2.30183 0.00010 0.00000 0.00154 0.00159 2.30342 A27 1.90517 0.00006 0.00000 -0.00008 -0.00007 1.90511 A28 1.99801 0.00039 0.00000 0.00247 0.00238 2.00039 A29 2.37057 -0.00036 0.00000 -0.00150 -0.00147 2.36910 A30 1.91021 0.00003 0.00000 0.00004 0.00004 1.91025 A31 1.85709 0.00012 0.00000 0.00201 0.00202 1.85911 A32 1.98553 -0.00036 0.00000 0.00006 0.00012 1.98565 A33 1.86996 0.00042 0.00000 -0.00324 -0.00337 1.86659 A34 1.88114 0.00008 0.00000 0.00122 0.00120 1.88234 A35 1.90221 0.00019 0.00000 -0.00028 -0.00019 1.90202 A36 1.96385 -0.00042 0.00000 0.00033 0.00032 1.96417 A37 1.89767 0.00014 0.00000 0.00025 0.00023 1.89790 A38 1.99590 -0.00039 0.00000 -0.00062 -0.00060 1.99531 A39 1.83654 0.00040 0.00000 -0.00025 -0.00026 1.83628 A40 1.97118 0.00003 0.00000 -0.00002 0.00003 1.97121 A41 1.88201 -0.00004 0.00000 0.00166 0.00162 1.88363 A42 1.87225 -0.00010 0.00000 -0.00091 -0.00091 1.87134 A43 1.83796 -0.00004 0.00000 -0.00003 -0.00004 1.83792 A44 2.30120 0.00001 0.00000 0.00011 0.00011 2.30132 A45 2.14398 0.00003 0.00000 -0.00008 -0.00007 2.14391 A46 1.84045 -0.00007 0.00000 0.00003 0.00002 1.84047 A47 2.29936 0.00001 0.00000 -0.00002 -0.00002 2.29934 A48 2.14335 0.00005 0.00000 -0.00001 0.00000 2.14335 A49 1.93070 0.00001 0.00000 -0.00002 -0.00002 1.93069 D1 -1.08164 0.00040 0.00000 -0.03443 -0.03442 -1.11606 D2 3.08371 0.00005 0.00000 -0.03313 -0.03313 3.05059 D3 0.95203 -0.00028 0.00000 -0.03606 -0.03605 0.91598 D4 1.04191 0.00001 0.00000 -0.04474 -0.04475 0.99715 D5 -1.07593 -0.00034 0.00000 -0.04344 -0.04346 -1.11938 D6 3.07557 -0.00067 0.00000 -0.04636 -0.04638 3.02919 D7 3.12335 -0.00006 0.00000 -0.04179 -0.04176 3.08158 D8 1.00551 -0.00040 0.00000 -0.04049 -0.04047 0.96504 D9 -1.12618 -0.00073 0.00000 -0.04341 -0.04339 -1.16957 D10 0.19386 -0.00019 0.00000 0.05246 0.05244 0.24630 D11 2.27307 0.00029 0.00000 0.07099 0.07094 2.34401 D12 -1.93814 -0.00003 0.00000 0.07165 0.07166 -1.86647 D13 -1.93024 0.00003 0.00000 0.06590 0.06591 -1.86432 D14 0.14897 0.00051 0.00000 0.08442 0.08442 0.23339 D15 2.22095 0.00019 0.00000 0.08508 0.08514 2.30609 D16 2.26072 0.00037 0.00000 0.06461 0.06456 2.32528 D17 -1.94326 0.00085 0.00000 0.08313 0.08307 -1.86019 D18 0.12872 0.00053 0.00000 0.08380 0.08379 0.21251 D19 1.00465 -0.00021 0.00000 -0.00294 -0.00309 1.00157 D20 -1.87048 -0.00124 0.00000 0.00243 0.00233 -1.86815 D21 -3.13860 -0.00019 0.00000 -0.00489 -0.00494 3.13964 D22 0.26945 -0.00122 0.00000 0.00048 0.00047 0.26992 D23 -0.89703 -0.00112 0.00000 -0.00494 -0.00496 -0.90198 D24 2.51103 -0.00215 0.00000 0.00042 0.00046 2.51149 D25 -1.44179 0.00189 0.00000 0.00118 0.00132 -1.44046 D26 2.62051 0.00203 0.00000 0.00148 0.00156 2.62207 D27 0.57060 0.00211 0.00000 0.00309 0.00316 0.57376 D28 0.46679 0.00213 0.00000 -0.00536 -0.00534 0.46145 D29 -1.75410 0.00227 0.00000 -0.00506 -0.00510 -1.75921 D30 2.47917 0.00234 0.00000 -0.00345 -0.00350 2.47567 D31 2.69926 0.00150 0.00000 -0.00341 -0.00334 2.69592 D32 0.47837 0.00164 0.00000 -0.00311 -0.00310 0.47527 D33 -1.57153 0.00171 0.00000 -0.00150 -0.00150 -1.57304 D34 0.83839 -0.00028 0.00000 -0.04238 -0.04242 0.79597 D35 -1.25673 -0.00074 0.00000 -0.05648 -0.05651 -1.31324 D36 2.98710 -0.00073 0.00000 -0.05813 -0.05818 2.92893 D37 3.01127 -0.00019 0.00000 -0.03565 -0.03565 2.97562 D38 0.91615 -0.00065 0.00000 -0.04975 -0.04974 0.86641 D39 -1.12320 -0.00064 0.00000 -0.05141 -0.05141 -1.17461 D40 -1.08402 0.00020 0.00000 -0.04035 -0.04031 -1.12433 D41 3.10405 -0.00026 0.00000 -0.05445 -0.05441 3.04964 D42 1.06470 -0.00025 0.00000 -0.05610 -0.05607 1.00862 D43 -1.06163 0.00035 0.00000 0.00636 0.00652 -1.05511 D44 1.96560 0.00101 0.00000 0.01949 0.01960 1.98520 D45 3.09467 0.00026 0.00000 -0.00331 -0.00324 3.09143 D46 -0.16129 0.00092 0.00000 0.00983 0.00985 -0.15144 D47 0.96387 0.00065 0.00000 -0.00568 -0.00564 0.95823 D48 -2.29208 0.00131 0.00000 0.00745 0.00744 -2.28464 D49 2.67663 0.00142 0.00000 0.00191 0.00182 2.67845 D50 -1.53802 0.00140 0.00000 0.00479 0.00471 -1.53331 D51 0.64383 0.00094 0.00000 0.00281 0.00267 0.64650 D52 0.73086 0.00130 0.00000 -0.00469 -0.00469 0.72617 D53 2.79940 0.00128 0.00000 -0.00182 -0.00180 2.79760 D54 -1.30194 0.00082 0.00000 -0.00380 -0.00383 -1.30578 D55 -1.43194 0.00173 0.00000 -0.00387 -0.00388 -1.43582 D56 0.63660 0.00171 0.00000 -0.00100 -0.00099 0.63561 D57 2.81844 0.00125 0.00000 -0.00297 -0.00303 2.81542 D58 0.10909 -0.00038 0.00000 0.01000 0.01001 0.11910 D59 -2.94807 -0.00084 0.00000 0.00045 0.00048 -2.94759 D60 3.04163 0.00043 0.00000 0.00613 0.00612 3.04775 D61 -0.01553 -0.00002 0.00000 -0.00342 -0.00341 -0.01894 D62 2.91431 0.00094 0.00000 -0.00263 -0.00269 2.91162 D63 -0.21906 0.00088 0.00000 -0.00302 -0.00306 -0.22212 D64 0.02248 -0.00002 0.00000 0.00271 0.00271 0.02519 D65 -3.11089 -0.00008 0.00000 0.00232 0.00234 -3.10855 D66 -3.02841 -0.00060 0.00000 -0.00993 -0.00989 -3.03829 D67 0.10384 -0.00061 0.00000 -0.00994 -0.00990 0.09394 D68 0.00282 0.00006 0.00000 0.00286 0.00285 0.00566 D69 3.13506 0.00004 0.00000 0.00286 0.00284 3.13790 D70 0.55265 -0.00180 0.00000 0.00898 0.00894 0.56159 D71 2.78757 -0.00219 0.00000 0.00835 0.00835 2.79592 D72 -1.43006 -0.00232 0.00000 0.00830 0.00830 -1.42175 D73 -1.45012 -0.00226 0.00000 0.00846 0.00842 -1.44169 D74 0.78480 -0.00265 0.00000 0.00782 0.00784 0.79264 D75 2.85036 -0.00277 0.00000 0.00778 0.00779 2.85815 D76 2.74754 -0.00223 0.00000 0.00691 0.00685 2.75439 D77 -1.30072 -0.00262 0.00000 0.00627 0.00626 -1.29446 D78 0.76483 -0.00274 0.00000 0.00623 0.00621 0.77105 D79 0.01196 -0.00007 0.00000 -0.00108 -0.00106 0.01090 D80 -3.12134 -0.00006 0.00000 -0.00108 -0.00106 -3.12240 D81 -0.02070 0.00006 0.00000 -0.00084 -0.00085 -0.02156 D82 3.11359 0.00011 0.00000 -0.00049 -0.00052 3.11307 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.121150 0.001800 NO RMS Displacement 0.022915 0.001200 NO Predicted change in Energy=-1.406899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037824 -0.155517 0.119949 2 6 0 0.042076 0.048772 1.666577 3 6 0 2.483782 0.059647 0.682803 4 6 0 1.407250 0.068224 -0.458090 5 1 0 -0.397256 -1.148433 -0.115163 6 1 0 -0.724267 0.566443 -0.305037 7 1 0 1.644510 -0.718340 -1.162314 8 1 0 1.467091 1.012400 -0.986081 9 6 0 0.946298 -1.064938 2.087614 10 6 0 2.144197 -1.113659 1.539621 11 1 0 3.481438 0.046924 0.271703 12 1 0 -0.914440 0.006752 2.164217 13 6 0 2.253524 1.269011 1.652245 14 1 0 2.658341 0.975314 2.612299 15 1 0 2.755736 2.176801 1.344134 16 6 0 0.732372 1.453101 1.785993 17 1 0 0.451551 2.013887 2.666651 18 1 0 0.387287 2.013683 0.925121 19 6 0 2.784572 -2.411444 1.866515 20 6 0 0.685196 -2.339278 2.801208 21 8 0 1.846957 -3.100885 2.640811 22 8 0 3.843576 -2.867632 1.579456 23 8 0 -0.264084 -2.731080 3.399323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562106 0.000000 3 C 2.592604 2.632463 0.000000 4 C 1.572396 2.525528 1.568640 0.000000 5 H 1.081828 2.191098 3.224374 2.203201 0.000000 6 H 1.083071 2.177734 3.394738 2.194313 1.756071 7 H 2.188885 3.340491 2.171197 1.082084 2.334591 8 H 2.202749 3.161620 2.174069 1.083432 2.983872 9 C 2.380598 1.495072 2.366863 2.824383 2.581537 10 C 2.773936 2.405469 1.492012 2.435321 3.032904 11 H 3.528344 3.711453 1.079112 2.198933 4.077108 12 H 2.230205 1.079043 3.707465 3.502929 2.607202 13 C 3.102818 2.525804 1.566971 2.571299 3.999300 14 H 3.841860 2.932186 2.142865 3.437343 4.613678 15 H 3.839572 3.463586 2.234650 3.084238 4.809167 16 C 2.440605 1.569365 2.495231 2.721995 3.414445 17 H 3.381049 2.242653 3.447415 3.803022 4.296421 18 H 2.352540 2.128333 2.876155 2.595844 3.420040 19 C 4.013180 3.689705 2.756435 3.667364 3.955537 20 C 3.532806 2.720988 3.671157 4.115878 3.330921 21 O 4.310724 3.758599 3.772042 4.454187 4.055115 22 O 4.954895 4.792119 3.349923 4.325104 4.879758 23 O 4.176004 3.289943 4.766383 5.050653 3.856698 6 7 8 9 10 6 H 0.000000 7 H 2.827843 0.000000 8 H 2.337680 1.748713 0.000000 9 C 3.343197 3.342104 3.746220 0.000000 10 C 3.801788 2.776044 3.370130 1.318193 0.000000 11 H 4.276737 2.452822 2.563544 3.310695 2.177793 12 H 2.539022 4.259083 4.075217 2.148658 3.316730 13 C 3.632050 3.498885 2.764976 2.710295 2.387834 14 H 4.485539 4.259579 3.790619 2.714593 2.403911 15 H 4.174139 3.987348 2.906259 3.786251 3.352510 16 C 2.698215 3.773548 2.901452 2.545046 2.939763 17 H 3.508357 4.852751 3.921320 3.171627 3.730522 18 H 2.200760 3.660866 2.412724 3.337931 3.639314 19 C 5.088752 3.652416 4.647125 2.289370 1.483639 20 C 4.480910 4.388306 5.117486 1.483689 2.285263 21 O 5.360831 4.492356 5.497069 2.293969 2.291296 22 O 6.017422 4.119787 5.223439 3.449949 2.442518 23 O 4.980734 5.338763 6.020165 2.441646 3.445919 11 12 13 14 15 11 H 0.000000 12 H 4.786122 0.000000 13 C 2.215212 3.448392 0.000000 14 H 2.649110 3.728760 1.082515 0.000000 15 H 2.492615 4.341870 1.082235 1.749656 0.000000 16 C 3.439153 2.224178 1.538077 2.149516 2.193851 17 H 4.334159 2.479307 2.197946 2.439572 2.661740 18 H 3.724092 2.693997 2.136840 3.013713 2.410753 19 C 3.012079 4.429332 3.724737 3.470195 4.617976 20 C 4.462211 2.910060 4.098721 3.862060 5.177371 21 O 4.265313 4.184479 4.498727 4.156267 5.510101 22 O 3.214964 5.589520 4.432310 4.152081 5.165759 23 O 5.615002 3.073138 5.038984 4.785116 6.118040 16 17 18 19 20 16 C 0.000000 17 H 1.081157 0.000000 18 H 1.083714 1.742715 0.000000 19 C 4.376381 5.066237 5.120053 0.000000 20 C 3.926197 4.361507 4.749391 2.299182 0.000000 21 O 4.765690 5.301766 5.588652 1.397850 1.398378 22 O 5.328318 6.042934 6.016753 1.188276 3.427419 23 O 4.593814 4.854241 5.390616 3.427239 1.188437 21 22 23 21 O 0.000000 22 O 2.273185 0.000000 23 O 2.273453 4.494822 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 -1.582832 0.769296 1.371634 2 6 0 -1.111914 1.293008 -0.022689 3 6 0 -1.068585 -1.338986 -0.046919 4 6 0 -1.749158 -0.789951 1.255392 5 1 0 -0.862315 1.023777 2.137433 6 1 0 -2.530663 1.226313 1.628137 7 1 0 -1.293960 -1.270417 2.111460 8 1 0 -2.797316 -1.063852 1.242409 9 6 0 0.224403 0.639512 -0.172485 10 6 0 0.266885 -0.676319 -0.106022 11 1 0 -1.039350 -2.417688 -0.041509 12 1 0 -1.048923 2.368192 -0.088601 13 6 0 -1.789929 -0.768215 -1.315493 14 1 0 -1.056037 -0.764300 -2.111247 15 1 0 -2.631822 -1.363873 -1.643581 16 6 0 -2.184698 0.682714 -0.992010 17 1 0 -2.374052 1.275108 -1.876383 18 1 0 -3.104344 0.658349 -0.419215 19 6 0 1.678863 -1.120533 -0.005142 20 6 0 1.605598 1.175745 -0.094460 21 8 0 2.436614 0.054094 -0.012158 22 8 0 2.166081 -2.201129 0.078104 23 8 0 2.023178 2.288380 -0.087164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865935 0.7990763 0.6111731 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7757996830 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700884482 A.U. after 12 cycles Convg = 0.7254D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002471656 0.000779344 -0.001437820 2 6 0.000198639 0.000569171 0.000388039 3 6 0.001238440 0.000466072 0.001887717 4 6 -0.000248226 -0.000564248 -0.001188081 5 1 0.000212372 0.000099876 -0.000190610 6 1 -0.000248718 -0.000589796 -0.000233264 7 1 0.000196047 0.000546823 -0.000621210 8 1 -0.000549710 -0.000313401 0.000217160 9 6 -0.001169109 -0.002327002 -0.002357395 10 6 -0.003686664 -0.001075483 -0.002831368 11 1 0.000568774 -0.002164516 0.001383894 12 1 -0.001529742 0.000638116 -0.002853228 13 6 0.000970540 -0.002706196 0.002126959 14 1 0.002668948 0.004697709 0.000385032 15 1 -0.002507044 -0.000404634 -0.005288866 16 6 -0.000876034 0.000199058 -0.001862272 17 1 0.002042858 -0.004825165 0.003760694 18 1 -0.001543037 0.004403045 0.004139193 19 6 0.001305302 0.001221479 0.001957069 20 6 0.000616178 0.001420143 0.002857269 21 8 0.000118638 0.000206099 0.000366247 22 8 -0.000081932 -0.000125843 -0.000258493 23 8 -0.000168175 -0.000150652 -0.000346664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005288866 RMS 0.001905021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002779290 RMS 0.000925929 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 20 21 22 23 24 26 27 28 29 Eigenvalues --- 0.00458 0.00515 0.00635 0.01514 0.01519 Eigenvalues --- 0.02155 0.02363 0.02399 0.03138 0.03280 Eigenvalues --- 0.04583 0.04653 0.04675 0.04774 0.04911 Eigenvalues --- 0.05010 0.05021 0.05666 0.05835 0.06956 Eigenvalues --- 0.07765 0.07770 0.08275 0.08285 0.09001 Eigenvalues --- 0.09021 0.09456 0.09753 0.11164 0.11186 Eigenvalues --- 0.11548 0.12300 0.14571 0.15466 0.21465 Eigenvalues --- 0.22133 0.23109 0.23389 0.23937 0.24966 Eigenvalues --- 0.25594 0.26347 0.27502 0.27849 0.28730 Eigenvalues --- 0.29954 0.33837 0.35201 0.36316 0.36805 Eigenvalues --- 0.36967 0.37120 0.37369 0.37685 0.37782 Eigenvalues --- 0.37825 0.38062 0.38085 0.38310 0.38531 Eigenvalues --- 0.59513 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00657 -0.00406 0.00021 0.00082 0.00310 R6 R7 R8 R9 R10 1 -0.00073 0.00067 0.00240 -0.00237 -0.00069 R11 R12 R13 R14 R15 1 0.00864 -0.00134 0.00044 0.00017 -0.00001 R16 R17 R18 R19 R20 1 -0.00085 -0.00059 -0.00021 -0.00083 -0.00028 R21 R22 R23 R24 R25 1 0.00003 0.00063 0.00004 -0.00045 0.00012 A1 A2 A3 A4 A5 1 -0.01430 -0.02298 0.03246 -0.00739 0.00760 A6 A7 A8 A9 A10 1 0.00517 -0.03290 0.00924 0.00938 0.00581 A11 A12 A13 A14 A15 1 0.00715 -0.00090 0.03099 0.00559 -0.04205 A16 A17 A18 A19 A20 1 -0.00186 -0.00493 0.01040 -0.00981 0.01799 A21 A22 A23 A24 A25 1 -0.01561 0.04028 -0.03366 0.00192 -0.00630 A26 A27 A28 A29 A30 1 -0.00238 -0.00088 0.00352 -0.00330 0.00065 A31 A32 A33 A34 A35 1 0.00126 0.00751 -0.01714 0.00481 -0.00234 A36 A37 A38 A39 A40 1 0.00541 -0.00512 0.00476 -0.00332 0.00674 A41 A42 A43 A44 A45 1 0.00042 -0.00435 -0.00019 0.00030 -0.00012 A46 A47 A48 A49 D1 1 0.00053 -0.00060 0.00007 -0.00037 -0.11798 D2 D3 D4 D5 D6 1 -0.10843 -0.11857 -0.14959 -0.14004 -0.15018 D7 D8 D9 D10 D11 1 -0.13692 -0.12736 -0.13750 0.17491 0.23081 D12 D13 D14 D15 D16 1 0.23486 0.21643 0.27233 0.27638 0.20977 D17 D18 D19 D20 D21 1 0.26568 0.26973 -0.00598 0.04379 -0.01235 D22 D23 D24 D25 D26 1 0.03741 -0.00262 0.04714 -0.02260 -0.03106 D27 D28 D29 D30 D31 1 -0.02616 -0.05277 -0.06123 -0.05633 -0.03938 D32 D33 D34 D35 D36 1 -0.04784 -0.04294 -0.13420 -0.17676 -0.18275 D37 D38 D39 D40 D41 1 -0.11269 -0.15525 -0.16125 -0.12581 -0.16837 D42 D43 D44 D45 D46 1 -0.17436 0.01365 0.02648 -0.01467 -0.00185 D47 D48 D49 D50 D51 1 -0.02308 -0.01026 -0.02898 -0.01785 -0.01864 D52 D53 D54 D55 D56 1 -0.04540 -0.03426 -0.03505 -0.04564 -0.03450 D57 D58 D59 D60 D61 1 -0.03529 0.03720 0.02801 -0.00179 -0.01099 D62 D63 D64 D65 D66 1 -0.03689 -0.03616 0.01045 0.01118 -0.00503 D67 D68 D69 D70 D71 1 -0.00595 0.00746 0.00655 0.06429 0.07162 D72 D73 D74 D75 D76 1 0.07052 0.07287 0.08020 0.07910 0.06500 D77 D78 D79 D80 D81 1 0.07233 0.07124 -0.00059 0.00022 -0.00559 D82 1 -0.00624 RFO step: Lambda0=5.877197976D-03 Lambda=-8.24298573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.133 Iteration 1 RMS(Cart)= 0.02256901 RMS(Int)= 0.00047436 Iteration 2 RMS(Cart)= 0.00053400 RMS(Int)= 0.00007492 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95195 0.00176 0.00000 0.00202 0.00205 2.95401 R2 2.97140 -0.00052 0.00000 -0.00322 -0.00317 2.96823 R3 2.04436 -0.00012 0.00000 0.00007 0.00007 2.04443 R4 2.04671 -0.00014 0.00000 0.00019 0.00019 2.04689 R5 2.82528 0.00026 0.00000 0.00017 0.00017 2.82544 R6 2.03910 0.00002 0.00000 -0.00014 -0.00014 2.03895 R7 2.96567 0.00043 0.00000 -0.00077 -0.00080 2.96487 R8 2.96430 0.00133 0.00000 0.00008 0.00007 2.96437 R9 2.81949 -0.00006 0.00000 -0.00068 -0.00070 2.81880 R10 2.03923 0.00002 0.00000 -0.00013 -0.00013 2.03909 R11 2.96115 0.00054 0.00000 0.00145 0.00146 2.96260 R12 2.04484 0.00005 0.00000 -0.00043 -0.00043 2.04442 R13 2.04739 -0.00041 0.00000 0.00009 0.00009 2.04748 R14 2.49102 -0.00019 0.00000 -0.00003 -0.00006 2.49097 R15 2.80377 -0.00001 0.00000 -0.00002 -0.00002 2.80374 R16 2.80367 -0.00007 0.00000 -0.00023 -0.00023 2.80345 R17 2.04566 0.00007 0.00000 -0.00018 -0.00018 2.04547 R18 2.04513 0.00000 0.00000 0.00006 0.00006 2.04519 R19 2.90654 0.00058 0.00000 0.00225 0.00224 2.90878 R20 2.04309 0.00003 0.00000 0.00000 0.00000 2.04309 R21 2.04792 -0.00052 0.00000 0.00002 0.00002 2.04794 R22 2.64155 0.00005 0.00000 0.00020 0.00021 2.64176 R23 2.24552 0.00004 0.00000 0.00001 0.00001 2.24553 R24 2.64255 -0.00001 0.00000 -0.00011 -0.00011 2.64245 R25 2.24582 0.00001 0.00000 0.00001 0.00001 2.24583 A1 1.87377 0.00028 0.00000 -0.00242 -0.00284 1.87093 A2 1.93072 -0.00010 0.00000 -0.00841 -0.00833 1.92239 A3 1.91107 0.00021 0.00000 0.01017 0.01030 1.92137 A4 1.93483 -0.00035 0.00000 -0.00312 -0.00305 1.93178 A5 1.92130 0.00010 0.00000 0.00296 0.00305 1.92436 A6 1.89225 -0.00013 0.00000 0.00102 0.00098 1.89324 A7 1.78477 0.00010 0.00000 -0.00722 -0.00730 1.77747 A8 1.98907 -0.00016 0.00000 0.00085 0.00097 1.99004 A9 1.78735 0.00101 0.00000 0.00645 0.00633 1.79367 A10 1.95761 0.00030 0.00000 0.00288 0.00286 1.96047 A11 1.95965 -0.00093 0.00000 -0.00155 -0.00146 1.95820 A12 1.97106 -0.00025 0.00000 -0.00165 -0.00166 1.96941 A13 1.83980 0.00022 0.00000 0.01210 0.01199 1.85179 A14 1.93635 -0.00006 0.00000 0.00261 0.00271 1.93906 A15 1.92293 0.00043 0.00000 -0.01533 -0.01542 1.90751 A16 2.00416 -0.00004 0.00000 -0.00222 -0.00227 2.00188 A17 1.79076 -0.00061 0.00000 -0.00074 -0.00060 1.79016 A18 1.96129 0.00006 0.00000 0.00302 0.00299 1.96428 A19 1.94181 -0.00011 0.00000 -0.00348 -0.00398 1.93783 A20 1.91487 0.00023 0.00000 0.00618 0.00629 1.92115 A21 1.93255 -0.00031 0.00000 -0.00541 -0.00538 1.92717 A22 1.89535 0.00024 0.00000 0.01384 0.01399 1.90934 A23 1.89790 0.00016 0.00000 -0.01106 -0.01100 1.88690 A24 1.87989 -0.00020 0.00000 0.00031 0.00030 1.88020 A25 2.04887 0.00004 0.00000 -0.00302 -0.00310 2.04577 A26 2.30342 0.00011 0.00000 0.00226 0.00231 2.30573 A27 1.90511 0.00006 0.00000 -0.00006 -0.00004 1.90506 A28 2.00039 0.00036 0.00000 0.00290 0.00281 2.00320 A29 2.36910 -0.00036 0.00000 -0.00210 -0.00206 2.36704 A30 1.91025 0.00004 0.00000 0.00007 0.00007 1.91032 A31 1.85911 0.00010 0.00000 0.00262 0.00263 1.86174 A32 1.98565 -0.00036 0.00000 -0.00114 -0.00108 1.98457 A33 1.86659 0.00045 0.00000 -0.00225 -0.00238 1.86422 A34 1.88234 0.00009 0.00000 0.00144 0.00142 1.88376 A35 1.90202 0.00019 0.00000 0.00045 0.00054 1.90255 A36 1.96417 -0.00042 0.00000 -0.00086 -0.00088 1.96329 A37 1.89790 0.00012 0.00000 0.00076 0.00075 1.89864 A38 1.99531 -0.00038 0.00000 -0.00172 -0.00170 1.99361 A39 1.83628 0.00040 0.00000 0.00052 0.00049 1.83677 A40 1.97121 0.00002 0.00000 -0.00089 -0.00085 1.97035 A41 1.88363 -0.00002 0.00000 0.00232 0.00227 1.88591 A42 1.87134 -0.00008 0.00000 -0.00065 -0.00064 1.87070 A43 1.83792 -0.00004 0.00000 -0.00005 -0.00005 1.83787 A44 2.30132 0.00001 0.00000 0.00010 0.00010 2.30141 A45 2.14391 0.00003 0.00000 -0.00005 -0.00004 2.14386 A46 1.84047 -0.00006 0.00000 0.00000 -0.00001 1.84046 A47 2.29934 0.00001 0.00000 0.00000 0.00001 2.29935 A48 2.14335 0.00005 0.00000 0.00000 0.00001 2.14335 A49 1.93069 0.00000 0.00000 -0.00003 -0.00003 1.93066 D1 -1.11606 0.00054 0.00000 -0.03339 -0.03340 -1.14946 D2 3.05059 0.00019 0.00000 -0.03262 -0.03262 3.01797 D3 0.91598 -0.00009 0.00000 -0.03535 -0.03536 0.88062 D4 0.99715 0.00022 0.00000 -0.04370 -0.04372 0.95344 D5 -1.11938 -0.00012 0.00000 -0.04292 -0.04294 -1.16232 D6 3.02919 -0.00040 0.00000 -0.04566 -0.04567 2.98352 D7 3.08158 0.00013 0.00000 -0.04122 -0.04120 3.04038 D8 0.96504 -0.00021 0.00000 -0.04044 -0.04042 0.92462 D9 -1.16957 -0.00049 0.00000 -0.04318 -0.04316 -1.21272 D10 0.24630 -0.00042 0.00000 0.05144 0.05141 0.29771 D11 2.34401 -0.00004 0.00000 0.07058 0.07054 2.41455 D12 -1.86647 -0.00033 0.00000 0.07151 0.07152 -1.79495 D13 -1.86432 -0.00027 0.00000 0.06510 0.06511 -1.79921 D14 0.23339 0.00011 0.00000 0.08424 0.08424 0.31763 D15 2.30609 -0.00018 0.00000 0.08517 0.08523 2.39132 D16 2.32528 0.00005 0.00000 0.06391 0.06386 2.38914 D17 -1.86019 0.00043 0.00000 0.08305 0.08299 -1.77720 D18 0.21251 0.00014 0.00000 0.08398 0.08398 0.29648 D19 1.00157 -0.00019 0.00000 -0.00379 -0.00394 0.99763 D20 -1.86815 -0.00125 0.00000 0.00061 0.00051 -1.86764 D21 3.13964 -0.00017 0.00000 -0.00578 -0.00584 3.13380 D22 0.26992 -0.00123 0.00000 -0.00138 -0.00139 0.26853 D23 -0.90198 -0.00105 0.00000 -0.00691 -0.00693 -0.90891 D24 2.51149 -0.00211 0.00000 -0.00251 -0.00248 2.50901 D25 -1.44046 0.00182 0.00000 0.00596 0.00609 -1.43437 D26 2.62207 0.00200 0.00000 0.00785 0.00793 2.63000 D27 0.57376 0.00205 0.00000 0.00924 0.00932 0.58308 D28 0.46145 0.00210 0.00000 0.00040 0.00042 0.46186 D29 -1.75921 0.00227 0.00000 0.00230 0.00225 -1.75695 D30 2.47567 0.00233 0.00000 0.00368 0.00364 2.47931 D31 2.69592 0.00150 0.00000 0.00164 0.00170 2.69763 D32 0.47527 0.00167 0.00000 0.00354 0.00354 0.47881 D33 -1.57304 0.00173 0.00000 0.00492 0.00492 -1.56811 D34 0.79597 -0.00009 0.00000 -0.04265 -0.04269 0.75329 D35 -1.31324 -0.00046 0.00000 -0.05721 -0.05724 -1.37048 D36 2.92893 -0.00044 0.00000 -0.05913 -0.05916 2.86976 D37 2.97562 -0.00003 0.00000 -0.03584 -0.03582 2.93980 D38 0.86641 -0.00040 0.00000 -0.05039 -0.05037 0.81604 D39 -1.17461 -0.00038 0.00000 -0.05231 -0.05230 -1.22691 D40 -1.12433 0.00032 0.00000 -0.04120 -0.04117 -1.16550 D41 3.04964 -0.00005 0.00000 -0.05576 -0.05572 2.99392 D42 1.00862 -0.00003 0.00000 -0.05768 -0.05764 0.95098 D43 -1.05511 0.00031 0.00000 0.00761 0.00777 -1.04734 D44 1.98520 0.00094 0.00000 0.02055 0.02066 2.00586 D45 3.09143 0.00026 0.00000 -0.00306 -0.00298 3.08845 D46 -0.15144 0.00088 0.00000 0.00988 0.00990 -0.14154 D47 0.95823 0.00063 0.00000 -0.00504 -0.00500 0.95323 D48 -2.28464 0.00125 0.00000 0.00790 0.00789 -2.27675 D49 2.67845 0.00145 0.00000 0.00816 0.00806 2.68651 D50 -1.53331 0.00141 0.00000 0.01102 0.01094 -1.52237 D51 0.64650 0.00097 0.00000 0.00745 0.00731 0.65381 D52 0.72617 0.00133 0.00000 0.00074 0.00075 0.72692 D53 2.79760 0.00129 0.00000 0.00361 0.00363 2.80123 D54 -1.30578 0.00085 0.00000 0.00004 0.00000 -1.30578 D55 -1.43582 0.00174 0.00000 0.00227 0.00226 -1.43356 D56 0.63561 0.00170 0.00000 0.00513 0.00514 0.64075 D57 2.81542 0.00126 0.00000 0.00156 0.00151 2.81693 D58 0.11910 -0.00042 0.00000 0.00912 0.00913 0.12823 D59 -2.94759 -0.00085 0.00000 -0.00027 -0.00024 -2.94783 D60 3.04775 0.00042 0.00000 0.00615 0.00614 3.05389 D61 -0.01894 -0.00001 0.00000 -0.00324 -0.00323 -0.02217 D62 2.91162 0.00096 0.00000 -0.00197 -0.00203 2.90959 D63 -0.22212 0.00089 0.00000 -0.00232 -0.00237 -0.22449 D64 0.02519 -0.00003 0.00000 0.00255 0.00255 0.02774 D65 -3.10855 -0.00010 0.00000 0.00219 0.00221 -3.10634 D66 -3.03829 -0.00057 0.00000 -0.00986 -0.00981 -3.04811 D67 0.09394 -0.00058 0.00000 -0.00980 -0.00976 0.08418 D68 0.00566 0.00005 0.00000 0.00273 0.00272 0.00838 D69 3.13790 0.00003 0.00000 0.00279 0.00277 3.14067 D70 0.56159 -0.00182 0.00000 0.00290 0.00286 0.56444 D71 2.79592 -0.00222 0.00000 0.00055 0.00055 2.79647 D72 -1.42175 -0.00233 0.00000 0.00073 0.00073 -1.42102 D73 -1.44169 -0.00227 0.00000 0.00080 0.00076 -1.44094 D74 0.79264 -0.00267 0.00000 -0.00156 -0.00155 0.79109 D75 2.85815 -0.00278 0.00000 -0.00137 -0.00137 2.85678 D76 2.75439 -0.00224 0.00000 -0.00077 -0.00083 2.75356 D77 -1.29446 -0.00264 0.00000 -0.00312 -0.00313 -1.29760 D78 0.77105 -0.00275 0.00000 -0.00294 -0.00295 0.76810 D79 0.01090 -0.00007 0.00000 -0.00106 -0.00104 0.00986 D80 -3.12240 -0.00006 0.00000 -0.00111 -0.00109 -3.12349 D81 -0.02156 0.00006 0.00000 -0.00076 -0.00077 -0.02233 D82 3.11307 0.00012 0.00000 -0.00045 -0.00048 3.11259 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.126008 0.001800 NO RMS Displacement 0.022580 0.001200 NO Predicted change in Energy=-1.026332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032737 -0.172037 0.118278 2 6 0 0.041882 0.050295 1.663779 3 6 0 2.483595 0.050865 0.679220 4 6 0 1.404430 0.090530 -0.458578 5 1 0 -0.352403 -1.182771 -0.097738 6 1 0 -0.744991 0.514804 -0.322404 7 1 0 1.645045 -0.651659 -1.208029 8 1 0 1.449692 1.064084 -0.931936 9 6 0 0.942629 -1.064027 2.090920 10 6 0 2.137481 -1.119350 1.537007 11 1 0 3.480983 0.029195 0.268032 12 1 0 -0.915995 0.015888 2.159219 13 6 0 2.259190 1.262532 1.648406 14 1 0 2.662032 0.970081 2.609561 15 1 0 2.763786 2.167968 1.337164 16 6 0 0.737251 1.451971 1.779329 17 1 0 0.457612 2.014739 2.659097 18 1 0 0.393231 2.012494 0.917980 19 6 0 2.776882 -2.415922 1.870017 20 6 0 0.680865 -2.334281 2.811496 21 8 0 1.840426 -3.099185 2.651361 22 8 0 3.834375 -2.875508 1.582782 23 8 0 -0.267374 -2.720951 3.414594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563193 0.000000 3 C 2.587714 2.632739 0.000000 4 C 1.570717 2.522411 1.568679 0.000000 5 H 1.081865 2.186059 3.188793 2.199537 0.000000 6 H 1.083170 2.186289 3.412075 2.195123 1.756804 7 H 2.191821 3.363058 2.181379 1.081859 2.346194 8 H 2.197394 3.122089 2.165963 1.083478 2.998632 9 C 2.374510 1.495161 2.368640 2.836583 2.545865 10 C 2.760442 2.403263 1.491642 2.446126 2.979251 11 H 3.522662 3.711599 1.079041 2.200863 4.037015 12 H 2.231793 1.078968 3.707941 3.498972 2.616920 13 C 3.106801 2.527096 1.567742 2.558043 3.981073 14 H 3.843528 2.933547 2.145463 3.430547 4.588143 15 H 3.844717 3.464098 2.234619 3.064031 4.795521 16 C 2.447320 1.568944 2.494604 2.703123 3.413589 17 H 3.387948 2.241100 3.446929 3.784038 4.298875 18 H 2.364984 2.128353 2.876563 2.571261 3.434730 19 C 3.999696 3.688494 2.754824 3.686229 3.896812 20 C 3.526748 2.722454 3.672241 4.134809 3.295035 21 O 4.300400 3.758896 3.771714 4.476170 4.004833 22 O 4.940454 4.790604 3.347341 4.343866 4.818570 23 O 4.173454 3.292537 4.767920 5.069598 3.835323 6 7 8 9 10 6 H 0.000000 7 H 2.803077 0.000000 8 H 2.343048 1.748762 0.000000 9 C 3.341392 3.398014 3.731438 0.000000 10 C 3.799541 2.827800 3.366916 1.318162 0.000000 11 H 4.294565 2.452139 2.576250 3.310784 2.175879 12 H 2.537048 4.282862 4.031182 2.150666 3.316569 13 C 3.669918 3.492925 2.711611 2.709618 2.387590 14 H 4.517909 4.270632 3.744437 2.713472 2.406501 15 H 4.218843 3.959784 2.845034 3.785571 3.352410 16 C 2.737262 3.764792 2.830015 2.543524 2.937866 17 H 3.547592 4.845033 3.844930 3.168101 3.728748 18 H 2.253260 3.631070 2.331905 3.338054 3.637863 19 C 5.079316 3.723983 4.660775 2.289302 1.483519 20 C 4.468968 4.462897 5.114027 1.483676 2.285194 21 O 5.346829 4.574216 5.506860 2.293906 2.291239 22 O 6.007874 4.186562 5.246991 3.449908 2.442465 23 O 4.966224 5.413683 6.013912 2.441643 3.445836 11 12 13 14 15 11 H 0.000000 12 H 4.786458 0.000000 13 C 2.217956 3.449182 0.000000 14 H 2.653056 3.730358 1.082418 0.000000 15 H 2.496350 4.341430 1.082267 1.750508 0.000000 16 C 3.440403 2.222583 1.539262 2.150880 2.194312 17 H 4.335937 2.476304 2.198408 2.439925 2.662598 18 H 3.726946 2.690944 2.139572 3.015879 2.412348 19 C 3.006778 4.431104 3.721309 3.467728 4.614775 20 C 4.460481 2.915256 4.096456 3.858058 5.175177 21 O 4.261273 4.188525 4.495093 4.151592 5.506597 22 O 3.207920 5.590927 4.428193 4.149364 5.161699 23 O 5.613763 3.080092 5.036972 4.780504 6.115977 16 17 18 19 20 16 C 0.000000 17 H 1.081156 0.000000 18 H 1.083724 1.742308 0.000000 19 C 4.373662 5.062847 5.118500 0.000000 20 C 3.924825 4.357412 4.750009 2.299204 0.000000 21 O 4.763450 5.297589 5.588224 1.397962 1.398322 22 O 5.325212 6.039495 6.014649 1.188282 3.427433 23 O 4.593108 4.850066 5.392122 3.427281 1.188443 21 22 23 21 O 0.000000 22 O 2.273263 0.000000 23 O 2.273413 4.494860 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 -1.567418 0.767348 1.377736 2 6 0 -1.106593 1.296996 -0.018933 3 6 0 -1.071868 -1.335367 -0.046794 4 6 0 -1.779303 -0.782878 1.239693 5 1 0 -0.816287 0.985284 2.125224 6 1 0 -2.492913 1.247733 1.670904 7 1 0 -1.387493 -1.290271 2.111160 8 1 0 -2.835230 -1.015306 1.169557 9 6 0 0.228220 0.640703 -0.170794 10 6 0 0.264604 -0.675045 -0.099841 11 1 0 -1.041949 -2.413976 -0.040787 12 1 0 -1.044206 2.372303 -0.082150 13 6 0 -1.786906 -0.760957 -1.318245 14 1 0 -1.051774 -0.756961 -2.112721 15 1 0 -2.630591 -1.353255 -1.647913 16 6 0 -2.179004 0.691042 -0.990705 17 1 0 -2.363837 1.286271 -1.874129 18 1 0 -3.100354 0.669674 -0.420517 19 6 0 1.674600 -1.125741 -0.001792 20 6 0 1.611884 1.170739 -0.094427 21 8 0 2.437823 0.045451 -0.011635 22 8 0 2.157055 -2.208492 0.081294 23 8 0 2.034539 2.281473 -0.088910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883320 0.7987079 0.6109039 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8780122814 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700976647 A.U. after 12 cycles Convg = 0.6886D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002534564 0.000468659 -0.001416762 2 6 0.000262892 0.000441802 0.000405692 3 6 0.001217184 0.000739072 0.001753302 4 6 -0.000349230 -0.000183907 -0.000994569 5 1 -0.000353487 0.000398725 -0.000743858 6 1 0.000130971 -0.000001098 0.000169156 7 1 0.000184625 -0.000069987 0.000057323 8 1 -0.000444780 -0.000765902 -0.000663206 9 6 -0.001094938 -0.002250115 -0.002425992 10 6 -0.003308532 -0.001117389 -0.002712271 11 1 0.000554887 -0.001776613 0.001372723 12 1 -0.001473197 0.000315709 -0.002795874 13 6 0.000756647 -0.002825575 0.002232185 14 1 0.002642266 0.004646477 0.000373345 15 1 -0.002438828 -0.000421160 -0.005205310 16 6 -0.001057706 0.000269163 -0.001767533 17 1 0.002020597 -0.004781583 0.003732827 18 1 -0.001511702 0.004370814 0.004145773 19 6 0.001240399 0.001174876 0.001870215 20 6 0.000612508 0.001439479 0.002849459 21 8 0.000121417 0.000202993 0.000351454 22 8 -0.000080569 -0.000123661 -0.000247155 23 8 -0.000165988 -0.000150781 -0.000340923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205310 RMS 0.001869919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002760327 RMS 0.000928272 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 19 20 21 23 24 25 26 27 28 29 30 Eigenvalues --- 0.00497 0.00569 0.00629 0.01514 0.01519 Eigenvalues --- 0.02162 0.02364 0.02399 0.03138 0.03278 Eigenvalues --- 0.04584 0.04653 0.04675 0.04775 0.04918 Eigenvalues --- 0.05011 0.05019 0.05665 0.05835 0.06956 Eigenvalues --- 0.07763 0.07769 0.08275 0.08285 0.09000 Eigenvalues --- 0.09019 0.09459 0.09752 0.11169 0.11193 Eigenvalues --- 0.11548 0.12302 0.14574 0.15474 0.21476 Eigenvalues --- 0.22125 0.23107 0.23387 0.23931 0.24858 Eigenvalues --- 0.25591 0.26338 0.27494 0.27831 0.28663 Eigenvalues --- 0.29950 0.33837 0.35197 0.36320 0.36806 Eigenvalues --- 0.36967 0.37120 0.37370 0.37682 0.37783 Eigenvalues --- 0.37823 0.38062 0.38084 0.38309 0.38531 Eigenvalues --- 0.59484 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00667 -0.01287 0.00026 0.00050 -0.00051 R6 R7 R8 R9 R10 1 -0.00041 -0.00267 -0.00125 -0.00179 -0.00043 R11 R12 R13 R14 R15 1 0.00475 -0.00138 0.00035 -0.00047 -0.00031 R16 R17 R18 R19 R20 1 -0.00076 -0.00062 0.00027 0.00919 -0.00002 R21 R22 R23 R24 R25 1 -0.00001 0.00080 0.00004 -0.00005 0.00001 A1 A2 A3 A4 A5 1 -0.00904 -0.02815 0.03442 -0.01040 0.01033 A6 A7 A8 A9 A10 1 0.00301 -0.02029 0.00144 0.02232 0.01031 A11 A12 A13 A14 A15 1 -0.00856 -0.00578 0.04184 0.00963 -0.05248 A16 A17 A18 A19 A20 1 -0.00841 -0.00304 0.01028 -0.01446 0.02062 A21 A22 A23 A24 A25 1 -0.01773 0.04741 -0.03605 0.00031 -0.01116 A26 A27 A28 A29 A30 1 0.01321 0.00034 0.01037 -0.00622 0.00012 A31 A32 A33 A34 A35 1 0.00895 -0.00411 -0.00628 0.00429 0.00162 A36 A37 A38 A39 A40 1 -0.00361 0.00386 -0.00624 0.00142 -0.00526 A41 A42 A43 A44 A45 1 0.00923 -0.00170 -0.00034 0.00049 -0.00015 A46 A47 A48 A49 D1 1 -0.00047 0.00048 0.00001 0.00013 -0.10625 D2 D3 D4 D5 D6 1 -0.10631 -0.11502 -0.14052 -0.14058 -0.14929 D7 D8 D9 D10 D11 1 -0.13283 -0.13289 -0.14160 0.16668 0.23066 D12 D13 D14 D15 D16 1 0.23292 0.21244 0.27642 0.27869 0.20868 D17 D18 D19 D20 D21 1 0.27266 0.27492 -0.01703 -0.02863 -0.02263 D22 D23 D24 D25 D26 1 -0.03423 -0.02910 -0.04069 0.02906 0.03771 D27 D28 D29 D30 D31 1 0.04223 0.01394 0.02259 0.02711 0.01592 D32 D33 D34 D35 D36 1 0.02457 0.02908 -0.14239 -0.19055 -0.19658 D37 D38 D39 D40 D41 1 -0.11849 -0.16664 -0.17267 -0.13610 -0.18425 D42 D43 D44 D45 D46 1 -0.19028 0.02943 0.10125 -0.00824 0.06359 D47 D48 D49 D50 D51 1 -0.01416 0.05767 0.03471 0.04358 0.03154 D52 D53 D54 D55 D56 1 0.00916 0.01803 0.00598 0.01572 0.02459 D57 D58 D59 D60 D61 1 0.01254 0.02928 -0.02348 0.04084 -0.01192 D62 D63 D64 D65 D66 1 0.01709 0.01416 0.00778 0.00485 -0.05793 D67 D68 D69 D70 D71 1 -0.05700 0.01162 0.01255 -0.00160 -0.01077 D72 D73 D74 D75 D76 1 -0.00997 -0.00958 -0.01875 -0.01795 -0.01376 D77 D78 D79 D80 D81 1 -0.02293 -0.02213 -0.00650 -0.00733 -0.00017 D82 1 0.00243 RFO step: Lambda0=5.016152782D-03 Lambda=-8.41174517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.02283593 RMS(Int)= 0.00047763 Iteration 2 RMS(Cart)= 0.00054214 RMS(Int)= 0.00007437 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95401 0.00185 0.00000 -0.00202 -0.00198 2.95202 R2 2.96823 -0.00058 0.00000 0.00353 0.00357 2.97180 R3 2.04443 -0.00012 0.00000 -0.00008 -0.00008 2.04435 R4 2.04689 -0.00016 0.00000 -0.00017 -0.00017 2.04673 R5 2.82544 0.00026 0.00000 -0.00002 -0.00002 2.82543 R6 2.03895 0.00001 0.00000 0.00014 0.00014 2.03910 R7 2.96487 0.00042 0.00000 0.00059 0.00056 2.96544 R8 2.96437 0.00137 0.00000 0.00021 0.00021 2.96458 R9 2.81880 -0.00004 0.00000 0.00050 0.00049 2.81928 R10 2.03909 0.00003 0.00000 0.00015 0.00015 2.03924 R11 2.96260 0.00056 0.00000 -0.00175 -0.00175 2.96085 R12 2.04442 0.00005 0.00000 0.00042 0.00042 2.04483 R13 2.04748 -0.00042 0.00000 -0.00011 -0.00011 2.04736 R14 2.49097 -0.00016 0.00000 0.00007 0.00005 2.49102 R15 2.80374 -0.00001 0.00000 0.00010 0.00010 2.80384 R16 2.80345 -0.00007 0.00000 0.00023 0.00024 2.80368 R17 2.04547 0.00006 0.00000 0.00020 0.00020 2.04567 R18 2.04519 0.00001 0.00000 -0.00005 -0.00005 2.04514 R19 2.90878 0.00058 0.00000 -0.00220 -0.00222 2.90657 R20 2.04309 0.00003 0.00000 0.00002 0.00002 2.04311 R21 2.04794 -0.00055 0.00000 0.00000 0.00000 2.04794 R22 2.64176 0.00005 0.00000 -0.00024 -0.00024 2.64153 R23 2.24553 0.00004 0.00000 -0.00001 -0.00001 2.24552 R24 2.64245 -0.00001 0.00000 0.00002 0.00002 2.64247 R25 2.24583 0.00001 0.00000 -0.00001 -0.00001 2.24582 A1 1.87093 0.00030 0.00000 0.00321 0.00279 1.87372 A2 1.92239 -0.00006 0.00000 0.00823 0.00831 1.93070 A3 1.92137 0.00018 0.00000 -0.01043 -0.01030 1.91108 A4 1.93178 -0.00034 0.00000 0.00298 0.00305 1.93483 A5 1.92436 0.00007 0.00000 -0.00301 -0.00291 1.92145 A6 1.89324 -0.00013 0.00000 -0.00103 -0.00106 1.89217 A7 1.77747 0.00016 0.00000 0.00681 0.00674 1.78421 A8 1.99004 -0.00016 0.00000 -0.00089 -0.00077 1.98927 A9 1.79367 0.00099 0.00000 -0.00601 -0.00612 1.78755 A10 1.96047 0.00028 0.00000 -0.00291 -0.00293 1.95754 A11 1.95820 -0.00095 0.00000 0.00178 0.00187 1.96007 A12 1.96941 -0.00024 0.00000 0.00148 0.00147 1.97088 A13 1.85179 0.00015 0.00000 -0.01207 -0.01218 1.83961 A14 1.93906 -0.00007 0.00000 -0.00270 -0.00260 1.93646 A15 1.90751 0.00053 0.00000 0.01541 0.01532 1.92282 A16 2.00188 -0.00002 0.00000 0.00216 0.00211 2.00399 A17 1.79016 -0.00064 0.00000 0.00106 0.00120 1.79137 A18 1.96428 0.00005 0.00000 -0.00319 -0.00322 1.96106 A19 1.93783 -0.00005 0.00000 0.00424 0.00373 1.94156 A20 1.92115 0.00017 0.00000 -0.00612 -0.00602 1.91513 A21 1.92717 -0.00030 0.00000 0.00527 0.00530 1.93247 A22 1.90934 0.00018 0.00000 -0.01407 -0.01392 1.89541 A23 1.88690 0.00020 0.00000 0.01079 0.01086 1.89776 A24 1.88020 -0.00020 0.00000 -0.00014 -0.00014 1.88005 A25 2.04577 0.00005 0.00000 0.00315 0.00308 2.04885 A26 2.30573 0.00010 0.00000 -0.00334 -0.00330 2.30243 A27 1.90506 0.00005 0.00000 -0.00006 -0.00004 1.90502 A28 2.00320 0.00035 0.00000 -0.00273 -0.00283 2.00036 A29 2.36704 -0.00035 0.00000 0.00159 0.00157 2.36861 A30 1.91032 0.00003 0.00000 -0.00004 -0.00006 1.91026 A31 1.86174 0.00008 0.00000 -0.00227 -0.00226 1.85948 A32 1.98457 -0.00035 0.00000 0.00048 0.00055 1.98512 A33 1.86422 0.00047 0.00000 0.00259 0.00247 1.86669 A34 1.88376 0.00008 0.00000 -0.00125 -0.00127 1.88249 A35 1.90255 0.00018 0.00000 -0.00020 -0.00011 1.90245 A36 1.96329 -0.00041 0.00000 0.00047 0.00045 1.96374 A37 1.89864 0.00012 0.00000 -0.00071 -0.00072 1.89792 A38 1.99361 -0.00036 0.00000 0.00117 0.00119 1.99480 A39 1.83677 0.00038 0.00000 -0.00002 -0.00004 1.83673 A40 1.97035 0.00002 0.00000 0.00097 0.00101 1.97136 A41 1.88591 -0.00004 0.00000 -0.00235 -0.00239 1.88352 A42 1.87070 -0.00008 0.00000 0.00068 0.00068 1.87137 A43 1.83787 -0.00004 0.00000 0.00010 0.00010 1.83797 A44 2.30141 0.00001 0.00000 -0.00015 -0.00015 2.30126 A45 2.14386 0.00003 0.00000 0.00005 0.00005 2.14391 A46 1.84046 -0.00006 0.00000 0.00011 0.00010 1.84056 A47 2.29935 0.00001 0.00000 -0.00011 -0.00010 2.29924 A48 2.14335 0.00005 0.00000 0.00000 0.00000 2.14336 A49 1.93066 0.00001 0.00000 -0.00003 -0.00003 1.93062 D1 -1.14946 0.00071 0.00000 0.03288 0.03288 -1.11658 D2 3.01797 0.00036 0.00000 0.03245 0.03244 3.05041 D3 0.88062 0.00008 0.00000 0.03516 0.03516 0.91578 D4 0.95344 0.00044 0.00000 0.04317 0.04315 0.99659 D5 -1.16232 0.00008 0.00000 0.04274 0.04272 -1.11960 D6 2.98352 -0.00020 0.00000 0.04545 0.04544 3.02895 D7 3.04038 0.00035 0.00000 0.04051 0.04053 3.08091 D8 0.92462 0.00000 0.00000 0.04008 0.04010 0.96472 D9 -1.21272 -0.00029 0.00000 0.04279 0.04281 -1.16991 D10 0.29771 -0.00070 0.00000 -0.05109 -0.05112 0.24659 D11 2.41455 -0.00039 0.00000 -0.07011 -0.07015 2.34440 D12 -1.79495 -0.00072 0.00000 -0.07083 -0.07082 -1.86577 D13 -1.79921 -0.00060 0.00000 -0.06479 -0.06477 -1.86398 D14 0.31763 -0.00030 0.00000 -0.08381 -0.08381 0.23383 D15 2.39132 -0.00063 0.00000 -0.08453 -0.08448 2.30684 D16 2.38914 -0.00026 0.00000 -0.06346 -0.06351 2.32563 D17 -1.77720 0.00004 0.00000 -0.08249 -0.08255 -1.85974 D18 0.29648 -0.00028 0.00000 -0.08321 -0.08322 0.21327 D19 0.99763 -0.00019 0.00000 0.00474 0.00459 1.00222 D20 -1.86764 -0.00127 0.00000 0.00589 0.00579 -1.86185 D21 3.13380 -0.00015 0.00000 0.00642 0.00635 3.14015 D22 0.26853 -0.00122 0.00000 0.00756 0.00755 0.27608 D23 -0.90891 -0.00105 0.00000 0.00750 0.00748 -0.90143 D24 2.50901 -0.00212 0.00000 0.00865 0.00867 2.51768 D25 -1.43437 0.00182 0.00000 -0.00600 -0.00586 -1.44023 D26 2.63000 0.00197 0.00000 -0.00761 -0.00753 2.62246 D27 0.58308 0.00203 0.00000 -0.00905 -0.00898 0.57410 D28 0.46186 0.00214 0.00000 -0.00058 -0.00057 0.46130 D29 -1.75695 0.00229 0.00000 -0.00219 -0.00224 -1.75919 D30 2.47931 0.00235 0.00000 -0.00364 -0.00368 2.47563 D31 2.69763 0.00150 0.00000 -0.00181 -0.00175 2.69588 D32 0.47881 0.00166 0.00000 -0.00342 -0.00342 0.47539 D33 -1.56811 0.00171 0.00000 -0.00486 -0.00486 -1.57298 D34 0.75329 0.00011 0.00000 0.04288 0.04285 0.79613 D35 -1.37048 -0.00019 0.00000 0.05721 0.05718 -1.31330 D36 2.86976 -0.00016 0.00000 0.05900 0.05896 2.92872 D37 2.93980 0.00015 0.00000 0.03571 0.03572 2.97552 D38 0.81604 -0.00015 0.00000 0.05004 0.05006 0.86609 D39 -1.22691 -0.00012 0.00000 0.05183 0.05184 -1.17507 D40 -1.16550 0.00054 0.00000 0.04074 0.04077 -1.12472 D41 2.99392 0.00024 0.00000 0.05507 0.05511 3.04903 D42 0.95098 0.00027 0.00000 0.05686 0.05689 1.00787 D43 -1.04734 0.00029 0.00000 -0.00816 -0.00800 -1.05534 D44 2.00586 0.00085 0.00000 -0.02811 -0.02800 1.97786 D45 3.08845 0.00028 0.00000 0.00278 0.00285 3.09130 D46 -0.14154 0.00084 0.00000 -0.01717 -0.01714 -0.15868 D47 0.95323 0.00067 0.00000 0.00479 0.00482 0.95806 D48 -2.27675 0.00123 0.00000 -0.01516 -0.01517 -2.29192 D49 2.68651 0.00139 0.00000 -0.00674 -0.00684 2.67967 D50 -1.52237 0.00134 0.00000 -0.00952 -0.00960 -1.53196 D51 0.65381 0.00092 0.00000 -0.00667 -0.00681 0.64700 D52 0.72692 0.00132 0.00000 0.00044 0.00044 0.72736 D53 2.80123 0.00126 0.00000 -0.00234 -0.00232 2.79891 D54 -1.30578 0.00085 0.00000 0.00051 0.00047 -1.30531 D55 -1.43356 0.00173 0.00000 -0.00113 -0.00114 -1.43470 D56 0.64075 0.00168 0.00000 -0.00391 -0.00390 0.63685 D57 2.81693 0.00126 0.00000 -0.00105 -0.00111 2.81582 D58 0.12823 -0.00046 0.00000 -0.00943 -0.00941 0.11883 D59 -2.94783 -0.00085 0.00000 0.00523 0.00526 -2.94257 D60 3.05389 0.00039 0.00000 -0.01098 -0.01099 3.04291 D61 -0.02217 0.00000 0.00000 0.00368 0.00368 -0.01849 D62 2.90959 0.00097 0.00000 -0.00317 -0.00322 2.90637 D63 -0.22449 0.00090 0.00000 -0.00238 -0.00242 -0.22691 D64 0.02774 -0.00004 0.00000 -0.00253 -0.00252 0.02522 D65 -3.10634 -0.00011 0.00000 -0.00174 -0.00172 -3.10806 D66 -3.04811 -0.00051 0.00000 0.01585 0.01591 -3.03220 D67 0.08418 -0.00053 0.00000 0.01566 0.01571 0.09989 D68 0.00838 0.00004 0.00000 -0.00346 -0.00347 0.00491 D69 3.14067 0.00002 0.00000 -0.00365 -0.00367 3.13700 D70 0.56444 -0.00185 0.00000 -0.00319 -0.00324 0.56120 D71 2.79647 -0.00222 0.00000 -0.00148 -0.00147 2.79500 D72 -1.42102 -0.00234 0.00000 -0.00160 -0.00160 -1.42262 D73 -1.44094 -0.00228 0.00000 -0.00180 -0.00183 -1.44277 D74 0.79109 -0.00264 0.00000 -0.00008 -0.00007 0.79102 D75 2.85678 -0.00276 0.00000 -0.00020 -0.00019 2.85659 D76 2.75356 -0.00224 0.00000 -0.00039 -0.00045 2.75311 D77 -1.29760 -0.00260 0.00000 0.00132 0.00131 -1.29628 D78 0.76810 -0.00272 0.00000 0.00120 0.00119 0.76929 D79 0.00986 -0.00006 0.00000 0.00180 0.00181 0.01167 D80 -3.12349 -0.00004 0.00000 0.00196 0.00199 -3.12150 D81 -0.02233 0.00006 0.00000 0.00026 0.00025 -0.02208 D82 3.11259 0.00013 0.00000 -0.00044 -0.00046 3.11213 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.129641 0.001800 NO RMS Displacement 0.022837 0.001200 NO Predicted change in Energy= 1.226427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037060 -0.157113 0.121707 2 6 0 0.042766 0.049639 1.668049 3 6 0 2.484445 0.060382 0.684471 4 6 0 1.408037 0.066866 -0.456759 5 1 0 -0.395717 -1.150677 -0.111831 6 1 0 -0.724187 0.563578 -0.304354 7 1 0 1.646002 -0.720262 -1.160107 8 1 0 1.467261 1.010602 -0.985577 9 6 0 0.947358 -1.063499 2.090083 10 6 0 2.145360 -1.112174 1.542314 11 1 0 3.482244 0.047670 0.273699 12 1 0 -0.913615 0.007878 2.165972 13 6 0 2.253468 1.271065 1.651844 14 1 0 2.659177 0.979878 2.612297 15 1 0 2.754533 2.178655 1.341270 16 6 0 0.732212 1.454407 1.785568 17 1 0 0.450977 2.015678 2.665800 18 1 0 0.386856 2.014118 0.924225 19 6 0 2.783411 -2.412297 1.864447 20 6 0 0.684182 -2.339948 2.799211 21 8 0 1.844807 -3.102739 2.636623 22 8 0 3.841432 -2.869452 1.575305 23 8 0 -0.266063 -2.732501 3.395301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562143 0.000000 3 C 2.592681 2.632363 0.000000 4 C 1.572608 2.525682 1.568790 0.000000 5 H 1.081825 2.191118 3.224298 2.203388 0.000000 6 H 1.083082 2.177780 3.395041 2.194614 1.756027 7 H 2.189266 3.340895 2.171373 1.082080 2.335114 8 H 2.202866 3.161387 2.174084 1.083417 2.984166 9 C 2.380151 1.495151 2.366747 2.824244 2.580674 10 C 2.773666 2.405518 1.491899 2.435175 3.032285 11 H 3.528532 3.711364 1.079119 2.199152 4.077162 12 H 2.230379 1.079044 3.707346 3.503180 2.607462 13 C 3.102827 2.525738 1.566817 2.571198 3.999196 14 H 3.842587 2.933011 2.143015 3.437738 4.614381 15 H 3.838768 3.463116 2.234147 3.083117 4.808330 16 C 2.440739 1.569242 2.495203 2.722139 3.414500 17 H 3.381067 2.242199 3.447294 3.803184 4.296270 18 H 2.353292 2.128580 2.876534 2.596482 3.420784 19 C 4.009746 3.689287 2.756060 3.664137 3.950217 20 C 3.529021 2.720490 3.670784 4.113157 3.324863 21 O 4.306152 3.758055 3.771654 4.450413 4.047776 22 O 4.951004 4.791614 3.349467 4.321187 4.873813 23 O 4.171509 3.289237 4.765930 5.047518 3.849540 6 7 8 9 10 6 H 0.000000 7 H 2.828136 0.000000 8 H 2.338020 1.748799 0.000000 9 C 3.342869 3.342102 3.745915 0.000000 10 C 3.801661 2.775974 3.369901 1.318191 0.000000 11 H 4.277191 2.453019 2.563819 3.310528 2.177586 12 H 2.539133 4.259652 4.075081 2.148681 3.316745 13 C 3.632311 3.498781 2.764409 2.710750 2.388203 14 H 4.486347 4.260050 3.790291 2.716325 2.405317 15 H 4.173493 3.986157 2.904417 3.786577 3.352770 16 C 2.698602 3.773751 2.901122 2.545362 2.939982 17 H 3.508764 4.852939 3.921169 3.171621 3.730498 18 H 2.201793 3.661520 2.412813 3.338430 3.639790 19 C 5.085546 3.647548 4.644472 2.289380 1.483644 20 C 4.477286 4.384596 5.115078 1.483727 2.285226 21 O 5.356394 4.486745 5.493856 2.294040 2.291330 22 O 6.013626 4.113564 5.220117 3.449946 2.442494 23 O 4.976090 5.334496 6.017253 2.441629 3.445864 11 12 13 14 15 11 H 0.000000 12 H 4.786007 0.000000 13 C 2.214920 3.448244 0.000000 14 H 2.648678 3.729455 1.082524 0.000000 15 H 2.492061 4.341396 1.082239 1.749763 0.000000 16 C 3.439089 2.223938 1.538088 2.149849 2.193563 17 H 4.334026 2.478548 2.198074 2.439650 2.662200 18 H 3.724450 2.694097 2.136773 3.013749 2.409750 19 C 3.011691 4.429015 3.727358 3.475855 4.620756 20 C 4.461847 2.909680 4.101040 3.867400 5.179741 21 O 4.264937 4.184059 4.501884 4.163118 5.513499 22 O 3.214467 5.589132 4.435242 4.158176 5.169092 23 O 5.614584 3.072500 5.041451 4.790812 6.120662 16 17 18 19 20 16 C 0.000000 17 H 1.081169 0.000000 18 H 1.083725 1.742756 0.000000 19 C 4.377789 5.068470 5.120610 0.000000 20 C 3.927710 4.363905 4.749934 2.299083 0.000000 21 O 4.767572 5.304886 5.589290 1.397836 1.398333 22 O 5.329842 6.045566 6.017247 1.188277 3.427324 23 O 4.595432 4.857111 5.391004 3.427147 1.188439 21 22 23 21 O 0.000000 22 O 2.273177 0.000000 23 O 2.273420 4.494736 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 -1.577562 0.769620 1.373043 2 6 0 -1.111586 1.293103 -0.023067 3 6 0 -1.068702 -1.338799 -0.047389 4 6 0 -1.744848 -0.789785 1.257414 5 1 0 -0.854120 1.023870 2.136151 6 1 0 -2.524225 1.227089 1.633078 7 1 0 -1.287087 -1.270626 2.111898 8 1 0 -2.793153 -1.063197 1.247583 9 6 0 0.224257 0.639340 -0.176665 10 6 0 0.266644 -0.676506 -0.110483 11 1 0 -1.039546 -2.417512 -0.042325 12 1 0 -1.048574 2.368253 -0.089535 13 6 0 -1.794562 -0.768067 -1.313212 14 1 0 -1.064136 -0.765045 -2.112166 15 1 0 -2.638277 -1.363442 -1.637118 16 6 0 -2.187733 0.683059 -0.988611 17 1 0 -2.379371 1.275675 -1.872357 18 1 0 -3.105729 0.658998 -0.413141 19 6 0 1.678413 -1.120706 -0.006579 20 6 0 1.605381 1.175476 -0.096020 21 8 0 2.436248 0.053856 -0.012579 22 8 0 2.165374 -2.201297 0.078238 23 8 0 2.022880 2.288132 -0.087240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866820 0.7993020 0.6112906 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8119962269 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700851126 A.U. after 12 cycles Convg = 0.9476D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002518089 0.000803401 -0.001496939 2 6 0.000224211 0.000584505 0.000441501 3 6 0.001327654 0.000534115 0.001907662 4 6 -0.000309900 -0.000556199 -0.001075710 5 1 0.000211220 0.000094864 -0.000199148 6 1 -0.000222051 -0.000581881 -0.000241342 7 1 0.000171311 0.000542132 -0.000618343 8 1 -0.000551407 -0.000315477 0.000196538 9 6 -0.001212508 -0.002349390 -0.002426111 10 6 -0.003792564 -0.001199305 -0.003007425 11 1 0.000557583 -0.002159453 0.001357641 12 1 -0.001542758 0.000615958 -0.002884532 13 6 0.000982462 -0.002643200 0.002086524 14 1 0.002632478 0.004666725 0.000361324 15 1 -0.002477744 -0.000415367 -0.005237881 16 6 -0.000879524 0.000156494 -0.001784125 17 1 0.002078164 -0.004785226 0.003744148 18 1 -0.001576341 0.004359020 0.004128891 19 6 0.001384243 0.001272391 0.002068671 20 6 0.000608333 0.001451819 0.002928877 21 8 0.000131556 0.000209221 0.000376454 22 8 -0.000091512 -0.000133414 -0.000275485 23 8 -0.000170993 -0.000151734 -0.000351190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237881 RMS 0.001912520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002749539 RMS 0.000926873 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 20 21 22 23 24 26 27 28 29 30 31 Eigenvalues --- 0.00496 0.00529 0.00660 0.01514 0.01519 Eigenvalues --- 0.02156 0.02361 0.02399 0.03139 0.03275 Eigenvalues --- 0.04582 0.04653 0.04675 0.04773 0.04914 Eigenvalues --- 0.05011 0.05020 0.05667 0.05835 0.06956 Eigenvalues --- 0.07765 0.07768 0.08275 0.08285 0.09001 Eigenvalues --- 0.09023 0.09452 0.09752 0.11162 0.11183 Eigenvalues --- 0.11549 0.12301 0.14560 0.15434 0.21463 Eigenvalues --- 0.22129 0.23108 0.23393 0.23942 0.24965 Eigenvalues --- 0.25594 0.26349 0.27500 0.27858 0.28733 Eigenvalues --- 0.29950 0.33843 0.35204 0.36308 0.36805 Eigenvalues --- 0.36967 0.37120 0.37369 0.37684 0.37782 Eigenvalues --- 0.37825 0.38062 0.38085 0.38310 0.38531 Eigenvalues --- 0.59516 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00578 -0.01443 0.00027 0.00048 -0.00154 R6 R7 R8 R9 R10 1 -0.00025 -0.00391 -0.00263 -0.00218 -0.00031 R11 R12 R13 R14 R15 1 0.00270 -0.00138 0.00035 -0.00067 -0.00020 R16 R17 R18 R19 R20 1 -0.00081 -0.00044 0.00042 0.01251 0.00009 R21 R22 R23 R24 R25 1 -0.00006 0.00069 0.00004 -0.00003 -0.00002 A1 A2 A3 A4 A5 1 -0.00348 -0.02946 0.03240 -0.01114 0.00977 A6 A7 A8 A9 A10 1 0.00257 -0.01495 -0.00220 0.02629 0.01089 A11 A12 A13 A14 A15 1 -0.01339 -0.00662 0.04508 0.01004 -0.05325 A16 A17 A18 A19 A20 1 -0.01011 -0.00308 0.00951 -0.01184 0.02007 A21 A22 A23 A24 A25 1 -0.01794 0.04696 -0.03640 0.00040 -0.01185 A26 A27 A28 A29 A30 1 0.01710 0.00031 0.01308 -0.00718 0.00028 A31 A32 A33 A34 A35 1 0.01046 -0.00802 -0.00136 0.00450 0.00251 A36 A37 A38 A39 A40 1 -0.00681 0.00619 -0.01003 0.00389 -0.00881 A41 A42 A43 A44 A45 1 0.01165 -0.00078 -0.00042 0.00053 -0.00010 A46 A47 A48 A49 D1 1 -0.00055 0.00071 -0.00013 0.00024 -0.09851 D2 D3 D4 D5 D6 1 -0.10083 -0.10905 -0.13173 -0.13405 -0.14228 D7 D8 D9 D10 D11 1 -0.12632 -0.12864 -0.13686 0.15808 0.22240 D12 D13 D14 D15 D16 1 0.22444 0.20292 0.26724 0.26928 0.20051 D17 D18 D19 D20 D21 1 0.26483 0.26687 -0.01858 -0.04610 -0.02487 D22 D23 D24 D25 D26 1 -0.05239 -0.03605 -0.06357 0.04290 0.05730 D27 D28 D29 D30 D31 1 0.06116 0.03418 0.04859 0.05244 0.03209 D32 D33 D34 D35 D36 1 0.04650 0.05035 -0.13910 -0.18734 -0.19370 D37 D38 D39 D40 D41 1 -0.11579 -0.16403 -0.17039 -0.13498 -0.18321 D42 D43 D44 D45 D46 1 -0.18957 0.03152 0.11623 -0.00749 0.07723 D47 D48 D49 D50 D51 1 -0.01148 0.07324 0.05553 0.06340 0.04819 D52 D53 D54 D55 D56 1 0.02661 0.03448 0.01927 0.03566 0.04353 D57 D58 D59 D60 D61 1 0.02832 0.02551 -0.03646 0.05023 -0.01174 D62 D63 D64 D65 D66 1 0.03078 0.02700 0.00670 0.00292 -0.06985 D67 D68 D69 D70 D71 1 -0.06819 0.01241 0.01408 -0.02206 -0.03710 D72 D73 D74 D75 D76 1 -0.03568 -0.03482 -0.04985 -0.04843 -0.03785 D77 D78 D79 D80 D81 1 -0.05289 -0.05147 -0.00800 -0.00948 0.00143 D82 1 0.00479 RFO step: Lambda0=6.674665013D-03 Lambda=-8.11840477D-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)= 0.02320173 RMS(Int)= 0.00047663 Iteration 2 RMS(Cart)= 0.00054146 RMS(Int)= 0.00007603 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95202 0.00179 0.00000 -0.00166 -0.00164 2.95039 R2 2.97180 -0.00059 0.00000 0.00261 0.00265 2.97445 R3 2.04435 -0.00011 0.00000 -0.00007 -0.00007 2.04428 R4 2.04673 -0.00015 0.00000 -0.00023 -0.00023 2.04650 R5 2.82543 0.00024 0.00000 -0.00028 -0.00028 2.82514 R6 2.03910 0.00001 0.00000 0.00017 0.00017 2.03926 R7 2.96544 0.00040 0.00000 0.00016 0.00013 2.96557 R8 2.96458 0.00132 0.00000 0.00001 0.00001 2.96459 R9 2.81928 -0.00002 0.00000 0.00048 0.00048 2.81976 R10 2.03924 0.00002 0.00000 0.00018 0.00018 2.03942 R11 2.96085 0.00054 0.00000 -0.00236 -0.00236 2.95850 R12 2.04483 0.00005 0.00000 0.00042 0.00042 2.04525 R13 2.04736 -0.00040 0.00000 -0.00017 -0.00017 2.04719 R14 2.49102 -0.00016 0.00000 -0.00010 -0.00011 2.49091 R15 2.80384 -0.00001 0.00000 0.00010 0.00010 2.80393 R16 2.80368 -0.00007 0.00000 0.00023 0.00024 2.80392 R17 2.04567 0.00005 0.00000 0.00023 0.00023 2.04590 R18 2.04514 0.00001 0.00000 0.00001 0.00001 2.04514 R19 2.90657 0.00057 0.00000 -0.00099 -0.00101 2.90555 R20 2.04311 0.00002 0.00000 0.00006 0.00006 2.04318 R21 2.04794 -0.00053 0.00000 -0.00006 -0.00006 2.04789 R22 2.64153 0.00005 0.00000 -0.00020 -0.00019 2.64134 R23 2.24552 0.00004 0.00000 -0.00001 -0.00001 2.24551 R24 2.64247 0.00000 0.00000 0.00004 0.00004 2.64251 R25 2.24582 0.00001 0.00000 -0.00002 -0.00002 2.24581 A1 1.87372 0.00027 0.00000 0.00340 0.00296 1.87668 A2 1.93070 -0.00010 0.00000 0.00765 0.00775 1.93845 A3 1.91108 0.00022 0.00000 -0.01000 -0.00987 1.90121 A4 1.93483 -0.00035 0.00000 0.00250 0.00258 1.93741 A5 1.92145 0.00009 0.00000 -0.00232 -0.00220 1.91924 A6 1.89217 -0.00012 0.00000 -0.00141 -0.00146 1.89072 A7 1.78421 0.00012 0.00000 0.00788 0.00780 1.79201 A8 1.98927 -0.00016 0.00000 -0.00150 -0.00138 1.98789 A9 1.78755 0.00099 0.00000 -0.00432 -0.00443 1.78312 A10 1.95754 0.00029 0.00000 -0.00234 -0.00235 1.95519 A11 1.96007 -0.00094 0.00000 -0.00002 0.00006 1.96013 A12 1.97088 -0.00024 0.00000 0.00076 0.00075 1.97163 A13 1.83961 0.00022 0.00000 -0.01112 -0.01124 1.82837 A14 1.93646 -0.00005 0.00000 -0.00209 -0.00199 1.93447 A15 1.92282 0.00042 0.00000 0.01442 0.01434 1.93716 A16 2.00399 -0.00004 0.00000 0.00129 0.00125 2.00524 A17 1.79137 -0.00062 0.00000 0.00143 0.00156 1.79292 A18 1.96106 0.00006 0.00000 -0.00334 -0.00336 1.95770 A19 1.94156 -0.00008 0.00000 0.00302 0.00251 1.94407 A20 1.91513 0.00020 0.00000 -0.00562 -0.00552 1.90961 A21 1.93247 -0.00031 0.00000 0.00509 0.00515 1.93761 A22 1.89541 0.00025 0.00000 -0.01319 -0.01305 1.88237 A23 1.89776 0.00015 0.00000 0.01076 0.01085 1.90860 A24 1.88005 -0.00019 0.00000 -0.00042 -0.00043 1.87962 A25 2.04885 0.00003 0.00000 0.00259 0.00251 2.05136 A26 2.30243 0.00012 0.00000 -0.00205 -0.00200 2.30043 A27 1.90502 0.00006 0.00000 0.00008 0.00010 1.90513 A28 2.00036 0.00035 0.00000 -0.00204 -0.00215 1.99822 A29 2.36861 -0.00034 0.00000 0.00088 0.00090 2.36951 A30 1.91026 0.00003 0.00000 -0.00010 -0.00012 1.91014 A31 1.85948 0.00010 0.00000 -0.00143 -0.00142 1.85806 A32 1.98512 -0.00036 0.00000 -0.00105 -0.00098 1.98414 A33 1.86669 0.00044 0.00000 0.00390 0.00376 1.87045 A34 1.88249 0.00008 0.00000 -0.00107 -0.00110 1.88139 A35 1.90245 0.00018 0.00000 0.00049 0.00058 1.90303 A36 1.96374 -0.00040 0.00000 -0.00083 -0.00084 1.96290 A37 1.89792 0.00014 0.00000 0.00036 0.00033 1.89825 A38 1.99480 -0.00036 0.00000 -0.00041 -0.00038 1.99441 A39 1.83673 0.00036 0.00000 0.00093 0.00091 1.83764 A40 1.97136 -0.00001 0.00000 -0.00028 -0.00024 1.97113 A41 1.88352 -0.00002 0.00000 -0.00148 -0.00151 1.88201 A42 1.87137 -0.00008 0.00000 0.00089 0.00089 1.87226 A43 1.83797 -0.00004 0.00000 0.00010 0.00010 1.83807 A44 2.30126 0.00001 0.00000 -0.00017 -0.00017 2.30110 A45 2.14391 0.00003 0.00000 0.00007 0.00007 2.14398 A46 1.84056 -0.00006 0.00000 0.00001 -0.00001 1.84055 A47 2.29924 0.00001 0.00000 -0.00004 -0.00004 2.29921 A48 2.14336 0.00005 0.00000 0.00003 0.00004 2.14340 A49 1.93062 0.00001 0.00000 -0.00002 -0.00002 1.93060 D1 -1.11658 0.00054 0.00000 0.03448 0.03448 -1.08210 D2 3.05041 0.00019 0.00000 0.03297 0.03297 3.08337 D3 0.91578 -0.00009 0.00000 0.03573 0.03573 0.95151 D4 0.99659 0.00022 0.00000 0.04420 0.04418 1.04077 D5 -1.11960 -0.00012 0.00000 0.04268 0.04266 -1.07694 D6 3.02895 -0.00040 0.00000 0.04544 0.04543 3.07438 D7 3.08091 0.00015 0.00000 0.04087 0.04090 3.12181 D8 0.96472 -0.00020 0.00000 0.03936 0.03938 1.00410 D9 -1.16991 -0.00048 0.00000 0.04212 0.04215 -1.12776 D10 0.24659 -0.00043 0.00000 -0.05258 -0.05260 0.19399 D11 2.34440 -0.00004 0.00000 -0.07082 -0.07087 2.27354 D12 -1.86577 -0.00035 0.00000 -0.07173 -0.07172 -1.93749 D13 -1.86398 -0.00027 0.00000 -0.06557 -0.06555 -1.92953 D14 0.23383 0.00011 0.00000 -0.08382 -0.08381 0.15001 D15 2.30684 -0.00019 0.00000 -0.08472 -0.08466 2.22217 D16 2.32563 0.00005 0.00000 -0.06391 -0.06395 2.26168 D17 -1.85974 0.00044 0.00000 -0.08215 -0.08221 -1.94196 D18 0.21327 0.00013 0.00000 -0.08306 -0.08306 0.13020 D19 1.00222 -0.00021 0.00000 0.00373 0.00358 1.00580 D20 -1.86185 -0.00129 0.00000 0.00040 0.00030 -1.86155 D21 3.14015 -0.00018 0.00000 0.00561 0.00556 -3.13748 D22 0.27608 -0.00126 0.00000 0.00229 0.00228 0.27836 D23 -0.90143 -0.00106 0.00000 0.00466 0.00465 -0.89678 D24 2.51768 -0.00214 0.00000 0.00134 0.00137 2.51906 D25 -1.44023 0.00183 0.00000 0.00072 0.00087 -1.43937 D26 2.62246 0.00200 0.00000 0.00113 0.00121 2.62367 D27 0.57410 0.00206 0.00000 -0.00034 -0.00026 0.57384 D28 0.46130 0.00212 0.00000 0.00753 0.00755 0.46885 D29 -1.75919 0.00229 0.00000 0.00793 0.00789 -1.75130 D30 2.47563 0.00235 0.00000 0.00646 0.00642 2.48205 D31 2.69588 0.00151 0.00000 0.00493 0.00500 2.70087 D32 0.47539 0.00168 0.00000 0.00534 0.00534 0.48073 D33 -1.57298 0.00174 0.00000 0.00387 0.00387 -1.56911 D34 0.79613 -0.00010 0.00000 0.04240 0.04235 0.83849 D35 -1.31330 -0.00046 0.00000 0.05610 0.05608 -1.25722 D36 2.92872 -0.00045 0.00000 0.05796 0.05792 2.98664 D37 2.97552 -0.00003 0.00000 0.03539 0.03539 3.01092 D38 0.86609 -0.00039 0.00000 0.04910 0.04911 0.91521 D39 -1.17507 -0.00038 0.00000 0.05095 0.05095 -1.12412 D40 -1.12472 0.00032 0.00000 0.04006 0.04008 -1.08464 D41 3.04903 -0.00004 0.00000 0.05376 0.05380 3.10284 D42 1.00787 -0.00003 0.00000 0.05562 0.05565 1.06351 D43 -1.05534 0.00033 0.00000 -0.00608 -0.00592 -1.06127 D44 1.97786 0.00100 0.00000 -0.02334 -0.02323 1.95463 D45 3.09130 0.00026 0.00000 0.00381 0.00387 3.09517 D46 -0.15868 0.00093 0.00000 -0.01346 -0.01344 -0.17211 D47 0.95806 0.00063 0.00000 0.00622 0.00626 0.96432 D48 -2.29192 0.00130 0.00000 -0.01104 -0.01105 -2.30297 D49 2.67967 0.00143 0.00000 0.00093 0.00084 2.68051 D50 -1.53196 0.00140 0.00000 -0.00195 -0.00202 -1.53399 D51 0.64700 0.00097 0.00000 -0.00082 -0.00095 0.64605 D52 0.72736 0.00132 0.00000 0.00724 0.00725 0.73460 D53 2.79891 0.00128 0.00000 0.00435 0.00438 2.80329 D54 -1.30531 0.00086 0.00000 0.00549 0.00545 -1.29985 D55 -1.43470 0.00173 0.00000 0.00658 0.00657 -1.42813 D56 0.63685 0.00169 0.00000 0.00369 0.00371 0.64056 D57 2.81582 0.00126 0.00000 0.00483 0.00478 2.82060 D58 0.11883 -0.00041 0.00000 -0.01090 -0.01088 0.10794 D59 -2.94257 -0.00087 0.00000 0.00178 0.00181 -2.94077 D60 3.04291 0.00045 0.00000 -0.00873 -0.00874 3.03417 D61 -0.01849 -0.00002 0.00000 0.00394 0.00395 -0.01454 D62 2.90637 0.00098 0.00000 0.00056 0.00050 2.90687 D63 -0.22691 0.00091 0.00000 0.00122 0.00118 -0.22573 D64 0.02522 -0.00003 0.00000 -0.00290 -0.00290 0.02232 D65 -3.10806 -0.00010 0.00000 -0.00224 -0.00222 -3.11028 D66 -3.03220 -0.00060 0.00000 0.01321 0.01326 -3.01894 D67 0.09989 -0.00062 0.00000 0.01317 0.01322 0.11311 D68 0.00491 0.00005 0.00000 -0.00352 -0.00354 0.00137 D69 3.13700 0.00004 0.00000 -0.00356 -0.00358 3.13342 D70 0.56120 -0.00183 0.00000 -0.01144 -0.01148 0.54972 D71 2.79500 -0.00220 0.00000 -0.01191 -0.01191 2.78309 D72 -1.42262 -0.00232 0.00000 -0.01194 -0.01194 -1.43456 D73 -1.44277 -0.00226 0.00000 -0.01204 -0.01208 -1.45485 D74 0.79102 -0.00264 0.00000 -0.01251 -0.01250 0.77852 D75 2.85659 -0.00275 0.00000 -0.01254 -0.01253 2.84406 D76 2.75311 -0.00223 0.00000 -0.01050 -0.01056 2.74255 D77 -1.29628 -0.00261 0.00000 -0.01097 -0.01098 -1.30727 D78 0.76929 -0.00272 0.00000 -0.01100 -0.01101 0.75827 D79 0.01167 -0.00007 0.00000 0.00161 0.00163 0.01330 D80 -3.12150 -0.00006 0.00000 0.00164 0.00167 -3.11983 D81 -0.02208 0.00006 0.00000 0.00060 0.00059 -0.02149 D82 3.11213 0.00013 0.00000 0.00001 -0.00002 3.11212 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.123439 0.001800 NO RMS Displacement 0.023190 0.001200 NO Predicted change in Energy= 2.163026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040439 -0.140391 0.121998 2 6 0 0.042499 0.047940 1.669654 3 6 0 2.484528 0.068301 0.688192 4 6 0 1.411903 0.043276 -0.456346 5 1 0 -0.438055 -1.114273 -0.130431 6 1 0 -0.700163 0.613773 -0.288864 7 1 0 1.645520 -0.785583 -1.111931 8 1 0 1.486167 0.954198 -1.037983 9 6 0 0.950070 -1.064241 2.087262 10 6 0 2.151617 -1.105740 1.546862 11 1 0 3.483032 0.063019 0.278728 12 1 0 -0.913483 -0.001133 2.167867 13 6 0 2.247810 1.278887 1.652273 14 1 0 2.662059 0.993189 2.610862 15 1 0 2.741293 2.188897 1.336667 16 6 0 0.727039 1.454469 1.795424 17 1 0 0.448252 2.006739 2.682144 18 1 0 0.376392 2.020413 0.940351 19 6 0 2.790161 -2.407507 1.861876 20 6 0 0.686971 -2.345261 2.788236 21 8 0 1.849914 -3.104600 2.625853 22 8 0 3.849721 -2.861205 1.572938 23 8 0 -0.264924 -2.743416 3.377924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561278 0.000000 3 C 2.596071 2.631955 0.000000 4 C 1.574011 2.528866 1.568795 0.000000 5 H 1.081788 2.195900 3.257317 2.206464 0.000000 6 H 1.082961 2.169679 3.375564 2.194160 1.754976 7 H 2.186620 3.316874 2.161827 1.082302 2.326513 8 H 2.207760 3.199497 2.182022 1.083326 2.967297 9 C 2.386812 1.495001 2.365293 2.812441 2.616783 10 C 2.786978 2.407163 1.492152 2.424924 3.085414 11 H 3.532815 3.711087 1.079212 2.197794 4.114407 12 H 2.228718 1.079132 3.706850 3.506549 2.597554 13 C 3.097123 2.525654 1.565569 2.582972 4.014862 14 H 3.844859 2.939637 2.140933 3.445720 4.644005 15 H 3.826099 3.460935 2.232348 3.096104 4.813684 16 C 2.435766 1.569311 2.497236 2.744261 3.415376 17 H 3.376882 2.242023 3.446710 3.825432 4.293813 18 H 2.347876 2.129323 2.884192 2.632890 3.411180 19 C 4.022349 3.689961 2.756913 3.644185 4.007882 20 C 3.535450 2.719187 3.669697 4.093647 3.361492 21 O 4.316163 3.757602 3.771547 4.427294 4.097963 22 O 4.964010 4.792433 3.350900 4.300809 4.933382 23 O 4.174588 3.286999 4.764440 5.027825 3.872032 6 7 8 9 10 6 H 0.000000 7 H 2.852694 0.000000 8 H 2.336045 1.748629 0.000000 9 C 3.344394 3.285747 3.758810 0.000000 10 C 3.802533 2.725402 3.371586 1.318130 0.000000 11 H 4.257300 2.455709 2.552528 3.310197 2.178722 12 H 2.541484 4.233312 4.116850 2.146981 3.316721 13 C 3.591787 3.502230 2.814782 2.713594 2.388893 14 H 4.456108 4.249302 3.833838 2.727285 2.407934 15 H 4.119100 4.005482 2.956143 3.788771 3.353585 16 C 2.662316 3.783404 2.975691 2.545351 2.940386 17 H 3.476506 4.860609 4.003056 3.168064 3.725297 18 H 2.156055 3.700832 2.506436 3.340599 3.645834 19 C 5.092757 3.575523 4.627164 2.289344 1.483769 20 C 4.488715 4.308446 5.115183 1.483778 2.285302 21 O 5.368869 4.403481 5.479950 2.294093 2.291438 22 O 6.020234 4.046631 5.192359 3.449867 2.442518 23 O 4.990539 5.257537 6.019876 2.441648 3.445930 11 12 13 14 15 11 H 0.000000 12 H 4.785636 0.000000 13 C 2.211500 3.449357 0.000000 14 H 2.641602 3.737569 1.082644 0.000000 15 H 2.487724 4.341027 1.082244 1.749162 0.000000 16 C 3.439766 2.224591 1.537551 2.149888 2.192501 17 H 4.331783 2.479990 2.197456 2.435839 2.664870 18 H 3.730998 2.693923 2.135158 3.011656 2.403791 19 C 3.014950 4.427330 3.731967 3.484555 4.626571 20 C 4.462667 2.905383 4.106224 3.882999 5.185160 21 O 4.267304 4.180625 4.507897 4.177521 5.520659 22 O 3.218777 5.587671 4.439907 4.164634 5.175710 23 O 5.615003 3.066754 5.046843 4.808100 6.126319 16 17 18 19 20 16 C 0.000000 17 H 1.081202 0.000000 18 H 1.083696 1.743329 0.000000 19 C 4.379011 5.063887 5.126594 0.000000 20 C 3.927496 4.359833 4.750815 2.299005 0.000000 21 O 4.768182 5.300341 5.592668 1.397736 1.398356 22 O 5.331574 6.041292 6.024481 1.188274 3.427263 23 O 4.594620 4.853524 5.389537 3.427066 1.188429 21 22 23 21 O 0.000000 22 O 2.273126 0.000000 23 O 2.273456 4.494680 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 -1.592293 0.770703 1.367533 2 6 0 -1.116229 1.289605 -0.025913 3 6 0 -1.065748 -1.341785 -0.046584 4 6 0 -1.713395 -0.795845 1.273879 5 1 0 -0.900635 1.060234 2.147307 6 1 0 -2.559269 1.203558 1.592029 7 1 0 -1.194269 -1.247362 2.109353 8 1 0 -2.749363 -1.109004 1.321799 9 6 0 0.220826 0.638564 -0.179080 10 6 0 0.268351 -0.677319 -0.118563 11 1 0 -1.036262 -2.420586 -0.042179 12 1 0 -1.052969 2.364743 -0.093750 13 6 0 -1.801294 -0.776090 -1.307522 14 1 0 -1.077470 -0.780571 -2.112617 15 1 0 -2.648206 -1.372604 -1.620830 16 6 0 -2.191028 0.677319 -0.991651 17 1 0 -2.377780 1.265891 -1.879178 18 1 0 -3.111068 0.657281 -0.419357 19 6 0 1.681680 -1.116076 -0.011035 20 6 0 1.599838 1.179896 -0.096116 21 8 0 2.434933 0.061324 -0.013589 22 8 0 2.172488 -2.194899 0.074077 23 8 0 2.012959 2.294149 -0.084521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848165 0.7997629 0.6115912 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7098216351 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700845767 A.U. after 12 cycles Convg = 0.8956D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002541568 0.001210872 -0.001645250 2 6 0.000196580 0.000716737 0.000488194 3 6 0.001515100 0.000362273 0.001968502 4 6 -0.000391245 -0.000985170 -0.001051112 5 1 0.000744302 -0.000253774 0.000296777 6 1 -0.000576811 -0.001088272 -0.000673207 7 1 0.000153285 0.001034726 -0.001325373 8 1 -0.000660013 0.000172225 0.000939969 9 6 -0.001364409 -0.002403617 -0.002297498 10 6 -0.004161234 -0.001265270 -0.003227496 11 1 0.000559060 -0.002485880 0.001328675 12 1 -0.001576163 0.000892174 -0.002916185 13 6 0.001206118 -0.002365815 0.001921268 14 1 0.002548490 0.004598286 0.000308946 15 1 -0.002476786 -0.000427105 -0.005127232 16 6 -0.000733262 0.000067087 -0.001680177 17 1 0.002125925 -0.004714812 0.003631354 18 1 -0.001619979 0.004215306 0.004131761 19 6 0.001496197 0.001354799 0.002235984 20 6 0.000601190 0.001449274 0.002951727 21 8 0.000143847 0.000211253 0.000390171 22 8 -0.000104435 -0.000142878 -0.000295858 23 8 -0.000167327 -0.000152417 -0.000353941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127232 RMS 0.001947620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002678616 RMS 0.000930921 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 21 22 23 24 26 27 28 29 30 31 32 Eigenvalues --- 0.00457 0.00519 0.00650 0.01514 0.01519 Eigenvalues --- 0.02158 0.02361 0.02401 0.03140 0.03276 Eigenvalues --- 0.04589 0.04654 0.04677 0.04772 0.04918 Eigenvalues --- 0.05011 0.05020 0.05668 0.05834 0.06956 Eigenvalues --- 0.07766 0.07769 0.08276 0.08286 0.09003 Eigenvalues --- 0.09030 0.09450 0.09753 0.11158 0.11182 Eigenvalues --- 0.11550 0.12309 0.14550 0.15411 0.21458 Eigenvalues --- 0.22138 0.23109 0.23419 0.23957 0.25056 Eigenvalues --- 0.25596 0.26362 0.27516 0.27894 0.28810 Eigenvalues --- 0.29954 0.33850 0.35211 0.36300 0.36805 Eigenvalues --- 0.36967 0.37120 0.37369 0.37686 0.37783 Eigenvalues --- 0.37827 0.38062 0.38085 0.38310 0.38531 Eigenvalues --- 0.59552 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00591 -0.00502 0.00019 0.00078 0.00316 R6 R7 R8 R9 R10 1 -0.00071 0.00145 0.00285 -0.00168 -0.00071 R11 R12 R13 R14 R15 1 0.00915 -0.00129 0.00045 0.00088 -0.00012 R16 R17 R18 R19 R20 1 -0.00075 -0.00069 -0.00020 -0.00127 -0.00027 R21 R22 R23 R24 R25 1 0.00006 0.00047 0.00002 -0.00046 0.00011 A1 A2 A3 A4 A5 1 -0.01191 -0.02303 0.03168 -0.00777 0.00668 A6 A7 A8 A9 A10 1 0.00529 -0.03195 0.00863 0.01034 0.00579 A11 A12 A13 A14 A15 1 0.00593 -0.00079 0.03107 0.00438 -0.04130 A16 A17 A18 A19 A20 1 -0.00094 -0.00619 0.01133 -0.00546 0.01681 A21 A22 A23 A24 A25 1 -0.01593 0.03855 -0.03368 0.00167 -0.00573 A26 A27 A28 A29 A30 1 -0.00172 -0.00092 0.00400 -0.00259 0.00045 A31 A32 A33 A34 A35 1 0.00192 0.00763 -0.01679 0.00371 -0.00331 A36 A37 A38 A39 A40 1 0.00634 -0.00427 0.00479 -0.00396 0.00632 A41 A42 A43 A44 A45 1 0.00048 -0.00428 -0.00009 0.00033 -0.00025 A46 A47 A48 A49 D1 1 0.00059 -0.00048 -0.00010 -0.00025 -0.11837 D2 D3 D4 D5 D6 1 -0.10906 -0.11951 -0.14965 -0.14034 -0.15079 D7 D8 D9 D10 D11 1 -0.13709 -0.12777 -0.13822 0.17552 0.23080 D12 D13 D14 D15 D16 1 0.23372 0.21630 0.27158 0.27449 0.21032 D17 D18 D19 D20 D21 1 0.26560 0.26852 -0.00530 0.03782 -0.01184 D22 D23 D24 D25 D26 1 0.03127 -0.00305 0.04007 -0.02449 -0.03313 D27 D28 D29 D30 D31 1 -0.02792 -0.05353 -0.06217 -0.05696 -0.04114 D32 D33 D34 D35 D36 1 -0.04978 -0.04457 -0.13439 -0.17642 -0.18172 D37 D38 D39 D40 D41 1 -0.11304 -0.15507 -0.16037 -0.12556 -0.16759 D42 D43 D44 D45 D46 1 -0.17289 0.01282 0.03494 -0.01416 0.00796 D47 D48 D49 D50 D51 1 -0.02336 -0.00125 -0.03081 -0.02059 -0.01981 D52 D53 D54 D55 D56 1 -0.04690 -0.03667 -0.03590 -0.04797 -0.03774 D57 D58 D59 D60 D61 1 -0.03696 0.03809 0.02205 0.00430 -0.01174 D62 D63 D64 D65 D66 1 -0.03045 -0.03069 0.01054 0.01029 -0.01293 D67 D68 D69 D70 D71 1 -0.01395 0.00860 0.00759 0.06593 0.07368 D72 D73 D74 D75 D76 1 0.07245 0.07412 0.08187 0.08064 0.06770 D77 D78 D79 D80 D81 1 0.07544 0.07422 -0.00167 -0.00078 -0.00493 D82 1 -0.00472 RFO step: Lambda0=4.985078001D-03 Lambda=-8.59051785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.084 Iteration 1 RMS(Cart)= 0.02293804 RMS(Int)= 0.00047476 Iteration 2 RMS(Cart)= 0.00053675 RMS(Int)= 0.00007577 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95039 0.00184 0.00000 0.00191 0.00193 2.95232 R2 2.97445 -0.00069 0.00000 -0.00273 -0.00269 2.97176 R3 2.04428 -0.00011 0.00000 0.00007 0.00007 2.04435 R4 2.04650 -0.00015 0.00000 0.00020 0.00020 2.04670 R5 2.82514 0.00022 0.00000 0.00048 0.00048 2.82563 R6 2.03926 0.00001 0.00000 -0.00017 -0.00017 2.03909 R7 2.96557 0.00038 0.00000 -0.00026 -0.00028 2.96528 R8 2.96459 0.00134 0.00000 0.00029 0.00029 2.96489 R9 2.81976 0.00002 0.00000 -0.00057 -0.00058 2.81918 R10 2.03942 0.00003 0.00000 -0.00017 -0.00017 2.03924 R11 2.95850 0.00058 0.00000 0.00206 0.00206 2.96056 R12 2.04525 0.00004 0.00000 -0.00042 -0.00042 2.04484 R13 2.04719 -0.00041 0.00000 0.00011 0.00011 2.04730 R14 2.49091 -0.00012 0.00000 0.00009 0.00007 2.49098 R15 2.80393 -0.00002 0.00000 -0.00004 -0.00004 2.80389 R16 2.80392 -0.00007 0.00000 -0.00024 -0.00024 2.80368 R17 2.04590 0.00004 0.00000 -0.00019 -0.00019 2.04571 R18 2.04514 0.00001 0.00000 0.00002 0.00002 2.04516 R19 2.90555 0.00059 0.00000 0.00128 0.00126 2.90681 R20 2.04318 0.00002 0.00000 -0.00004 -0.00004 2.04314 R21 2.04789 -0.00053 0.00000 0.00000 0.00000 2.04789 R22 2.64134 0.00005 0.00000 0.00020 0.00021 2.64155 R23 2.24551 0.00003 0.00000 0.00001 0.00001 2.24552 R24 2.64251 0.00000 0.00000 -0.00010 -0.00009 2.64241 R25 2.24581 0.00001 0.00000 0.00002 0.00002 2.24583 A1 1.87668 0.00027 0.00000 -0.00235 -0.00279 1.87389 A2 1.93845 -0.00013 0.00000 -0.00809 -0.00800 1.93045 A3 1.90121 0.00028 0.00000 0.00993 0.01007 1.91128 A4 1.93741 -0.00038 0.00000 -0.00300 -0.00293 1.93448 A5 1.91924 0.00010 0.00000 0.00252 0.00263 1.92187 A6 1.89072 -0.00011 0.00000 0.00131 0.00127 1.89199 A7 1.79201 0.00010 0.00000 -0.00803 -0.00811 1.78390 A8 1.98789 -0.00015 0.00000 0.00138 0.00151 1.98940 A9 1.78312 0.00100 0.00000 0.00538 0.00527 1.78838 A10 1.95519 0.00029 0.00000 0.00254 0.00253 1.95772 A11 1.96013 -0.00094 0.00000 -0.00061 -0.00052 1.95961 A12 1.97163 -0.00025 0.00000 -0.00105 -0.00107 1.97056 A13 1.82837 0.00028 0.00000 0.01141 0.01129 1.83966 A14 1.93447 -0.00004 0.00000 0.00193 0.00203 1.93651 A15 1.93716 0.00035 0.00000 -0.01426 -0.01434 1.92282 A16 2.00524 -0.00004 0.00000 -0.00139 -0.00143 2.00381 A17 1.79292 -0.00064 0.00000 -0.00150 -0.00138 1.79155 A18 1.95770 0.00008 0.00000 0.00332 0.00329 1.96099 A19 1.94407 -0.00008 0.00000 -0.00210 -0.00261 1.94146 A20 1.90961 0.00021 0.00000 0.00566 0.00575 1.91536 A21 1.93761 -0.00035 0.00000 -0.00528 -0.00523 1.93238 A22 1.88237 0.00032 0.00000 0.01296 0.01310 1.89546 A23 1.90860 0.00010 0.00000 -0.01094 -0.01085 1.89775 A24 1.87962 -0.00020 0.00000 0.00035 0.00034 1.87996 A25 2.05136 0.00000 0.00000 -0.00243 -0.00252 2.04884 A26 2.30043 0.00015 0.00000 0.00141 0.00146 2.30189 A27 1.90513 0.00006 0.00000 -0.00012 -0.00011 1.90501 A28 1.99822 0.00036 0.00000 0.00243 0.00233 2.00055 A29 2.36951 -0.00033 0.00000 -0.00145 -0.00142 2.36809 A30 1.91014 0.00003 0.00000 0.00011 0.00011 1.91025 A31 1.85806 0.00012 0.00000 0.00175 0.00177 1.85983 A32 1.98414 -0.00034 0.00000 0.00023 0.00030 1.98443 A33 1.87045 0.00039 0.00000 -0.00329 -0.00342 1.86702 A34 1.88139 0.00008 0.00000 0.00134 0.00131 1.88271 A35 1.90303 0.00017 0.00000 -0.00033 -0.00024 1.90279 A36 1.96290 -0.00038 0.00000 0.00037 0.00036 1.96326 A37 1.89825 0.00015 0.00000 0.00013 0.00010 1.89835 A38 1.99441 -0.00035 0.00000 -0.00051 -0.00049 1.99393 A39 1.83764 0.00033 0.00000 -0.00019 -0.00020 1.83744 A40 1.97113 -0.00002 0.00000 0.00006 0.00011 1.97123 A41 1.88201 0.00001 0.00000 0.00155 0.00151 1.88351 A42 1.87226 -0.00008 0.00000 -0.00093 -0.00094 1.87133 A43 1.83807 -0.00004 0.00000 -0.00006 -0.00006 1.83801 A44 2.30110 0.00001 0.00000 0.00012 0.00012 2.30121 A45 2.14398 0.00003 0.00000 -0.00006 -0.00006 2.14393 A46 1.84055 -0.00006 0.00000 0.00005 0.00004 1.84059 A47 2.29921 0.00001 0.00000 -0.00004 -0.00003 2.29917 A48 2.14340 0.00005 0.00000 -0.00001 0.00000 2.14340 A49 1.93060 0.00002 0.00000 -0.00003 -0.00003 1.93058 D1 -1.08210 0.00039 0.00000 -0.03454 -0.03453 -1.11663 D2 3.08337 0.00005 0.00000 -0.03310 -0.03310 3.05028 D3 0.95151 -0.00023 0.00000 -0.03610 -0.03610 0.91541 D4 1.04077 0.00002 0.00000 -0.04468 -0.04470 0.99607 D5 -1.07694 -0.00033 0.00000 -0.04324 -0.04326 -1.12021 D6 3.07438 -0.00061 0.00000 -0.04625 -0.04626 3.02812 D7 3.12181 -0.00003 0.00000 -0.04170 -0.04167 3.08014 D8 1.00410 -0.00037 0.00000 -0.04026 -0.04024 0.96386 D9 -1.12776 -0.00065 0.00000 -0.04326 -0.04324 -1.17100 D10 0.19399 -0.00020 0.00000 0.05261 0.05258 0.24657 D11 2.27354 0.00029 0.00000 0.07104 0.07099 2.34453 D12 -1.93749 -0.00003 0.00000 0.07181 0.07183 -1.86566 D13 -1.92953 0.00003 0.00000 0.06592 0.06594 -1.86359 D14 0.15001 0.00051 0.00000 0.08435 0.08435 0.23437 D15 2.22217 0.00019 0.00000 0.08513 0.08519 2.30736 D16 2.26168 0.00035 0.00000 0.06456 0.06452 2.32620 D17 -1.94196 0.00084 0.00000 0.08299 0.08293 -1.85903 D18 0.13020 0.00052 0.00000 0.08377 0.08376 0.21397 D19 1.00580 -0.00025 0.00000 -0.00296 -0.00311 1.00269 D20 -1.86155 -0.00131 0.00000 0.00303 0.00293 -1.85862 D21 -3.13748 -0.00021 0.00000 -0.00498 -0.00503 3.14067 D22 0.27836 -0.00127 0.00000 0.00102 0.00101 0.27937 D23 -0.89678 -0.00110 0.00000 -0.00479 -0.00480 -0.90158 D24 2.51906 -0.00216 0.00000 0.00120 0.00124 2.52029 D25 -1.43937 0.00184 0.00000 0.00077 0.00092 -1.43845 D26 2.62367 0.00200 0.00000 0.00098 0.00106 2.62473 D27 0.57384 0.00208 0.00000 0.00252 0.00260 0.57644 D28 0.46885 0.00211 0.00000 -0.00588 -0.00586 0.46298 D29 -1.75130 0.00228 0.00000 -0.00567 -0.00572 -1.75702 D30 2.48205 0.00236 0.00000 -0.00413 -0.00418 2.47787 D31 2.70087 0.00150 0.00000 -0.00380 -0.00373 2.69714 D32 0.48073 0.00167 0.00000 -0.00359 -0.00359 0.47714 D33 -1.56911 0.00174 0.00000 -0.00205 -0.00205 -1.57116 D34 0.83849 -0.00030 0.00000 -0.04237 -0.04241 0.79608 D35 -1.25722 -0.00072 0.00000 -0.05636 -0.05638 -1.31361 D36 2.98664 -0.00072 0.00000 -0.05810 -0.05814 2.92850 D37 3.01092 -0.00019 0.00000 -0.03562 -0.03561 2.97531 D38 0.91521 -0.00061 0.00000 -0.04960 -0.04959 0.86562 D39 -1.12412 -0.00061 0.00000 -0.05135 -0.05135 -1.17546 D40 -1.08464 0.00015 0.00000 -0.04040 -0.04037 -1.12501 D41 3.10284 -0.00027 0.00000 -0.05438 -0.05434 3.04849 D42 1.06351 -0.00027 0.00000 -0.05613 -0.05610 1.00741 D43 -1.06127 0.00038 0.00000 0.00618 0.00634 -1.05493 D44 1.95463 0.00113 0.00000 0.01899 0.01910 1.97373 D45 3.09517 0.00025 0.00000 -0.00351 -0.00344 3.09173 D46 -0.17211 0.00100 0.00000 0.00930 0.00932 -0.16279 D47 0.96432 0.00061 0.00000 -0.00580 -0.00576 0.95856 D48 -2.30297 0.00136 0.00000 0.00701 0.00700 -2.29597 D49 2.68051 0.00142 0.00000 0.00140 0.00131 2.68182 D50 -1.53399 0.00140 0.00000 0.00435 0.00427 -1.52971 D51 0.64605 0.00098 0.00000 0.00251 0.00237 0.64843 D52 0.73460 0.00129 0.00000 -0.00525 -0.00524 0.72936 D53 2.80329 0.00127 0.00000 -0.00231 -0.00228 2.80101 D54 -1.29985 0.00085 0.00000 -0.00414 -0.00418 -1.30403 D55 -1.42813 0.00170 0.00000 -0.00441 -0.00442 -1.43255 D56 0.64056 0.00168 0.00000 -0.00147 -0.00146 0.63910 D57 2.82060 0.00126 0.00000 -0.00330 -0.00335 2.81724 D58 0.10794 -0.00036 0.00000 0.01014 0.01016 0.11810 D59 -2.94077 -0.00088 0.00000 0.00084 0.00087 -2.93990 D60 3.03417 0.00048 0.00000 0.00577 0.00576 3.03993 D61 -0.01454 -0.00003 0.00000 -0.00353 -0.00352 -0.01807 D62 2.90687 0.00097 0.00000 -0.00311 -0.00317 2.90370 D63 -0.22573 0.00090 0.00000 -0.00351 -0.00355 -0.22928 D64 0.02232 -0.00001 0.00000 0.00281 0.00281 0.02513 D65 -3.11028 -0.00009 0.00000 0.00241 0.00243 -3.10784 D66 -3.01894 -0.00067 0.00000 -0.00954 -0.00949 -3.02843 D67 0.11311 -0.00069 0.00000 -0.00957 -0.00952 0.10359 D68 0.00137 0.00007 0.00000 0.00294 0.00293 0.00430 D69 3.13342 0.00005 0.00000 0.00292 0.00290 3.13632 D70 0.54972 -0.00179 0.00000 0.00951 0.00947 0.55919 D71 2.78309 -0.00214 0.00000 0.00899 0.00899 2.79208 D72 -1.43456 -0.00225 0.00000 0.00888 0.00888 -1.42568 D73 -1.45485 -0.00222 0.00000 0.00935 0.00931 -1.44554 D74 0.77852 -0.00257 0.00000 0.00882 0.00883 0.78735 D75 2.84406 -0.00268 0.00000 0.00871 0.00872 2.85278 D76 2.74255 -0.00219 0.00000 0.00766 0.00760 2.75015 D77 -1.30727 -0.00255 0.00000 0.00713 0.00712 -1.30015 D78 0.75827 -0.00265 0.00000 0.00702 0.00701 0.76528 D79 0.01330 -0.00008 0.00000 -0.00110 -0.00108 0.01222 D80 -3.11983 -0.00007 0.00000 -0.00108 -0.00105 -3.12088 D81 -0.02149 0.00006 0.00000 -0.00088 -0.00090 -0.02239 D82 3.11212 0.00012 0.00000 -0.00053 -0.00056 3.11156 Item Value Threshold Converged? Maximum Force 0.002679 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.120896 0.001800 NO RMS Displacement 0.022950 0.001200 NO Predicted change in Energy=-9.636901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036535 -0.157948 0.122119 2 6 0 0.042804 0.050133 1.668466 3 6 0 2.484824 0.060679 0.685231 4 6 0 1.408557 0.065895 -0.456360 5 1 0 -0.394420 -1.152021 -0.110429 6 1 0 -0.724251 0.561627 -0.304841 7 1 0 1.646981 -0.721608 -1.159135 8 1 0 1.467545 1.009227 -0.985857 9 6 0 0.947627 -1.062661 2.091285 10 6 0 2.145871 -1.111109 1.544083 11 1 0 3.482735 0.047639 0.274736 12 1 0 -0.913656 0.008673 2.166254 13 6 0 2.253595 1.272266 1.651158 14 1 0 2.660989 0.983302 2.611589 15 1 0 2.753162 2.179794 1.337954 16 6 0 0.732237 1.454790 1.786314 17 1 0 0.451559 2.014552 2.667698 18 1 0 0.386053 2.015853 0.926219 19 6 0 2.782715 -2.412418 1.863804 20 6 0 0.683307 -2.340211 2.798058 21 8 0 1.843477 -3.103474 2.634680 22 8 0 3.840309 -2.869989 1.573749 23 8 0 -0.267599 -2.733236 3.392783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562300 0.000000 3 C 2.592710 2.632551 0.000000 4 C 1.572589 2.525948 1.568951 0.000000 5 H 1.081822 2.191074 3.223935 2.203115 0.000000 6 H 1.083068 2.178058 3.395490 2.194899 1.755896 7 H 2.189418 3.341302 2.171552 1.082081 2.335029 8 H 2.202763 3.161515 2.174197 1.083384 2.984004 9 C 2.380062 1.495257 2.366823 2.824286 2.580042 10 C 2.773697 2.405586 1.491845 2.435311 3.031858 11 H 3.528572 3.711552 1.079122 2.199329 4.076747 12 H 2.230604 1.079040 3.707533 3.503435 2.607700 13 C 3.102930 2.526165 1.566661 2.571197 3.999042 14 H 3.844028 2.935162 2.143157 3.438390 4.615680 15 H 3.837409 3.462764 2.233540 3.081573 4.806878 16 C 2.441614 1.569161 2.495493 2.723237 3.415032 17 H 3.382006 2.241537 3.447022 3.804319 4.296609 18 H 2.355965 2.129038 2.878475 2.599880 3.423331 19 C 4.008026 3.689096 2.755717 3.662445 3.947199 20 C 3.527193 2.720288 3.670664 4.111760 3.321534 21 O 4.303898 3.757823 3.771411 4.448436 4.043758 22 O 4.948972 4.791360 3.348973 4.319048 4.870400 23 O 4.169262 3.288885 4.765777 5.045844 3.845623 6 7 8 9 10 6 H 0.000000 7 H 2.828295 0.000000 8 H 2.338397 1.748717 0.000000 9 C 3.342889 3.342251 3.745909 0.000000 10 C 3.801863 2.776326 3.369947 1.318167 0.000000 11 H 4.277713 2.453104 2.564125 3.310497 2.177418 12 H 2.539280 4.260092 4.075173 2.148896 3.316883 13 C 3.632975 3.498751 2.764220 2.711300 2.388210 14 H 4.488120 4.260667 3.790329 2.718876 2.406548 15 H 4.172486 3.984623 2.902264 3.786949 3.352810 16 C 2.700375 3.774802 2.902436 2.544987 2.939536 17 H 3.511340 4.853890 3.923184 3.169791 3.728668 18 H 2.205234 3.665014 2.416393 3.339160 3.640962 19 C 5.083972 3.645118 4.643047 2.289353 1.483643 20 C 4.475473 4.382684 5.113880 1.483754 2.285222 21 O 5.354155 4.483852 5.492169 2.294067 2.291367 22 O 6.011680 4.110339 5.218229 3.449911 2.442470 23 O 4.973638 5.332187 6.015750 2.441617 3.445842 11 12 13 14 15 11 H 0.000000 12 H 4.786190 0.000000 13 C 2.214731 3.448692 0.000000 14 H 2.647945 3.731797 1.082542 0.000000 15 H 2.491745 4.341130 1.082253 1.749925 0.000000 16 C 3.439503 2.223640 1.538217 2.150224 2.193353 17 H 4.333941 2.477662 2.198107 2.438894 2.663250 18 H 3.726625 2.693641 2.136860 3.013630 2.408238 19 C 3.011153 4.429031 3.728549 3.479211 4.622315 20 C 4.461590 2.909763 4.102582 3.871916 5.181375 21 O 4.264507 4.184097 4.503623 4.167805 5.515610 22 O 3.213698 5.589091 4.436432 4.161221 5.170861 23 O 5.614312 3.072430 5.043186 4.795784 6.122515 16 17 18 19 20 16 C 0.000000 17 H 1.081181 0.000000 18 H 1.083696 1.742711 0.000000 19 C 4.377871 5.067405 5.121780 0.000000 20 C 3.927856 4.362873 4.750519 2.299035 0.000000 21 O 4.767845 5.304029 5.590209 1.397848 1.398306 22 O 5.330010 6.044758 6.018524 1.188279 3.427281 23 O 4.595648 4.856381 5.391201 3.427115 1.188440 21 22 23 21 O 0.000000 22 O 2.273197 0.000000 23 O 2.273420 4.494718 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 -1.574889 0.769934 1.373908 2 6 0 -1.111358 1.293424 -0.023189 3 6 0 -1.068902 -1.338674 -0.047322 4 6 0 -1.742636 -0.789442 1.258829 5 1 0 -0.849643 1.023803 2.135425 6 1 0 -2.520650 1.227950 1.636192 7 1 0 -1.283553 -1.270441 2.112517 8 1 0 -2.790993 -1.062583 1.250873 9 6 0 0.224203 0.639316 -0.178801 10 6 0 0.266334 -0.676535 -0.113042 11 1 0 -1.039638 -2.417387 -0.042184 12 1 0 -1.048425 2.368557 -0.089934 13 6 0 -1.797241 -0.768326 -1.311700 14 1 0 -1.069252 -0.767279 -2.112904 15 1 0 -2.642744 -1.363153 -1.631975 16 6 0 -2.188371 0.683645 -0.987802 17 1 0 -2.378747 1.276093 -1.871949 18 1 0 -3.106676 0.661205 -0.412815 19 6 0 1.677910 -1.120942 -0.007452 20 6 0 1.605365 1.175212 -0.096748 21 8 0 2.435989 0.053479 -0.012847 22 8 0 2.164547 -2.201615 0.078210 23 8 0 2.022943 2.287832 -0.087028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865171 0.7994624 0.6113829 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8159513698 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700944945 A.U. after 12 cycles Convg = 0.7194D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002539618 0.000802674 -0.001429248 2 6 0.000383933 0.000572488 0.000442796 3 6 0.001316130 0.000561286 0.001941098 4 6 -0.000295607 -0.000511587 -0.000982356 5 1 0.000180156 0.000093207 -0.000188095 6 1 -0.000185859 -0.000531721 -0.000239382 7 1 0.000153060 0.000527342 -0.000602255 8 1 -0.000536721 -0.000280314 0.000198337 9 6 -0.001312237 -0.002342270 -0.002437209 10 6 -0.003851835 -0.001321316 -0.003196529 11 1 0.000553124 -0.002143554 0.001347378 12 1 -0.001545372 0.000582894 -0.002900956 13 6 0.000989147 -0.002586465 0.002028142 14 1 0.002605959 0.004640958 0.000326540 15 1 -0.002461544 -0.000420693 -0.005162209 16 6 -0.000930408 0.000134230 -0.001758912 17 1 0.002107193 -0.004737622 0.003706787 18 1 -0.001624129 0.004279080 0.004052439 19 6 0.001424599 0.001295206 0.002148294 20 6 0.000615729 0.001471884 0.002961338 21 8 0.000145598 0.000206388 0.000380014 22 8 -0.000102707 -0.000137642 -0.000282845 23 8 -0.000167828 -0.000154455 -0.000353169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162209 RMS 0.001909072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002699443 RMS 0.000915924 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 20 21 22 23 24 26 27 28 29 30 31 32 33 Eigenvalues --- 0.00456 0.00525 0.00624 0.01514 0.01519 Eigenvalues --- 0.02167 0.02359 0.02405 0.03140 0.03276 Eigenvalues --- 0.04597 0.04654 0.04678 0.04774 0.04913 Eigenvalues --- 0.05011 0.05020 0.05665 0.05834 0.06956 Eigenvalues --- 0.07765 0.07770 0.08276 0.08286 0.09003 Eigenvalues --- 0.09026 0.09453 0.09752 0.11163 0.11185 Eigenvalues --- 0.11554 0.12325 0.14553 0.15417 0.21466 Eigenvalues --- 0.22128 0.23108 0.23401 0.23942 0.24966 Eigenvalues --- 0.25595 0.26350 0.27503 0.27860 0.28743 Eigenvalues --- 0.29948 0.33840 0.35204 0.36303 0.36805 Eigenvalues --- 0.36967 0.37120 0.37370 0.37682 0.37783 Eigenvalues --- 0.37825 0.38062 0.38085 0.38310 0.38531 Eigenvalues --- 0.59519 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00603 -0.00500 0.00021 0.00077 0.00318 R6 R7 R8 R9 R10 1 -0.00069 0.00119 0.00260 -0.00191 -0.00068 R11 R12 R13 R14 R15 1 0.00841 -0.00132 0.00049 0.00078 -0.00008 R16 R17 R18 R19 R20 1 -0.00078 -0.00064 -0.00016 -0.00092 -0.00025 R21 R22 R23 R24 R25 1 0.00002 0.00051 0.00002 -0.00048 0.00011 A1 A2 A3 A4 A5 1 -0.01467 -0.02262 0.03277 -0.00729 0.00764 A6 A7 A8 A9 A10 1 0.00473 -0.03244 0.00909 0.01073 0.00584 A11 A12 A13 A14 A15 1 0.00586 -0.00115 0.03101 0.00529 -0.04254 A16 A17 A18 A19 A20 1 -0.00154 -0.00511 0.01099 -0.00903 0.01761 A21 A22 A23 A24 A25 1 -0.01568 0.03981 -0.03336 0.00170 -0.00651 A26 A27 A28 A29 A30 1 -0.00129 -0.00093 0.00361 -0.00250 0.00049 A31 A32 A33 A34 A35 1 0.00228 0.00737 -0.01684 0.00363 -0.00251 A36 A37 A38 A39 A40 1 0.00564 -0.00446 0.00422 -0.00313 0.00620 A41 A42 A43 A44 A45 1 0.00073 -0.00435 -0.00014 0.00037 -0.00024 A46 A47 A48 A49 D1 1 0.00056 -0.00046 -0.00010 -0.00024 -0.11863 D2 D3 D4 D5 D6 1 -0.10933 -0.12001 -0.15012 -0.14082 -0.15150 D7 D8 D9 D10 D11 1 -0.13759 -0.12829 -0.13897 0.17609 0.23166 D12 D13 D14 D15 D16 1 0.23514 0.21733 0.27290 0.27638 0.21114 D17 D18 D19 D20 D21 1 0.26671 0.27020 -0.00645 0.03765 -0.01270 D22 D23 D24 D25 D26 1 0.03140 -0.00439 0.03971 -0.02073 -0.02860 D27 D28 D29 D30 D31 1 -0.02353 -0.05017 -0.05804 -0.05297 -0.03807 D32 D33 D34 D35 D36 1 -0.04594 -0.04088 -0.13555 -0.17780 -0.18344 D37 D38 D39 D40 D41 1 -0.11383 -0.15608 -0.16171 -0.12674 -0.16900 D42 D43 D44 D45 D46 1 -0.17463 0.01440 0.03545 -0.01374 0.00731 D47 D48 D49 D50 D51 1 -0.02293 -0.00188 -0.02789 -0.01762 -0.01796 D52 D53 D54 D55 D56 1 -0.04402 -0.03375 -0.03409 -0.04487 -0.03459 D57 D58 D59 D60 D61 1 -0.03493 0.03786 0.02254 0.00346 -0.01186 D62 D63 D64 D65 D66 1 -0.03136 -0.03157 0.01071 0.01050 -0.01182 D67 D68 D69 D70 D71 1 -0.01294 0.00863 0.00751 0.06233 0.06906 D72 D73 D74 D75 D76 1 0.06785 0.06969 0.07643 0.07521 0.06326 D77 D78 D79 D80 D81 1 0.06999 0.06878 -0.00158 -0.00059 -0.00509 D82 1 -0.00490 RFO step: Lambda0=5.714081238D-03 Lambda=-8.23723187D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.02266521 RMS(Int)= 0.00047679 Iteration 2 RMS(Cart)= 0.00053797 RMS(Int)= 0.00007486 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95232 0.00168 0.00000 0.00192 0.00195 2.95427 R2 2.97176 -0.00064 0.00000 -0.00330 -0.00325 2.96851 R3 2.04435 -0.00010 0.00000 0.00007 0.00007 2.04442 R4 2.04670 -0.00014 0.00000 0.00019 0.00019 2.04689 R5 2.82563 0.00019 0.00000 0.00006 0.00006 2.82569 R6 2.03909 0.00001 0.00000 -0.00014 -0.00014 2.03895 R7 2.96528 0.00034 0.00000 -0.00078 -0.00080 2.96448 R8 2.96489 0.00122 0.00000 -0.00006 -0.00006 2.96483 R9 2.81918 0.00001 0.00000 -0.00063 -0.00064 2.81854 R10 2.03924 0.00002 0.00000 -0.00014 -0.00014 2.03911 R11 2.96056 0.00052 0.00000 0.00156 0.00157 2.96213 R12 2.04484 0.00004 0.00000 -0.00042 -0.00042 2.04441 R13 2.04730 -0.00037 0.00000 0.00010 0.00010 2.04740 R14 2.49098 -0.00012 0.00000 -0.00010 -0.00013 2.49085 R15 2.80389 -0.00001 0.00000 -0.00006 -0.00006 2.80383 R16 2.80368 -0.00006 0.00000 -0.00023 -0.00023 2.80345 R17 2.04571 0.00003 0.00000 -0.00020 -0.00020 2.04550 R18 2.04516 0.00000 0.00000 0.00006 0.00006 2.04522 R19 2.90681 0.00056 0.00000 0.00222 0.00221 2.90902 R20 2.04314 0.00002 0.00000 -0.00001 -0.00001 2.04313 R21 2.04789 -0.00048 0.00000 0.00006 0.00006 2.04794 R22 2.64155 0.00005 0.00000 0.00025 0.00026 2.64181 R23 2.24552 0.00003 0.00000 0.00001 0.00001 2.24553 R24 2.64241 0.00000 0.00000 -0.00006 -0.00006 2.64236 R25 2.24583 0.00001 0.00000 0.00001 0.00001 2.24584 A1 1.87389 0.00028 0.00000 -0.00243 -0.00286 1.87103 A2 1.93045 -0.00011 0.00000 -0.00835 -0.00827 1.92218 A3 1.91128 0.00022 0.00000 0.01012 0.01025 1.92154 A4 1.93448 -0.00034 0.00000 -0.00309 -0.00302 1.93146 A5 1.92187 0.00007 0.00000 0.00290 0.00300 1.92488 A6 1.89199 -0.00011 0.00000 0.00104 0.00101 1.89300 A7 1.78390 0.00016 0.00000 -0.00699 -0.00707 1.77684 A8 1.98940 -0.00016 0.00000 0.00080 0.00092 1.99032 A9 1.78838 0.00092 0.00000 0.00620 0.00608 1.79446 A10 1.95772 0.00026 0.00000 0.00293 0.00291 1.96063 A11 1.95961 -0.00088 0.00000 -0.00155 -0.00146 1.95814 A12 1.97056 -0.00024 0.00000 -0.00163 -0.00164 1.96892 A13 1.83966 0.00023 0.00000 0.01221 0.01209 1.85176 A14 1.93651 -0.00003 0.00000 0.00248 0.00259 1.93909 A15 1.92282 0.00036 0.00000 -0.01542 -0.01551 1.90730 A16 2.00381 -0.00004 0.00000 -0.00216 -0.00221 2.00160 A17 1.79155 -0.00057 0.00000 -0.00077 -0.00062 1.79092 A18 1.96099 0.00006 0.00000 0.00310 0.00307 1.96406 A19 1.94146 -0.00006 0.00000 -0.00344 -0.00395 1.93751 A20 1.91536 0.00017 0.00000 0.00610 0.00620 1.92157 A21 1.93238 -0.00030 0.00000 -0.00534 -0.00531 1.92707 A22 1.89546 0.00025 0.00000 0.01381 0.01396 1.90942 A23 1.89775 0.00013 0.00000 -0.01107 -0.01100 1.88675 A24 1.87996 -0.00018 0.00000 0.00030 0.00030 1.88026 A25 2.04884 0.00001 0.00000 -0.00303 -0.00310 2.04574 A26 2.30189 0.00016 0.00000 0.00256 0.00261 2.30450 A27 1.90501 0.00005 0.00000 0.00001 0.00002 1.90504 A28 2.00055 0.00033 0.00000 0.00290 0.00280 2.00336 A29 2.36809 -0.00031 0.00000 -0.00180 -0.00179 2.36630 A30 1.91025 0.00003 0.00000 0.00009 0.00008 1.91033 A31 1.85983 0.00012 0.00000 0.00269 0.00270 1.86254 A32 1.98443 -0.00035 0.00000 -0.00108 -0.00102 1.98342 A33 1.86702 0.00041 0.00000 -0.00240 -0.00253 1.86450 A34 1.88271 0.00007 0.00000 0.00135 0.00133 1.88404 A35 1.90279 0.00016 0.00000 0.00040 0.00049 1.90328 A36 1.96326 -0.00037 0.00000 -0.00072 -0.00074 1.96252 A37 1.89835 0.00015 0.00000 0.00081 0.00080 1.89915 A38 1.99393 -0.00034 0.00000 -0.00155 -0.00153 1.99240 A39 1.83744 0.00031 0.00000 0.00025 0.00023 1.83767 A40 1.97123 -0.00004 0.00000 -0.00102 -0.00098 1.97025 A41 1.88351 0.00002 0.00000 0.00242 0.00238 1.88589 A42 1.87133 -0.00006 0.00000 -0.00059 -0.00059 1.87073 A43 1.83801 -0.00004 0.00000 -0.00009 -0.00009 1.83791 A44 2.30121 0.00001 0.00000 0.00013 0.00013 2.30134 A45 2.14393 0.00003 0.00000 -0.00004 -0.00003 2.14389 A46 1.84059 -0.00006 0.00000 -0.00006 -0.00007 1.84052 A47 2.29917 0.00001 0.00000 0.00003 0.00004 2.29921 A48 2.14340 0.00005 0.00000 0.00003 0.00003 2.14343 A49 1.93058 0.00002 0.00000 0.00000 -0.00001 1.93057 D1 -1.11663 0.00053 0.00000 -0.03327 -0.03327 -1.14990 D2 3.05028 0.00019 0.00000 -0.03268 -0.03268 3.01760 D3 0.91541 -0.00005 0.00000 -0.03525 -0.03525 0.88016 D4 0.99607 0.00022 0.00000 -0.04351 -0.04353 0.95254 D5 -1.12021 -0.00011 0.00000 -0.04292 -0.04294 -1.16314 D6 3.02812 -0.00035 0.00000 -0.04549 -0.04551 2.98261 D7 3.08014 0.00015 0.00000 -0.04100 -0.04098 3.03916 D8 0.96386 -0.00018 0.00000 -0.04041 -0.04039 0.92347 D9 -1.17100 -0.00042 0.00000 -0.04298 -0.04296 -1.21396 D10 0.24657 -0.00043 0.00000 0.05138 0.05135 0.29792 D11 2.34453 -0.00004 0.00000 0.07046 0.07041 2.41494 D12 -1.86566 -0.00034 0.00000 0.07137 0.07138 -1.79428 D13 -1.86359 -0.00027 0.00000 0.06497 0.06498 -1.79861 D14 0.23437 0.00011 0.00000 0.08404 0.08404 0.31841 D15 2.30736 -0.00019 0.00000 0.08495 0.08501 2.39237 D16 2.32620 0.00004 0.00000 0.06376 0.06371 2.38991 D17 -1.85903 0.00042 0.00000 0.08283 0.08277 -1.77625 D18 0.21397 0.00012 0.00000 0.08375 0.08374 0.29771 D19 1.00269 -0.00024 0.00000 -0.00404 -0.00419 0.99850 D20 -1.85862 -0.00133 0.00000 -0.00159 -0.00169 -1.86031 D21 3.14067 -0.00019 0.00000 -0.00591 -0.00598 3.13470 D22 0.27937 -0.00128 0.00000 -0.00347 -0.00348 0.27589 D23 -0.90158 -0.00104 0.00000 -0.00699 -0.00700 -0.90859 D24 2.52029 -0.00213 0.00000 -0.00454 -0.00450 2.51579 D25 -1.43845 0.00178 0.00000 0.00568 0.00582 -1.43263 D26 2.62473 0.00197 0.00000 0.00758 0.00765 2.63239 D27 0.57644 0.00203 0.00000 0.00898 0.00905 0.58549 D28 0.46298 0.00209 0.00000 0.00026 0.00028 0.46326 D29 -1.75702 0.00229 0.00000 0.00215 0.00211 -1.75491 D30 2.47787 0.00235 0.00000 0.00355 0.00351 2.48138 D31 2.69714 0.00150 0.00000 0.00158 0.00164 2.69878 D32 0.47714 0.00170 0.00000 0.00347 0.00347 0.48061 D33 -1.57116 0.00176 0.00000 0.00487 0.00487 -1.56629 D34 0.79608 -0.00011 0.00000 -0.04273 -0.04276 0.75332 D35 -1.31361 -0.00045 0.00000 -0.05718 -0.05721 -1.37082 D36 2.92850 -0.00044 0.00000 -0.05908 -0.05911 2.86938 D37 2.97531 -0.00003 0.00000 -0.03585 -0.03583 2.93948 D38 0.86562 -0.00037 0.00000 -0.05030 -0.05028 0.81534 D39 -1.17546 -0.00037 0.00000 -0.05219 -0.05218 -1.22765 D40 -1.12501 0.00028 0.00000 -0.04126 -0.04122 -1.16623 D41 3.04849 -0.00006 0.00000 -0.05572 -0.05567 2.99282 D42 1.00741 -0.00005 0.00000 -0.05761 -0.05757 0.94984 D43 -1.05493 0.00035 0.00000 0.00764 0.00780 -1.04713 D44 1.97373 0.00105 0.00000 0.02320 0.02331 1.99704 D45 3.09173 0.00025 0.00000 -0.00298 -0.00291 3.08882 D46 -0.16279 0.00096 0.00000 0.01258 0.01260 -0.15019 D47 0.95856 0.00060 0.00000 -0.00508 -0.00504 0.95352 D48 -2.29597 0.00130 0.00000 0.01048 0.01047 -2.28550 D49 2.68182 0.00144 0.00000 0.00802 0.00792 2.68973 D50 -1.52971 0.00141 0.00000 0.01084 0.01076 -1.51895 D51 0.64843 0.00100 0.00000 0.00740 0.00726 0.65568 D52 0.72936 0.00132 0.00000 0.00054 0.00055 0.72991 D53 2.80101 0.00129 0.00000 0.00337 0.00339 2.80441 D54 -1.30403 0.00088 0.00000 -0.00007 -0.00011 -1.30414 D55 -1.43255 0.00171 0.00000 0.00196 0.00195 -1.43060 D56 0.63910 0.00167 0.00000 0.00479 0.00480 0.64390 D57 2.81724 0.00126 0.00000 0.00135 0.00129 2.81853 D58 0.11810 -0.00040 0.00000 0.00928 0.00930 0.12740 D59 -2.93990 -0.00089 0.00000 -0.00206 -0.00203 -2.94193 D60 3.03993 0.00048 0.00000 0.00789 0.00789 3.04782 D61 -0.01807 -0.00002 0.00000 -0.00344 -0.00344 -0.02151 D62 2.90370 0.00099 0.00000 -0.00015 -0.00020 2.90350 D63 -0.22928 0.00092 0.00000 -0.00063 -0.00067 -0.22995 D64 0.02513 -0.00003 0.00000 0.00257 0.00257 0.02771 D65 -3.10784 -0.00010 0.00000 0.00208 0.00210 -3.10574 D66 -3.02843 -0.00064 0.00000 -0.01209 -0.01203 -3.04046 D67 0.10359 -0.00065 0.00000 -0.01196 -0.01192 0.09167 D68 0.00430 0.00006 0.00000 0.00305 0.00303 0.00733 D69 3.13632 0.00004 0.00000 0.00317 0.00315 3.13947 D70 0.55919 -0.00181 0.00000 0.00310 0.00306 0.56225 D71 2.79208 -0.00217 0.00000 0.00092 0.00092 2.79301 D72 -1.42568 -0.00226 0.00000 0.00116 0.00116 -1.42451 D73 -1.44554 -0.00225 0.00000 0.00101 0.00097 -1.44456 D74 0.78735 -0.00261 0.00000 -0.00117 -0.00116 0.78619 D75 2.85278 -0.00270 0.00000 -0.00093 -0.00092 2.85186 D76 2.75015 -0.00221 0.00000 -0.00049 -0.00056 2.74959 D77 -1.30015 -0.00257 0.00000 -0.00268 -0.00269 -1.30284 D78 0.76528 -0.00266 0.00000 -0.00244 -0.00245 0.76283 D79 0.01222 -0.00008 0.00000 -0.00136 -0.00134 0.01088 D80 -3.12088 -0.00006 0.00000 -0.00147 -0.00144 -3.12233 D81 -0.02239 0.00007 0.00000 -0.00057 -0.00059 -0.02298 D82 3.11156 0.00013 0.00000 -0.00015 -0.00017 3.11138 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.127554 0.001800 NO RMS Displacement 0.022673 0.001200 NO Predicted change in Energy=-1.111480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031668 -0.173877 0.119952 2 6 0 0.042452 0.051269 1.665212 3 6 0 2.484411 0.051620 0.681182 4 6 0 1.405497 0.088806 -0.457266 5 1 0 -0.350058 -1.185422 -0.094117 6 1 0 -0.744919 0.511012 -0.322146 7 1 0 1.647024 -0.654109 -1.205701 8 1 0 1.450132 1.061806 -0.931731 9 6 0 0.943632 -1.062344 2.093732 10 6 0 2.138752 -1.117415 1.540521 11 1 0 3.481984 0.029634 0.270437 12 1 0 -0.915402 0.017385 2.160724 13 6 0 2.259282 1.265154 1.647452 14 1 0 2.664491 0.976911 2.608901 15 1 0 2.761533 2.170350 1.331690 16 6 0 0.737150 1.453138 1.779657 17 1 0 0.457746 2.014820 2.660218 18 1 0 0.392040 2.014224 0.919109 19 6 0 2.775408 -2.416737 1.868038 20 6 0 0.679267 -2.335093 2.809030 21 8 0 1.837613 -3.101287 2.646684 22 8 0 3.831836 -2.877383 1.578580 23 8 0 -0.270320 -2.722709 3.409398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563335 0.000000 3 C 2.587757 2.632770 0.000000 4 C 1.570868 2.522739 1.568918 0.000000 5 H 1.081860 2.186026 3.188350 2.199433 0.000000 6 H 1.083167 2.186529 3.412665 2.195633 1.756645 7 H 2.192256 3.363681 2.181650 1.081856 2.346540 8 H 2.197426 3.121997 2.166032 1.083438 2.998719 9 C 2.374109 1.495289 2.368589 2.836557 2.544693 10 C 2.760255 2.403298 1.491505 2.446178 2.978396 11 H 3.522757 3.711637 1.079049 2.201103 4.036559 12 H 2.232111 1.078964 3.707957 3.499363 2.617378 13 C 3.106851 2.527482 1.567490 2.557847 3.980834 14 H 3.845576 2.936400 2.145855 3.431498 4.590152 15 H 3.842614 3.463400 2.233601 3.061376 4.793342 16 C 2.448036 1.568737 2.494759 2.704055 3.413949 17 H 3.388639 2.240098 3.446463 3.785032 4.298891 18 H 2.367692 2.128867 2.878617 2.574633 3.437306 19 C 3.995736 3.687986 2.754286 3.682587 3.890338 20 C 3.522417 2.721870 3.671876 4.131753 3.287783 21 O 4.295151 3.758258 3.771256 4.471905 3.996053 22 O 4.935910 4.789983 3.346630 4.339363 4.811329 23 O 4.168208 3.291651 4.767453 5.065972 3.826778 6 7 8 9 10 6 H 0.000000 7 H 2.803493 0.000000 8 H 2.343762 1.748768 0.000000 9 C 3.341125 3.398187 3.731217 0.000000 10 C 3.799587 2.828106 3.366784 1.318100 0.000000 11 H 4.295299 2.452258 2.576628 3.310597 2.175571 12 H 2.537198 4.283661 4.031110 2.150886 3.316667 13 C 3.670596 3.492694 2.710767 2.710599 2.388011 14 H 4.520196 4.271610 3.744055 2.717594 2.409158 15 H 4.217082 3.957026 2.841076 3.786262 3.352740 16 C 2.738924 3.765730 2.830744 2.543409 2.937587 17 H 3.549977 4.845915 3.846448 3.166375 3.726983 18 H 2.256775 3.634529 2.335009 3.339051 3.639274 19 C 5.075562 3.718599 4.657824 2.289262 1.483521 20 C 4.464626 4.458736 5.111404 1.483721 2.285158 21 O 5.341548 4.567919 5.503321 2.293959 2.291295 22 O 6.003388 4.179542 5.243223 3.449851 2.442431 23 O 4.960506 5.408739 6.010650 2.441612 3.445765 11 12 13 14 15 11 H 0.000000 12 H 4.786475 0.000000 13 C 2.217584 3.449492 0.000000 14 H 2.652177 3.733254 1.082433 0.000000 15 H 2.495591 4.340783 1.082285 1.750708 0.000000 16 C 3.440672 2.222054 1.539384 2.151530 2.193900 17 H 4.335670 2.474829 2.198460 2.439182 2.663946 18 H 3.729226 2.690423 2.139669 3.015866 2.410206 19 C 3.006046 4.430879 3.724428 3.475346 4.618358 20 C 4.460001 2.915034 4.099693 3.866592 5.178549 21 O 4.260654 4.188242 4.499120 4.161353 5.511170 22 O 3.206927 5.590603 4.431509 4.156902 5.165860 23 O 5.613222 3.079518 5.040475 4.789687 6.119724 16 17 18 19 20 16 C 0.000000 17 H 1.081176 0.000000 18 H 1.083726 1.742349 0.000000 19 C 4.374727 5.063379 5.119992 0.000000 20 C 3.926022 4.358092 4.750880 2.299116 0.000000 21 O 4.765034 5.298941 5.589513 1.397983 1.398276 22 O 5.326436 6.040536 6.016221 1.188285 3.427357 23 O 4.594426 4.851344 5.392476 3.427224 1.188446 21 22 23 21 O 0.000000 22 O 2.273303 0.000000 23 O 2.273420 4.494831 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 -1.561254 0.767917 1.379382 2 6 0 -1.106025 1.297353 -0.019360 3 6 0 -1.072155 -1.335053 -0.047077 4 6 0 -1.774441 -0.782382 1.242439 5 1 0 -0.806573 0.985260 2.123450 6 1 0 -2.484888 1.249196 1.676909 7 1 0 -1.379674 -1.290191 2.112325 8 1 0 -2.830714 -1.014172 1.176116 9 6 0 0.228150 0.640519 -0.175673 10 6 0 0.264184 -0.675206 -0.105266 11 1 0 -1.042237 -2.413671 -0.041160 12 1 0 -1.043702 2.372618 -0.083284 13 6 0 -1.792792 -0.761088 -1.315254 14 1 0 -1.062649 -0.759731 -2.114348 15 1 0 -2.639591 -1.352653 -1.638243 16 6 0 -2.181665 0.691864 -0.987512 17 1 0 -2.366866 1.287062 -1.870904 18 1 0 -3.102105 0.672383 -0.415784 19 6 0 1.673852 -1.126131 -0.003579 20 6 0 1.611791 1.170281 -0.096190 21 8 0 2.437390 0.044891 -0.012166 22 8 0 2.155803 -2.208965 0.081358 23 8 0 2.034449 2.281006 -0.088759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882678 0.7989953 0.6110517 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9063229275 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701045171 A.U. after 12 cycles Convg = 0.7908D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002579446 0.000472546 -0.001423268 2 6 0.000413545 0.000445897 0.000439507 3 6 0.001295838 0.000820036 0.001784701 4 6 -0.000397598 -0.000154059 -0.000823112 5 1 -0.000381495 0.000389149 -0.000743514 6 1 0.000182413 0.000047305 0.000158738 7 1 0.000147183 -0.000085260 0.000072407 8 1 -0.000439163 -0.000736143 -0.000675688 9 6 -0.001255180 -0.002248243 -0.002461484 10 6 -0.003392376 -0.001300837 -0.003007290 11 1 0.000547069 -0.001758776 0.001351039 12 1 -0.001485870 0.000262386 -0.002832363 13 6 0.000769664 -0.002742509 0.002119939 14 1 0.002584882 0.004576279 0.000323911 15 1 -0.002405133 -0.000431758 -0.005092535 16 6 -0.001102233 0.000253495 -0.001659021 17 1 0.002064687 -0.004701393 0.003681262 18 1 -0.001559580 0.004270248 0.004088677 19 6 0.001327318 0.001231140 0.002025309 20 6 0.000622579 0.001477316 0.002920604 21 8 0.000144902 0.000203782 0.000360713 22 8 -0.000102760 -0.000134574 -0.000263260 23 8 -0.000158138 -0.000156028 -0.000345272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005092535 RMS 0.001868743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002692714 RMS 0.000920425 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 19 20 21 23 24 25 26 27 29 30 31 32 33 34 Eigenvalues --- 0.00495 0.00535 0.00672 0.01514 0.01519 Eigenvalues --- 0.02176 0.02358 0.02405 0.03138 0.03277 Eigenvalues --- 0.04602 0.04654 0.04677 0.04777 0.04919 Eigenvalues --- 0.05011 0.05021 0.05665 0.05835 0.06956 Eigenvalues --- 0.07763 0.07770 0.08276 0.08286 0.09002 Eigenvalues --- 0.09023 0.09460 0.09751 0.11170 0.11190 Eigenvalues --- 0.11557 0.12339 0.14562 0.15437 0.21483 Eigenvalues --- 0.22122 0.23107 0.23400 0.23931 0.24861 Eigenvalues --- 0.25593 0.26339 0.27498 0.27849 0.28677 Eigenvalues --- 0.29946 0.33835 0.35199 0.36310 0.36806 Eigenvalues --- 0.36968 0.37120 0.37372 0.37680 0.37785 Eigenvalues --- 0.37824 0.38061 0.38084 0.38309 0.38531 Eigenvalues --- 0.59487 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00660 -0.01323 0.00025 0.00049 -0.00093 R6 R7 R8 R9 R10 1 -0.00038 -0.00292 -0.00152 -0.00187 -0.00041 R11 R12 R13 R14 R15 1 0.00454 -0.00139 0.00034 -0.00072 -0.00034 R16 R17 R18 R19 R20 1 -0.00078 -0.00063 0.00030 0.00992 0.00000 R21 R22 R23 R24 R25 1 0.00002 0.00085 0.00004 0.00002 0.00001 A1 A2 A3 A4 A5 1 -0.00838 -0.02832 0.03414 -0.01050 0.01031 A6 A7 A8 A9 A10 1 0.00289 -0.01903 0.00080 0.02271 0.01050 A11 A12 A13 A14 A15 1 -0.00936 -0.00607 0.04250 0.00981 -0.05295 A16 A17 A18 A19 A20 1 -0.00891 -0.00282 0.01020 -0.01465 0.02077 A21 A22 A23 A24 A25 1 -0.01782 0.04763 -0.03616 0.00031 -0.01141 A26 A27 A28 A29 A30 1 0.01442 0.00043 0.01087 -0.00604 0.00018 A31 A32 A33 A34 A35 1 0.00952 -0.00502 -0.00550 0.00428 0.00209 A36 A37 A38 A39 A40 1 -0.00440 0.00432 -0.00684 0.00156 -0.00596 A41 A42 A43 A44 A45 1 0.00974 -0.00140 -0.00041 0.00054 -0.00012 A46 A47 A48 A49 D1 1 -0.00057 0.00057 0.00002 0.00017 -0.10451 D2 D3 D4 D5 D6 1 -0.10529 -0.11358 -0.13859 -0.13937 -0.14766 D7 D8 D9 D10 D11 1 -0.13134 -0.13212 -0.14041 0.16471 0.22895 D12 D13 D14 D15 D16 1 0.23124 0.21033 0.27456 0.27685 0.20679 D17 D18 D19 D20 D21 1 0.27102 0.27331 -0.01776 -0.03425 -0.02325 D22 D23 D24 D25 D26 1 -0.03974 -0.03062 -0.04711 0.03197 0.04164 D27 D28 D29 D30 D31 1 0.04603 0.01818 0.02785 0.03224 0.01950 D32 D33 D34 D35 D36 1 0.02917 0.03356 -0.14183 -0.19019 -0.19627 D37 D38 D39 D40 D41 1 -0.11799 -0.16635 -0.17243 -0.13589 -0.18425 D42 D43 D44 D45 D46 1 -0.19033 0.03013 0.10661 -0.00791 0.06857 D47 D48 D49 D50 D51 1 -0.01360 0.06287 0.03936 0.04805 0.03498 D52 D53 D54 D55 D56 1 0.01317 0.02186 0.00879 0.02023 0.02892 D57 D58 D59 D60 D61 1 0.01584 0.02858 -0.02761 0.04423 -0.01196 D62 D63 D64 D65 D66 1 0.02136 0.01828 0.00755 0.00447 -0.06215 D67 D68 D69 D70 D71 1 -0.06097 0.01192 0.01311 -0.00595 -0.01609 D72 D73 D74 D75 D76 1 -0.01500 -0.01524 -0.02537 -0.02428 -0.01922 D77 D78 D79 D80 D81 1 -0.02935 -0.02826 -0.00695 -0.00801 0.00026 D82 1 0.00300 RFO step: Lambda0=5.084125382D-03 Lambda=-8.41636646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.02288405 RMS(Int)= 0.00047846 Iteration 2 RMS(Cart)= 0.00054329 RMS(Int)= 0.00007480 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95427 0.00179 0.00000 -0.00202 -0.00199 2.95229 R2 2.96851 -0.00068 0.00000 0.00336 0.00341 2.97192 R3 2.04442 -0.00010 0.00000 -0.00007 -0.00007 2.04434 R4 2.04689 -0.00015 0.00000 -0.00017 -0.00017 2.04672 R5 2.82569 0.00020 0.00000 -0.00010 -0.00010 2.82558 R6 2.03895 0.00001 0.00000 0.00014 0.00014 2.03909 R7 2.96448 0.00038 0.00000 0.00046 0.00043 2.96491 R8 2.96483 0.00130 0.00000 0.00017 0.00016 2.96499 R9 2.81854 0.00001 0.00000 0.00057 0.00056 2.81909 R10 2.03911 0.00003 0.00000 0.00015 0.00015 2.03926 R11 2.96213 0.00052 0.00000 -0.00176 -0.00175 2.96037 R12 2.04441 0.00004 0.00000 0.00042 0.00042 2.04483 R13 2.04740 -0.00038 0.00000 -0.00012 -0.00012 2.04728 R14 2.49085 -0.00007 0.00000 0.00008 0.00006 2.49091 R15 2.80383 -0.00001 0.00000 0.00009 0.00008 2.80391 R16 2.80345 -0.00006 0.00000 0.00025 0.00025 2.80370 R17 2.04550 0.00004 0.00000 0.00018 0.00018 2.04568 R18 2.04522 0.00001 0.00000 -0.00005 -0.00005 2.04517 R19 2.90902 0.00057 0.00000 -0.00209 -0.00211 2.90690 R20 2.04313 0.00002 0.00000 0.00003 0.00003 2.04315 R21 2.04794 -0.00054 0.00000 0.00004 0.00004 2.04798 R22 2.64181 0.00003 0.00000 -0.00022 -0.00022 2.64158 R23 2.24553 0.00002 0.00000 -0.00001 -0.00001 2.24552 R24 2.64236 0.00000 0.00000 0.00003 0.00003 2.64239 R25 2.24584 0.00000 0.00000 -0.00001 -0.00001 2.24583 A1 1.87103 0.00029 0.00000 0.00335 0.00292 1.87395 A2 1.92218 -0.00007 0.00000 0.00816 0.00824 1.93042 A3 1.92154 0.00019 0.00000 -0.01045 -0.01032 1.91122 A4 1.93146 -0.00033 0.00000 0.00292 0.00299 1.93445 A5 1.92488 0.00004 0.00000 -0.00298 -0.00288 1.92200 A6 1.89300 -0.00012 0.00000 -0.00104 -0.00107 1.89192 A7 1.77684 0.00020 0.00000 0.00698 0.00691 1.78375 A8 1.99032 -0.00017 0.00000 -0.00102 -0.00090 1.98942 A9 1.79446 0.00093 0.00000 -0.00593 -0.00604 1.78842 A10 1.96063 0.00025 0.00000 -0.00279 -0.00280 1.95782 A11 1.95814 -0.00092 0.00000 0.00166 0.00175 1.95989 A12 1.96892 -0.00022 0.00000 0.00137 0.00136 1.97028 A13 1.85176 0.00016 0.00000 -0.01197 -0.01209 1.83967 A14 1.93909 -0.00004 0.00000 -0.00267 -0.00257 1.93652 A15 1.90730 0.00047 0.00000 0.01525 0.01516 1.92246 A16 2.00160 -0.00003 0.00000 0.00208 0.00203 2.00363 A17 1.79092 -0.00062 0.00000 0.00119 0.00134 1.79226 A18 1.96406 0.00005 0.00000 -0.00321 -0.00324 1.96082 A19 1.93751 -0.00001 0.00000 0.00422 0.00372 1.94123 A20 1.92157 0.00012 0.00000 -0.00610 -0.00600 1.91557 A21 1.92707 -0.00030 0.00000 0.00525 0.00528 1.93235 A22 1.90942 0.00019 0.00000 -0.01398 -0.01383 1.89559 A23 1.88675 0.00018 0.00000 0.01075 0.01082 1.89757 A24 1.88026 -0.00019 0.00000 -0.00017 -0.00017 1.88009 A25 2.04574 0.00003 0.00000 0.00309 0.00302 2.04875 A26 2.30450 0.00016 0.00000 -0.00328 -0.00324 2.30126 A27 1.90504 0.00003 0.00000 -0.00001 0.00001 1.90504 A28 2.00336 0.00033 0.00000 -0.00265 -0.00276 2.00060 A29 2.36630 -0.00031 0.00000 0.00143 0.00142 2.36772 A30 1.91033 0.00002 0.00000 -0.00009 -0.00011 1.91022 A31 1.86254 0.00007 0.00000 -0.00205 -0.00204 1.86050 A32 1.98342 -0.00034 0.00000 0.00023 0.00029 1.98371 A33 1.86450 0.00046 0.00000 0.00269 0.00257 1.86706 A34 1.88404 0.00008 0.00000 -0.00126 -0.00128 1.88275 A35 1.90328 0.00016 0.00000 -0.00014 -0.00005 1.90323 A36 1.96252 -0.00039 0.00000 0.00039 0.00037 1.96290 A37 1.89915 0.00014 0.00000 -0.00052 -0.00053 1.89862 A38 1.99240 -0.00032 0.00000 0.00105 0.00107 1.99347 A39 1.83767 0.00032 0.00000 -0.00009 -0.00011 1.83756 A40 1.97025 -0.00002 0.00000 0.00070 0.00074 1.97099 A41 1.88589 -0.00001 0.00000 -0.00213 -0.00217 1.88372 A42 1.87073 -0.00007 0.00000 0.00076 0.00076 1.87150 A43 1.83791 -0.00003 0.00000 0.00011 0.00011 1.83803 A44 2.30134 0.00001 0.00000 -0.00016 -0.00016 2.30118 A45 2.14389 0.00002 0.00000 0.00005 0.00005 2.14394 A46 1.84052 -0.00005 0.00000 0.00008 0.00007 1.84059 A47 2.29921 0.00001 0.00000 -0.00011 -0.00010 2.29910 A48 2.14343 0.00004 0.00000 0.00002 0.00002 2.14345 A49 1.93057 0.00002 0.00000 -0.00003 -0.00003 1.93054 D1 -1.14990 0.00070 0.00000 0.03309 0.03308 -1.11682 D2 3.01760 0.00036 0.00000 0.03246 0.03245 3.05005 D3 0.88016 0.00010 0.00000 0.03533 0.03533 0.91550 D4 0.95254 0.00044 0.00000 0.04335 0.04333 0.99587 D5 -1.16314 0.00009 0.00000 0.04272 0.04270 -1.12044 D6 2.98261 -0.00016 0.00000 0.04559 0.04558 3.02819 D7 3.03916 0.00037 0.00000 0.04062 0.04064 3.07980 D8 0.92347 0.00002 0.00000 0.03999 0.04001 0.96349 D9 -1.21396 -0.00023 0.00000 0.04287 0.04289 -1.17107 D10 0.29792 -0.00070 0.00000 -0.05132 -0.05135 0.24657 D11 2.41494 -0.00039 0.00000 -0.07023 -0.07027 2.34467 D12 -1.79428 -0.00072 0.00000 -0.07099 -0.07098 -1.86526 D13 -1.79861 -0.00061 0.00000 -0.06498 -0.06497 -1.86358 D14 0.31841 -0.00029 0.00000 -0.08389 -0.08389 0.23452 D15 2.39237 -0.00063 0.00000 -0.08465 -0.08459 2.30778 D16 2.38991 -0.00027 0.00000 -0.06363 -0.06368 2.32623 D17 -1.77625 0.00004 0.00000 -0.08254 -0.08260 -1.85886 D18 0.29771 -0.00029 0.00000 -0.08330 -0.08330 0.21440 D19 0.99850 -0.00022 0.00000 0.00464 0.00449 1.00300 D20 -1.86031 -0.00132 0.00000 0.00550 0.00540 -1.85491 D21 3.13470 -0.00017 0.00000 0.00633 0.00627 3.14097 D22 0.27589 -0.00127 0.00000 0.00719 0.00717 0.28306 D23 -0.90859 -0.00105 0.00000 0.00726 0.00724 -0.90135 D24 2.51579 -0.00214 0.00000 0.00812 0.00814 2.52393 D25 -1.43263 0.00179 0.00000 -0.00537 -0.00524 -1.43787 D26 2.63239 0.00195 0.00000 -0.00669 -0.00661 2.62577 D27 0.58549 0.00201 0.00000 -0.00813 -0.00805 0.57744 D28 0.46326 0.00215 0.00000 0.00024 0.00026 0.46351 D29 -1.75491 0.00231 0.00000 -0.00108 -0.00112 -1.75603 D30 2.48138 0.00236 0.00000 -0.00251 -0.00256 2.47882 D31 2.69878 0.00151 0.00000 -0.00102 -0.00096 2.69782 D32 0.48061 0.00167 0.00000 -0.00233 -0.00233 0.47827 D33 -1.56629 0.00173 0.00000 -0.00377 -0.00377 -1.57006 D34 0.75332 0.00010 0.00000 0.04290 0.04286 0.79618 D35 -1.37082 -0.00018 0.00000 0.05715 0.05713 -1.31369 D36 2.86938 -0.00016 0.00000 0.05895 0.05891 2.92829 D37 2.93948 0.00015 0.00000 0.03571 0.03572 2.97520 D38 0.81534 -0.00013 0.00000 0.04997 0.04999 0.86532 D39 -1.22765 -0.00011 0.00000 0.05176 0.05177 -1.17587 D40 -1.16623 0.00052 0.00000 0.04062 0.04065 -1.12558 D41 2.99282 0.00024 0.00000 0.05488 0.05491 3.04773 D42 0.94984 0.00026 0.00000 0.05667 0.05670 1.00654 D43 -1.04713 0.00032 0.00000 -0.00801 -0.00785 -1.05498 D44 1.99704 0.00095 0.00000 -0.02793 -0.02782 1.96921 D45 3.08882 0.00027 0.00000 0.00287 0.00294 3.09177 D46 -0.15019 0.00090 0.00000 -0.01706 -0.01703 -0.16722 D47 0.95352 0.00065 0.00000 0.00485 0.00489 0.95841 D48 -2.28550 0.00127 0.00000 -0.01507 -0.01508 -2.30058 D49 2.68973 0.00137 0.00000 -0.00574 -0.00583 2.68390 D50 -1.51895 0.00132 0.00000 -0.00853 -0.00860 -1.52755 D51 0.65568 0.00093 0.00000 -0.00588 -0.00602 0.64966 D52 0.72991 0.00130 0.00000 0.00132 0.00132 0.73123 D53 2.80441 0.00125 0.00000 -0.00147 -0.00145 2.80296 D54 -1.30414 0.00086 0.00000 0.00118 0.00113 -1.30301 D55 -1.43060 0.00171 0.00000 -0.00022 -0.00023 -1.43083 D56 0.64390 0.00165 0.00000 -0.00301 -0.00300 0.64090 D57 2.81853 0.00126 0.00000 -0.00037 -0.00042 2.81811 D58 0.12740 -0.00045 0.00000 -0.00957 -0.00955 0.11785 D59 -2.94193 -0.00089 0.00000 0.00508 0.00511 -2.93681 D60 3.04782 0.00043 0.00000 -0.01090 -0.01091 3.03691 D61 -0.02151 -0.00001 0.00000 0.00375 0.00375 -0.01775 D62 2.90350 0.00099 0.00000 -0.00297 -0.00301 2.90048 D63 -0.22995 0.00092 0.00000 -0.00217 -0.00221 -0.23216 D64 0.02771 -0.00003 0.00000 -0.00260 -0.00259 0.02512 D65 -3.10574 -0.00011 0.00000 -0.00180 -0.00178 -3.10753 D66 -3.04046 -0.00057 0.00000 0.01578 0.01584 -3.02462 D67 0.09167 -0.00059 0.00000 0.01561 0.01565 0.10732 D68 0.00733 0.00005 0.00000 -0.00351 -0.00352 0.00381 D69 3.13947 0.00002 0.00000 -0.00369 -0.00371 3.13576 D70 0.56225 -0.00185 0.00000 -0.00411 -0.00416 0.55809 D71 2.79301 -0.00218 0.00000 -0.00261 -0.00260 2.79040 D72 -1.42451 -0.00229 0.00000 -0.00264 -0.00264 -1.42715 D73 -1.44456 -0.00225 0.00000 -0.00305 -0.00309 -1.44765 D74 0.78619 -0.00258 0.00000 -0.00154 -0.00153 0.78466 D75 2.85186 -0.00269 0.00000 -0.00158 -0.00157 2.85029 D76 2.74959 -0.00221 0.00000 -0.00162 -0.00168 2.74791 D77 -1.30284 -0.00254 0.00000 -0.00011 -0.00013 -1.30296 D78 0.76283 -0.00265 0.00000 -0.00015 -0.00017 0.76266 D79 0.01088 -0.00007 0.00000 0.00180 0.00182 0.01270 D80 -3.12233 -0.00005 0.00000 0.00196 0.00199 -3.12034 D81 -0.02298 0.00007 0.00000 0.00030 0.00029 -0.02269 D82 3.11138 0.00013 0.00000 -0.00041 -0.00043 3.11095 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.129601 0.001800 NO RMS Displacement 0.022885 0.001200 NO Predicted change in Energy= 6.369433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035877 -0.158761 0.123162 2 6 0 0.043283 0.050464 1.669347 3 6 0 2.485264 0.060983 0.686391 4 6 0 1.409232 0.065091 -0.455499 5 1 0 -0.393435 -1.153119 -0.108658 6 1 0 -0.723913 0.560228 -0.304291 7 1 0 1.648036 -0.722691 -1.157828 8 1 0 1.468027 1.008234 -0.985335 9 6 0 0.948201 -1.061964 2.092846 10 6 0 2.146526 -1.110328 1.545897 11 1 0 3.483290 0.047812 0.276159 12 1 0 -0.913214 0.009299 2.167090 13 6 0 2.253558 1.273754 1.650556 14 1 0 2.662271 0.987542 2.611234 15 1 0 2.751765 2.181091 1.334618 16 6 0 0.732082 1.455291 1.786268 17 1 0 0.451600 2.014763 2.667908 18 1 0 0.384991 2.016107 0.926316 19 6 0 2.781910 -2.413077 1.862696 20 6 0 0.682488 -2.340766 2.796848 21 8 0 1.841975 -3.104766 2.632189 22 8 0 3.838923 -2.871225 1.571435 23 8 0 -0.269100 -2.734209 3.390209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562283 0.000000 3 C 2.592617 2.632410 0.000000 4 C 1.572672 2.526064 1.569004 0.000000 5 H 1.081820 2.191036 3.223826 2.203166 0.000000 6 H 1.083076 2.178002 3.395513 2.195069 1.755860 7 H 2.189639 3.341545 2.171690 1.082079 2.335301 8 H 2.202810 3.161417 2.174103 1.083375 2.984133 9 C 2.379882 1.495234 2.366789 2.824334 2.579713 10 C 2.773543 2.405475 1.491799 2.435323 3.031631 11 H 3.528544 3.711419 1.079130 2.199395 4.076680 12 H 2.230606 1.079040 3.707396 3.503546 2.607760 13 C 3.102668 2.526284 1.566562 2.570840 3.998890 14 H 3.845064 2.936727 2.143564 3.438877 4.617097 15 H 3.835815 3.462295 2.232952 3.079669 4.805443 16 C 2.441484 1.568965 2.495489 2.723362 3.414869 17 H 3.381948 2.241053 3.446659 3.804465 4.296380 18 H 2.356319 2.128993 2.879448 2.600951 3.423611 19 C 4.005976 3.688699 2.755480 3.660545 3.944179 20 C 3.525023 2.719894 3.670481 4.110239 3.318144 21 O 4.301219 3.757371 3.771195 4.446243 4.039582 22 O 4.946619 4.790902 3.348663 4.316690 4.866977 23 O 4.166643 3.288366 4.765527 5.044040 3.841533 6 7 8 9 10 6 H 0.000000 7 H 2.828524 0.000000 8 H 2.338617 1.748787 0.000000 9 C 3.342714 3.342418 3.745816 0.000000 10 C 3.801759 2.776488 3.369837 1.318134 0.000000 11 H 4.277856 2.453192 2.564189 3.310383 2.177260 12 H 2.539110 4.260386 4.075041 2.148949 3.316844 13 C 3.632614 3.498495 2.763238 2.712040 2.388778 14 H 4.488778 4.261385 3.789718 2.721625 2.408733 15 H 4.170558 3.982769 2.899268 3.787500 3.353265 16 C 2.700277 3.774953 2.902285 2.545048 2.939529 17 H 3.511619 4.854006 3.923317 3.169158 3.727986 18 H 2.205368 3.666054 2.417268 3.339539 3.641632 19 C 5.082044 3.642340 4.641438 2.289316 1.483654 20 C 4.473342 4.380630 5.112512 1.483764 2.285228 21 O 5.351530 4.480639 5.490272 2.294071 2.291411 22 O 6.009384 4.106710 5.216170 3.449865 2.442461 23 O 4.970865 5.329752 6.014056 2.441592 3.445827 11 12 13 14 15 11 H 0.000000 12 H 4.786058 0.000000 13 C 2.214530 3.448782 0.000000 14 H 2.647592 3.733406 1.082528 0.000000 15 H 2.491254 4.340709 1.082259 1.749947 0.000000 16 C 3.439560 2.223267 1.538266 2.150579 2.193146 17 H 4.333649 2.476978 2.197989 2.438333 2.663848 18 H 3.727781 2.692978 2.137090 3.013785 2.407394 19 C 3.010816 4.428827 3.730535 3.484083 4.624517 20 C 4.461353 2.909582 4.104510 3.877065 5.183359 21 O 4.264216 4.183872 4.506045 4.173764 5.518304 22 O 3.213253 5.588831 4.438524 4.166026 5.173383 23 O 5.614034 3.072090 5.045192 4.801163 6.124642 16 17 18 19 20 16 C 0.000000 17 H 1.081189 0.000000 18 H 1.083745 1.742866 0.000000 19 C 4.378574 5.067987 5.122470 0.000000 20 C 3.928585 4.363550 4.750761 2.299009 0.000000 21 O 4.768811 5.305092 5.590719 1.397866 1.398291 22 O 5.330793 6.045585 6.019289 1.188280 3.427260 23 O 4.596400 4.857351 5.391113 3.427110 1.188441 21 22 23 21 O 0.000000 22 O 2.273223 0.000000 23 O 2.273443 4.494726 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 -1.571723 0.770157 1.374631 2 6 0 -1.110878 1.293520 -0.023383 3 6 0 -1.069036 -1.338446 -0.047608 4 6 0 -1.740114 -0.789267 1.259996 5 1 0 -0.844866 1.023861 2.134663 6 1 0 -2.516777 1.228558 1.638822 7 1 0 -1.279617 -1.270511 2.112780 8 1 0 -2.788560 -1.062075 1.253767 9 6 0 0.224283 0.639212 -0.181343 10 6 0 0.266181 -0.676626 -0.115828 11 1 0 -1.039811 -2.417169 -0.042636 12 1 0 -1.048024 2.368644 -0.090354 13 6 0 -1.800631 -0.768239 -1.310046 14 1 0 -1.075732 -0.768598 -2.114029 15 1 0 -2.647887 -1.362658 -1.626444 16 6 0 -2.189883 0.684197 -0.985736 17 1 0 -2.380778 1.276565 -1.869835 18 1 0 -3.107381 0.662936 -0.409325 19 6 0 1.677584 -1.121175 -0.008376 20 6 0 1.605415 1.174965 -0.097685 21 8 0 2.435842 0.053156 -0.013106 22 8 0 2.163944 -2.201900 0.078212 23 8 0 2.022994 2.287577 -0.086997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865912 0.7995856 0.6114260 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8345285513 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700978553 A.U. after 12 cycles Convg = 0.9523D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542582 0.000779805 -0.001485537 2 6 0.000373060 0.000598420 0.000475891 3 6 0.001397994 0.000605639 0.001957281 4 6 -0.000332095 -0.000511181 -0.000909382 5 1 0.000177196 0.000087694 -0.000195782 6 1 -0.000168428 -0.000531127 -0.000247561 7 1 0.000136718 0.000524584 -0.000598297 8 1 -0.000540766 -0.000282662 0.000180920 9 6 -0.001369854 -0.002340256 -0.002471559 10 6 -0.003874783 -0.001366501 -0.003304813 11 1 0.000547760 -0.002137174 0.001335374 12 1 -0.001549709 0.000553254 -0.002911304 13 6 0.000988150 -0.002572791 0.001928278 14 1 0.002571518 0.004565542 0.000309219 15 1 -0.002445890 -0.000424046 -0.005107493 16 6 -0.000935847 0.000170368 -0.001666779 17 1 0.002106354 -0.004692784 0.003674414 18 1 -0.001601410 0.004254361 0.004080226 19 6 0.001470899 0.001327062 0.002225773 20 6 0.000627057 0.001484174 0.002991662 21 8 0.000154998 0.000210297 0.000385879 22 8 -0.000115399 -0.000144801 -0.000290895 23 8 -0.000160106 -0.000157876 -0.000355514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005107493 RMS 0.001907148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675305 RMS 0.000916877 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 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- 0.00494 0.00519 0.00655 0.01513 0.01519 Eigenvalues --- 0.02178 0.02359 0.02404 0.03137 0.03278 Eigenvalues --- 0.04603 0.04655 0.04678 0.04777 0.04925 Eigenvalues --- 0.05010 0.05022 0.05670 0.05835 0.06956 Eigenvalues --- 0.07765 0.07771 0.08276 0.08286 0.09002 Eigenvalues --- 0.09028 0.09455 0.09751 0.11157 0.11186 Eigenvalues --- 0.11559 0.12340 0.14546 0.15399 0.21473 Eigenvalues --- 0.22127 0.23107 0.23412 0.23943 0.24969 Eigenvalues --- 0.25595 0.26350 0.27505 0.27876 0.28750 Eigenvalues --- 0.29946 0.33841 0.35204 0.36297 0.36806 Eigenvalues --- 0.36968 0.37120 0.37372 0.37681 0.37785 Eigenvalues --- 0.37825 0.38061 0.38085 0.38310 0.38531 Eigenvalues --- 0.59519 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00545 -0.01493 0.00025 0.00044 -0.00238 R6 R7 R8 R9 R10 1 -0.00026 -0.00399 -0.00281 -0.00180 -0.00028 R11 R12 R13 R14 R15 1 0.00327 -0.00139 0.00038 -0.00102 -0.00045 R16 R17 R18 R19 R20 1 -0.00077 -0.00066 0.00044 0.01255 0.00006 R21 R22 R23 R24 R25 1 0.00024 0.00099 0.00004 0.00025 -0.00003 A1 A2 A3 A4 A5 1 -0.00321 -0.02887 0.03162 -0.01103 0.00957 A6 A7 A8 A9 A10 1 0.00253 -0.01330 -0.00270 0.02517 0.01160 A11 A12 A13 A14 A15 1 -0.01370 -0.00703 0.04532 0.00965 -0.05377 A16 A17 A18 A19 A20 1 -0.01027 -0.00248 0.00978 -0.01158 0.02001 A21 A22 A23 A24 A25 1 -0.01796 0.04665 -0.03635 0.00044 -0.01187 A26 A27 A28 A29 A30 1 0.01874 0.00083 0.01327 -0.00594 0.00018 A31 A32 A33 A34 A35 1 0.01222 -0.00934 -0.00189 0.00423 0.00337 A36 A37 A38 A39 A40 1 -0.00713 0.00723 -0.00979 0.00230 -0.00961 A41 A42 A43 A44 A45 1 0.01192 -0.00004 -0.00057 0.00065 -0.00006 A46 A47 A48 A49 D1 1 -0.00093 0.00090 0.00006 0.00038 -0.09637 D2 D3 D4 D5 D6 1 -0.10037 -0.10707 -0.12893 -0.13292 -0.13963 D7 D8 D9 D10 D11 1 -0.12370 -0.12770 -0.13440 0.15546 0.21952 D12 D13 D14 D15 D16 1 0.22155 0.19932 0.26339 0.26542 0.19703 D17 D18 D19 D20 D21 1 0.26109 0.26312 -0.01934 -0.05675 -0.02484 D22 D23 D24 D25 D26 1 -0.06225 -0.03625 -0.07366 0.04332 0.05775 D27 D28 D29 D30 D31 1 0.06160 0.03579 0.05022 0.05408 0.03408 D32 D33 D34 D35 D36 1 0.04851 0.05237 -0.13806 -0.18618 -0.19243 D37 D38 D39 D40 D41 1 -0.11503 -0.16314 -0.16940 -0.13450 -0.18261 D42 D43 D44 D45 D46 1 -0.18887 0.03211 0.12714 -0.00644 0.08859 D47 D48 D49 D50 D51 1 -0.01109 0.08394 0.05929 0.06719 0.05033 D52 D53 D54 D55 D56 1 0.03006 0.03796 0.02110 0.03875 0.04665 D57 D58 D59 D60 D61 1 0.02979 0.02513 -0.04455 0.05789 -0.01179 D62 D63 D64 D65 D66 1 0.03946 0.03544 0.00622 0.00221 -0.07929 D67 D68 D69 D70 D71 1 -0.07722 0.01296 0.01503 -0.02427 -0.03876 D72 D73 D74 D75 D76 1 -0.03672 -0.03924 -0.05372 -0.05169 -0.04230 D77 D78 D79 D80 D81 1 -0.05678 -0.05475 -0.00886 -0.01071 0.00227 D82 1 0.00585 RFO step: Lambda0=6.855668838D-03 Lambda=-7.94048503D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.147 Iteration 1 RMS(Cart)= 0.02323907 RMS(Int)= 0.00047783 Iteration 2 RMS(Cart)= 0.00054372 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95229 0.00173 0.00000 -0.00162 -0.00159 2.95069 R2 2.97192 -0.00066 0.00000 0.00261 0.00265 2.97457 R3 2.04434 -0.00010 0.00000 -0.00006 -0.00006 2.04428 R4 2.04672 -0.00015 0.00000 -0.00022 -0.00022 2.04649 R5 2.82558 0.00019 0.00000 -0.00030 -0.00030 2.82529 R6 2.03909 0.00001 0.00000 0.00016 0.00016 2.03925 R7 2.96491 0.00038 0.00000 0.00001 -0.00002 2.96489 R8 2.96499 0.00122 0.00000 -0.00006 -0.00005 2.96493 R9 2.81909 0.00000 0.00000 0.00058 0.00057 2.81966 R10 2.03926 0.00003 0.00000 0.00017 0.00017 2.03943 R11 2.96037 0.00048 0.00000 -0.00231 -0.00231 2.95806 R12 2.04483 0.00004 0.00000 0.00042 0.00042 2.04525 R13 2.04728 -0.00036 0.00000 -0.00016 -0.00016 2.04713 R14 2.49091 -0.00008 0.00000 -0.00007 -0.00008 2.49083 R15 2.80391 -0.00001 0.00000 0.00010 0.00009 2.80400 R16 2.80370 -0.00006 0.00000 0.00026 0.00026 2.80396 R17 2.04568 0.00004 0.00000 0.00021 0.00021 2.04589 R18 2.04517 0.00001 0.00000 -0.00001 -0.00001 2.04517 R19 2.90690 0.00056 0.00000 -0.00111 -0.00114 2.90576 R20 2.04315 0.00002 0.00000 0.00006 0.00006 2.04321 R21 2.04798 -0.00052 0.00000 -0.00004 -0.00004 2.04795 R22 2.64158 0.00003 0.00000 -0.00019 -0.00019 2.64140 R23 2.24552 0.00002 0.00000 -0.00001 -0.00001 2.24552 R24 2.64239 0.00000 0.00000 0.00003 0.00003 2.64242 R25 2.24583 0.00000 0.00000 -0.00002 -0.00002 2.24581 A1 1.87395 0.00027 0.00000 0.00338 0.00294 1.87689 A2 1.93042 -0.00010 0.00000 0.00765 0.00775 1.93817 A3 1.91122 0.00023 0.00000 -0.01002 -0.00989 1.90133 A4 1.93445 -0.00034 0.00000 0.00252 0.00260 1.93705 A5 1.92200 0.00007 0.00000 -0.00234 -0.00222 1.91977 A6 1.89192 -0.00011 0.00000 -0.00136 -0.00141 1.89051 A7 1.78375 0.00016 0.00000 0.00766 0.00758 1.79132 A8 1.98942 -0.00016 0.00000 -0.00150 -0.00138 1.98805 A9 1.78842 0.00094 0.00000 -0.00442 -0.00453 1.78389 A10 1.95782 0.00026 0.00000 -0.00233 -0.00234 1.95548 A11 1.95989 -0.00090 0.00000 0.00022 0.00030 1.96019 A12 1.97028 -0.00023 0.00000 0.00080 0.00079 1.97107 A13 1.83967 0.00023 0.00000 -0.01127 -0.01139 1.82828 A14 1.93652 -0.00002 0.00000 -0.00203 -0.00193 1.93459 A15 1.92246 0.00037 0.00000 0.01439 0.01431 1.93677 A16 2.00363 -0.00004 0.00000 0.00132 0.00128 2.00491 A17 1.79226 -0.00060 0.00000 0.00164 0.00176 1.79402 A18 1.96082 0.00006 0.00000 -0.00345 -0.00348 1.95734 A19 1.94123 -0.00004 0.00000 0.00300 0.00249 1.94372 A20 1.91557 0.00016 0.00000 -0.00566 -0.00557 1.91000 A21 1.93235 -0.00031 0.00000 0.00514 0.00519 1.93755 A22 1.89559 0.00025 0.00000 -0.01311 -0.01297 1.88262 A23 1.89757 0.00013 0.00000 0.01070 0.01079 1.90836 A24 1.88009 -0.00018 0.00000 -0.00041 -0.00043 1.87966 A25 2.04875 0.00001 0.00000 0.00260 0.00252 2.05128 A26 2.30126 0.00018 0.00000 -0.00244 -0.00240 2.29887 A27 1.90504 0.00003 0.00000 0.00009 0.00012 1.90516 A28 2.00060 0.00033 0.00000 -0.00212 -0.00223 1.99837 A29 2.36772 -0.00030 0.00000 0.00073 0.00073 2.36845 A30 1.91022 0.00003 0.00000 -0.00014 -0.00016 1.91006 A31 1.86050 0.00008 0.00000 -0.00153 -0.00152 1.85897 A32 1.98371 -0.00034 0.00000 -0.00098 -0.00091 1.98280 A33 1.86706 0.00045 0.00000 0.00381 0.00367 1.87073 A34 1.88275 0.00009 0.00000 -0.00101 -0.00104 1.88172 A35 1.90323 0.00016 0.00000 0.00036 0.00045 1.90368 A36 1.96290 -0.00040 0.00000 -0.00067 -0.00067 1.96222 A37 1.89862 0.00013 0.00000 0.00038 0.00035 1.89896 A38 1.99347 -0.00033 0.00000 -0.00035 -0.00033 1.99315 A39 1.83756 0.00033 0.00000 0.00085 0.00084 1.83840 A40 1.97099 -0.00002 0.00000 -0.00041 -0.00036 1.97063 A41 1.88372 0.00000 0.00000 -0.00138 -0.00142 1.88230 A42 1.87150 -0.00008 0.00000 0.00092 0.00092 1.87241 A43 1.83803 -0.00003 0.00000 0.00012 0.00013 1.83816 A44 2.30118 0.00001 0.00000 -0.00019 -0.00019 2.30099 A45 2.14394 0.00002 0.00000 0.00006 0.00006 2.14400 A46 1.84059 -0.00005 0.00000 0.00002 0.00001 1.84060 A47 2.29910 0.00001 0.00000 -0.00008 -0.00007 2.29903 A48 2.14345 0.00003 0.00000 0.00006 0.00006 2.14351 A49 1.93054 0.00002 0.00000 -0.00003 -0.00004 1.93051 D1 -1.11682 0.00053 0.00000 0.03426 0.03426 -1.08256 D2 3.05005 0.00020 0.00000 0.03287 0.03287 3.08293 D3 0.91550 -0.00006 0.00000 0.03565 0.03566 0.95116 D4 0.99587 0.00022 0.00000 0.04398 0.04396 1.03983 D5 -1.12044 -0.00011 0.00000 0.04260 0.04258 -1.07787 D6 3.02819 -0.00036 0.00000 0.04538 0.04536 3.07355 D7 3.07980 0.00017 0.00000 0.04070 0.04073 3.12053 D8 0.96349 -0.00017 0.00000 0.03932 0.03935 1.00283 D9 -1.17107 -0.00042 0.00000 0.04210 0.04213 -1.12894 D10 0.24657 -0.00042 0.00000 -0.05244 -0.05246 0.19411 D11 2.34467 -0.00004 0.00000 -0.07062 -0.07067 2.27400 D12 -1.86526 -0.00035 0.00000 -0.07152 -0.07150 -1.93676 D13 -1.86358 -0.00027 0.00000 -0.06542 -0.06540 -1.92898 D14 0.23452 0.00012 0.00000 -0.08361 -0.08360 0.15091 D15 2.30778 -0.00020 0.00000 -0.08450 -0.08444 2.22333 D16 2.32623 0.00004 0.00000 -0.06382 -0.06386 2.26237 D17 -1.85886 0.00043 0.00000 -0.08200 -0.08207 -1.94092 D18 0.21440 0.00012 0.00000 -0.08290 -0.08291 0.13150 D19 1.00300 -0.00024 0.00000 0.00383 0.00369 1.00668 D20 -1.85491 -0.00134 0.00000 0.00242 0.00232 -1.85258 D21 3.14097 -0.00020 0.00000 0.00560 0.00554 -3.13668 D22 0.28306 -0.00130 0.00000 0.00419 0.00418 0.28724 D23 -0.90135 -0.00106 0.00000 0.00491 0.00489 -0.89645 D24 2.52393 -0.00216 0.00000 0.00350 0.00353 2.52746 D25 -1.43787 0.00181 0.00000 0.00053 0.00068 -1.43719 D26 2.62577 0.00198 0.00000 0.00104 0.00112 2.62689 D27 0.57744 0.00204 0.00000 -0.00045 -0.00037 0.57707 D28 0.46351 0.00213 0.00000 0.00713 0.00714 0.47066 D29 -1.75603 0.00230 0.00000 0.00763 0.00759 -1.74845 D30 2.47882 0.00235 0.00000 0.00614 0.00609 2.48492 D31 2.69782 0.00152 0.00000 0.00478 0.00484 2.70267 D32 0.47827 0.00169 0.00000 0.00528 0.00529 0.48356 D33 -1.57006 0.00175 0.00000 0.00379 0.00379 -1.56626 D34 0.79618 -0.00012 0.00000 0.04245 0.04241 0.83860 D35 -1.31369 -0.00045 0.00000 0.05618 0.05615 -1.25754 D36 2.92829 -0.00045 0.00000 0.05801 0.05797 2.98626 D37 2.97520 -0.00003 0.00000 0.03543 0.03543 3.01063 D38 0.86532 -0.00037 0.00000 0.04915 0.04917 0.91449 D39 -1.17587 -0.00036 0.00000 0.05099 0.05099 -1.12489 D40 -1.12558 0.00030 0.00000 0.03996 0.03999 -1.08559 D41 3.04773 -0.00004 0.00000 0.05369 0.05373 3.10146 D42 1.00654 -0.00003 0.00000 0.05552 0.05554 1.06208 D43 -1.05498 0.00036 0.00000 -0.00629 -0.00613 -1.06111 D44 1.96921 0.00109 0.00000 -0.02564 -0.02553 1.94368 D45 3.09177 0.00025 0.00000 0.00361 0.00367 3.09544 D46 -0.16722 0.00098 0.00000 -0.01575 -0.01573 -0.18296 D47 0.95841 0.00061 0.00000 0.00600 0.00604 0.96445 D48 -2.30058 0.00134 0.00000 -0.01335 -0.01336 -2.31394 D49 2.68390 0.00141 0.00000 0.00062 0.00053 2.68443 D50 -1.52755 0.00137 0.00000 -0.00221 -0.00228 -1.52984 D51 0.64966 0.00097 0.00000 -0.00090 -0.00103 0.64863 D52 0.73123 0.00130 0.00000 0.00700 0.00700 0.73823 D53 2.80296 0.00126 0.00000 0.00416 0.00419 2.80715 D54 -1.30301 0.00086 0.00000 0.00548 0.00544 -1.29757 D55 -1.43083 0.00170 0.00000 0.00623 0.00622 -1.42461 D56 0.64090 0.00166 0.00000 0.00339 0.00341 0.64431 D57 2.81811 0.00126 0.00000 0.00471 0.00466 2.82277 D58 0.11785 -0.00040 0.00000 -0.01082 -0.01081 0.10705 D59 -2.93681 -0.00091 0.00000 0.00341 0.00344 -2.93337 D60 3.03691 0.00049 0.00000 -0.01023 -0.01024 3.02667 D61 -0.01775 -0.00002 0.00000 0.00400 0.00401 -0.01375 D62 2.90048 0.00100 0.00000 -0.00118 -0.00123 2.89925 D63 -0.23216 0.00093 0.00000 -0.00040 -0.00044 -0.23260 D64 0.02512 -0.00003 0.00000 -0.00286 -0.00285 0.02226 D65 -3.10753 -0.00010 0.00000 -0.00208 -0.00206 -3.10958 D66 -3.02462 -0.00066 0.00000 0.01510 0.01515 -3.00947 D67 0.10732 -0.00068 0.00000 0.01500 0.01504 0.12236 D68 0.00381 0.00006 0.00000 -0.00366 -0.00367 0.00014 D69 3.13576 0.00005 0.00000 -0.00376 -0.00378 3.13197 D70 0.55809 -0.00182 0.00000 -0.01119 -0.01124 0.54685 D71 2.79040 -0.00216 0.00000 -0.01166 -0.01166 2.77874 D72 -1.42715 -0.00227 0.00000 -0.01167 -0.01166 -1.43882 D73 -1.44765 -0.00222 0.00000 -0.01157 -0.01160 -1.45926 D74 0.78466 -0.00257 0.00000 -0.01204 -0.01203 0.77263 D75 2.85029 -0.00268 0.00000 -0.01205 -0.01203 2.83826 D76 2.74791 -0.00219 0.00000 -0.01012 -0.01018 2.73772 D77 -1.30296 -0.00254 0.00000 -0.01059 -0.01061 -1.31357 D78 0.76266 -0.00264 0.00000 -0.01060 -0.01061 0.75205 D79 0.01270 -0.00008 0.00000 0.00178 0.00180 0.01449 D80 -3.12034 -0.00006 0.00000 0.00187 0.00190 -3.11845 D81 -0.02269 0.00007 0.00000 0.00047 0.00045 -0.02224 D82 3.11095 0.00014 0.00000 -0.00023 -0.00025 3.11070 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.124442 0.001800 NO RMS Displacement 0.023232 0.001200 NO Predicted change in Energy= 6.638149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038981 -0.142593 0.124104 2 6 0 0.043318 0.049048 1.671551 3 6 0 2.485548 0.069212 0.690583 4 6 0 1.413322 0.041094 -0.454503 5 1 0 -0.435244 -1.117592 -0.126124 6 1 0 -0.699870 0.609566 -0.288549 7 1 0 1.647914 -0.788543 -1.108755 8 1 0 1.486996 0.951203 -1.037423 9 6 0 0.951336 -1.062223 2.090881 10 6 0 2.153181 -1.103478 1.551220 11 1 0 3.484295 0.063623 0.281691 12 1 0 -0.912743 0.000635 2.169661 13 6 0 2.247833 1.282284 1.650912 14 1 0 2.664847 1.001892 2.609862 15 1 0 2.738434 2.191918 1.329734 16 6 0 0.726875 1.455794 1.795784 17 1 0 0.448786 2.006826 2.683514 18 1 0 0.374332 2.022125 0.941708 19 6 0 2.788289 -2.408603 1.859326 20 6 0 0.685013 -2.346211 2.785249 21 8 0 1.846402 -3.107208 2.619951 22 8 0 3.846501 -2.863631 1.567543 23 8 0 -0.268499 -2.745386 3.371635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561440 0.000000 3 C 2.595960 2.631956 0.000000 4 C 1.574075 2.529245 1.568975 0.000000 5 H 1.081786 2.195838 3.256769 2.206260 0.000000 6 H 1.082958 2.169908 3.376029 2.194603 1.754845 7 H 2.186963 3.317588 2.162173 1.082301 2.326668 8 H 2.207746 3.199474 2.181977 1.083293 2.967388 9 C 2.386348 1.495077 2.365330 2.812422 2.615488 10 C 2.786671 2.407139 1.492100 2.424945 3.084417 11 H 3.532822 3.711098 1.079222 2.198049 4.113924 12 H 2.228964 1.079125 3.706853 3.506915 2.597896 13 C 3.096924 2.526101 1.565338 2.582583 4.014495 14 H 3.847015 2.942916 2.141418 3.446706 4.646332 15 H 3.823286 3.460113 2.231221 3.092809 4.810885 16 C 2.436369 1.568955 2.497401 2.745247 3.415636 17 H 3.377648 2.240842 3.445943 3.826433 4.293899 18 H 2.350597 2.129618 2.886896 2.636928 3.413722 19 C 4.017369 3.689197 2.756297 3.639416 3.999986 20 C 3.530127 2.718338 3.669308 4.089701 3.352696 21 O 4.309625 3.756664 3.771022 4.421723 4.087225 22 O 4.958280 4.791526 3.350048 4.294934 4.924480 23 O 4.168173 3.285784 4.763903 5.023179 3.861584 6 7 8 9 10 6 H 0.000000 7 H 2.852987 0.000000 8 H 2.336646 1.748628 0.000000 9 C 3.344106 3.285999 3.758604 0.000000 10 C 3.802521 2.725793 3.371437 1.318093 0.000000 11 H 4.257988 2.455977 2.552854 3.310072 2.178461 12 H 2.541438 4.234121 4.116761 2.147245 3.316840 13 C 3.592076 3.501998 2.813474 2.714994 2.389719 14 H 4.458254 4.250638 3.833092 2.732404 2.411453 15 H 4.116383 4.002326 2.951085 3.789788 3.354282 16 C 2.663860 3.784404 2.976485 2.545166 2.940073 17 H 3.479211 4.861410 4.004697 3.165885 3.723042 18 H 2.159344 3.704897 2.510350 3.341665 3.647629 19 C 5.088218 3.568551 4.623074 2.289270 1.483793 20 C 4.483609 4.303113 5.111648 1.483813 2.285330 21 O 5.362582 4.395322 5.475058 2.294128 2.291557 22 O 6.014787 4.037617 5.187107 3.449774 2.442486 23 O 4.983847 5.251263 6.015508 2.441591 3.445912 11 12 13 14 15 11 H 0.000000 12 H 4.785639 0.000000 13 C 2.211049 3.449778 0.000000 14 H 2.640497 3.741048 1.082639 0.000000 15 H 2.486834 4.340310 1.082255 1.749373 0.000000 16 C 3.440056 2.223874 1.537663 2.150462 2.192134 17 H 4.331178 2.478429 2.197226 2.434387 2.666358 18 H 3.734062 2.692740 2.135496 3.011656 2.401743 19 C 3.014176 4.427005 3.736064 3.494283 4.631171 20 C 4.462184 2.905075 4.110366 3.893623 5.189381 21 O 4.266652 4.180231 4.513073 4.189827 5.526402 22 O 3.217674 5.587215 4.444244 4.174327 5.181017 23 O 5.614423 3.066011 5.051232 4.819430 6.130903 16 17 18 19 20 16 C 0.000000 17 H 1.081219 0.000000 18 H 1.083726 1.743464 0.000000 19 C 4.380300 5.064442 5.128407 0.000000 20 C 3.928872 4.360630 4.751581 2.298912 0.000000 21 O 4.770071 5.301954 5.594063 1.397767 1.398307 22 O 5.333066 6.042451 6.026461 1.188277 3.427176 23 O 4.596084 4.855052 5.389521 3.427018 1.188433 21 22 23 21 O 0.000000 22 O 2.273167 0.000000 23 O 2.273488 4.494658 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 -1.584661 0.771270 1.369630 2 6 0 -1.115391 1.290011 -0.026360 3 6 0 -1.066173 -1.341404 -0.046981 4 6 0 -1.707122 -0.795290 1.276888 5 1 0 -0.888476 1.060174 2.145595 6 1 0 -2.549883 1.205193 1.599537 7 1 0 -1.184493 -1.247311 2.109902 8 1 0 -2.743047 -1.107737 1.329434 9 6 0 0.220789 0.638349 -0.185150 10 6 0 0.267813 -0.677544 -0.125298 11 1 0 -1.036787 -2.420218 -0.042840 12 1 0 -1.052310 2.365114 -0.094797 13 6 0 -1.808867 -0.776117 -1.303619 14 1 0 -1.091405 -0.783740 -2.114357 15 1 0 -2.659491 -1.371668 -1.608637 16 6 0 -2.194298 0.678483 -0.987408 17 1 0 -2.381550 1.266747 -1.875054 18 1 0 -3.113030 0.661262 -0.412867 19 6 0 1.680733 -1.116582 -0.013290 20 6 0 1.599739 1.179329 -0.098321 21 8 0 2.434387 0.060599 -0.014230 22 8 0 2.170901 -2.195518 0.074077 23 8 0 2.012849 2.293564 -0.084404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848031 0.8001362 0.6117720 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7523362157 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700928515 A.U. after 12 cycles Convg = 0.9484D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002554231 0.001189771 -0.001641838 2 6 0.000338456 0.000731371 0.000524393 3 6 0.001629015 0.000442429 0.002054447 4 6 -0.000417413 -0.000936703 -0.000905694 5 1 0.000708335 -0.000253120 0.000297097 6 1 -0.000522093 -0.001043353 -0.000678342 7 1 0.000125763 0.001017670 -0.001305225 8 1 -0.000656834 0.000194558 0.000918967 9 6 -0.001522273 -0.002411329 -0.002382371 10 6 -0.004273906 -0.001428072 -0.003563890 11 1 0.000547345 -0.002475659 0.001299084 12 1 -0.001584518 0.000827238 -0.002944425 13 6 0.001209071 -0.002362050 0.001756602 14 1 0.002499869 0.004505258 0.000262715 15 1 -0.002447258 -0.000435968 -0.005002319 16 6 -0.000806943 0.000122516 -0.001536335 17 1 0.002138458 -0.004616579 0.003565565 18 1 -0.001637933 0.004122688 0.004096871 19 6 0.001607188 0.001422603 0.002418566 20 6 0.000630392 0.001487870 0.003038440 21 8 0.000167940 0.000216167 0.000405826 22 8 -0.000131680 -0.000156298 -0.000315809 23 8 -0.000155214 -0.000161008 -0.000362324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005002319 RMS 0.001951356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002613366 RMS 0.000924508 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 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- 0.00455 0.00519 0.00658 0.01513 0.01519 Eigenvalues --- 0.02175 0.02360 0.02405 0.03138 0.03279 Eigenvalues --- 0.04604 0.04655 0.04679 0.04775 0.04929 Eigenvalues --- 0.05011 0.05021 0.05670 0.05834 0.06956 Eigenvalues --- 0.07766 0.07771 0.08277 0.08286 0.09005 Eigenvalues --- 0.09034 0.09452 0.09752 0.11146 0.11187 Eigenvalues --- 0.11558 0.12340 0.14531 0.15366 0.21466 Eigenvalues --- 0.22133 0.23107 0.23440 0.23957 0.25057 Eigenvalues --- 0.25597 0.26362 0.27521 0.27907 0.28821 Eigenvalues --- 0.29948 0.33848 0.35210 0.36286 0.36806 Eigenvalues --- 0.36968 0.37120 0.37371 0.37682 0.37785 Eigenvalues --- 0.37827 0.38062 0.38085 0.38310 0.38530 Eigenvalues --- 0.59553 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00575 -0.00482 0.00018 0.00078 0.00342 R6 R7 R8 R9 R10 1 -0.00071 0.00185 0.00318 -0.00174 -0.00072 R11 R12 R13 R14 R15 1 0.00938 -0.00129 0.00043 0.00108 -0.00009 R16 R17 R18 R19 R20 1 -0.00078 -0.00068 -0.00021 -0.00164 -0.00028 R21 R22 R23 R24 R25 1 0.00004 0.00039 0.00002 -0.00050 0.00011 A1 A2 A3 A4 A5 1 -0.01225 -0.02275 0.03173 -0.00757 0.00650 A6 A7 A8 A9 A10 1 0.00526 -0.03200 0.00896 0.00969 0.00542 A11 A12 A13 A14 A15 1 0.00643 -0.00057 0.03043 0.00409 -0.04041 A16 A17 A18 A19 A20 1 -0.00058 -0.00667 0.01148 -0.00522 0.01669 A21 A22 A23 A24 A25 1 -0.01589 0.03801 -0.03335 0.00165 -0.00558 A26 A27 A28 A29 A30 1 -0.00207 -0.00109 0.00367 -0.00215 0.00053 A31 A32 A33 A34 A35 1 0.00141 0.00851 -0.01718 0.00344 -0.00374 A36 A37 A38 A39 A40 1 0.00698 -0.00481 0.00551 -0.00428 0.00689 A41 A42 A43 A44 A45 1 0.00022 -0.00454 -0.00010 0.00036 -0.00027 A46 A47 A48 A49 D1 1 0.00069 -0.00048 -0.00020 -0.00023 -0.11807 D2 D3 D4 D5 D6 1 -0.10846 -0.11895 -0.14914 -0.13953 -0.15001 D7 D8 D9 D10 D11 1 -0.13642 -0.12681 -0.13730 0.17482 0.22951 D12 D13 D14 D15 D16 1 0.23236 0.21534 0.27003 0.27287 0.20938 D17 D18 D19 D20 D21 1 0.26408 0.26692 -0.00518 0.03854 -0.01155 D22 D23 D24 D25 D26 1 0.03217 -0.00235 0.04137 -0.02709 -0.03659 D27 D28 D29 D30 D31 1 -0.03125 -0.05633 -0.06583 -0.06049 -0.04385 D32 D33 D34 D35 D36 1 -0.05335 -0.04801 -0.13331 -0.17499 -0.18015 D37 D38 D39 D40 D41 1 -0.11210 -0.15378 -0.15893 -0.12396 -0.16565 D42 D43 D44 D45 D46 1 -0.17080 0.01212 0.03440 -0.01424 0.00804 D47 D48 D49 D50 D51 1 -0.02350 -0.00123 -0.03488 -0.02482 -0.02289 D52 D53 D54 D55 D56 1 -0.05030 -0.04024 -0.03831 -0.05159 -0.04153 D57 D58 D59 D60 D61 1 -0.03961 0.03859 0.02240 0.00424 -0.01194 D62 D63 D64 D65 D66 1 -0.03084 -0.03128 0.01068 0.01024 -0.01289 D67 D68 D69 D70 D71 1 -0.01399 0.00879 0.00769 0.06920 0.07789 D72 D73 D74 D75 D76 1 0.07650 0.07846 0.08715 0.08576 0.07225 D77 D78 D79 D80 D81 1 0.08094 0.07955 -0.00177 -0.00080 -0.00495 D82 1 -0.00457 RFO step: Lambda0=5.084437594D-03 Lambda=-8.52225519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.094 Iteration 1 RMS(Cart)= 0.02295764 RMS(Int)= 0.00047555 Iteration 2 RMS(Cart)= 0.00053796 RMS(Int)= 0.00007567 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95069 0.00180 0.00000 0.00191 0.00194 2.95263 R2 2.97457 -0.00073 0.00000 -0.00281 -0.00277 2.97180 R3 2.04428 -0.00010 0.00000 0.00007 0.00007 2.04435 R4 2.04649 -0.00015 0.00000 0.00019 0.00019 2.04669 R5 2.82529 0.00018 0.00000 0.00047 0.00047 2.82576 R6 2.03925 0.00001 0.00000 -0.00017 -0.00017 2.03908 R7 2.96489 0.00037 0.00000 -0.00019 -0.00022 2.96468 R8 2.96493 0.00127 0.00000 0.00028 0.00028 2.96522 R9 2.81966 0.00001 0.00000 -0.00056 -0.00057 2.81909 R10 2.03943 0.00003 0.00000 -0.00017 -0.00017 2.03926 R11 2.95806 0.00051 0.00000 0.00206 0.00206 2.96012 R12 2.04525 0.00004 0.00000 -0.00042 -0.00042 2.04483 R13 2.04713 -0.00038 0.00000 0.00012 0.00012 2.04724 R14 2.49083 -0.00004 0.00000 0.00008 0.00006 2.49090 R15 2.80400 -0.00001 0.00000 -0.00004 -0.00005 2.80395 R16 2.80396 -0.00006 0.00000 -0.00025 -0.00025 2.80372 R17 2.04589 0.00003 0.00000 -0.00019 -0.00019 2.04570 R18 2.04517 0.00001 0.00000 0.00002 0.00002 2.04519 R19 2.90576 0.00060 0.00000 0.00132 0.00129 2.90705 R20 2.04321 0.00002 0.00000 -0.00004 -0.00004 2.04317 R21 2.04795 -0.00054 0.00000 -0.00002 -0.00002 2.04793 R22 2.64140 0.00003 0.00000 0.00020 0.00021 2.64161 R23 2.24552 0.00002 0.00000 0.00001 0.00001 2.24553 R24 2.64242 0.00000 0.00000 -0.00009 -0.00008 2.64233 R25 2.24581 0.00000 0.00000 0.00002 0.00002 2.24583 A1 1.87689 0.00026 0.00000 -0.00234 -0.00278 1.87411 A2 1.93817 -0.00013 0.00000 -0.00810 -0.00800 1.93016 A3 1.90133 0.00029 0.00000 0.00996 0.01009 1.91142 A4 1.93705 -0.00037 0.00000 -0.00301 -0.00293 1.93411 A5 1.91977 0.00008 0.00000 0.00252 0.00263 1.92241 A6 1.89051 -0.00010 0.00000 0.00128 0.00124 1.89175 A7 1.79132 0.00013 0.00000 -0.00791 -0.00799 1.78334 A8 1.98805 -0.00015 0.00000 0.00133 0.00146 1.98950 A9 1.78389 0.00096 0.00000 0.00546 0.00534 1.78923 A10 1.95548 0.00027 0.00000 0.00254 0.00253 1.95801 A11 1.96019 -0.00091 0.00000 -0.00078 -0.00069 1.95950 A12 1.97107 -0.00025 0.00000 -0.00103 -0.00104 1.97002 A13 1.82828 0.00030 0.00000 0.01148 0.01136 1.83965 A14 1.93459 -0.00001 0.00000 0.00193 0.00204 1.93663 A15 1.93677 0.00030 0.00000 -0.01424 -0.01432 1.92245 A16 2.00491 -0.00005 0.00000 -0.00140 -0.00143 2.00347 A17 1.79402 -0.00064 0.00000 -0.00163 -0.00150 1.79252 A18 1.95734 0.00009 0.00000 0.00335 0.00332 1.96066 A19 1.94372 -0.00005 0.00000 -0.00207 -0.00257 1.94115 A20 1.91000 0.00018 0.00000 0.00564 0.00573 1.91574 A21 1.93755 -0.00035 0.00000 -0.00530 -0.00524 1.93231 A22 1.88262 0.00032 0.00000 0.01295 0.01309 1.89571 A23 1.90836 0.00009 0.00000 -0.01092 -0.01084 1.89752 A24 1.87966 -0.00019 0.00000 0.00033 0.00032 1.87998 A25 2.05128 -0.00002 0.00000 -0.00245 -0.00253 2.04875 A26 2.29887 0.00022 0.00000 0.00160 0.00165 2.30052 A27 1.90516 0.00002 0.00000 -0.00013 -0.00012 1.90504 A28 1.99837 0.00035 0.00000 0.00247 0.00238 2.00074 A29 2.36845 -0.00030 0.00000 -0.00132 -0.00129 2.36717 A30 1.91006 0.00003 0.00000 0.00013 0.00013 1.91019 A31 1.85897 0.00009 0.00000 0.00170 0.00172 1.86069 A32 1.98280 -0.00033 0.00000 0.00027 0.00034 1.98314 A33 1.87073 0.00043 0.00000 -0.00326 -0.00339 1.86734 A34 1.88172 0.00008 0.00000 0.00134 0.00132 1.88303 A35 1.90368 0.00016 0.00000 -0.00035 -0.00027 1.90341 A36 1.96222 -0.00039 0.00000 0.00036 0.00035 1.96257 A37 1.89896 0.00011 0.00000 0.00016 0.00014 1.89910 A38 1.99315 -0.00031 0.00000 -0.00053 -0.00051 1.99264 A39 1.83840 0.00031 0.00000 -0.00014 -0.00016 1.83824 A40 1.97063 -0.00001 0.00000 0.00002 0.00006 1.97070 A41 1.88230 0.00002 0.00000 0.00154 0.00150 1.88380 A42 1.87241 -0.00009 0.00000 -0.00094 -0.00094 1.87147 A43 1.83816 -0.00003 0.00000 -0.00008 -0.00008 1.83808 A44 2.30099 0.00002 0.00000 0.00013 0.00014 2.30112 A45 2.14400 0.00001 0.00000 -0.00006 -0.00006 2.14395 A46 1.84060 -0.00004 0.00000 0.00004 0.00003 1.84063 A47 2.29903 0.00002 0.00000 -0.00002 -0.00002 2.29901 A48 2.14351 0.00003 0.00000 -0.00002 -0.00001 2.14350 A49 1.93051 0.00003 0.00000 -0.00002 -0.00002 1.93049 D1 -1.08256 0.00039 0.00000 -0.03444 -0.03443 -1.11699 D2 3.08293 0.00006 0.00000 -0.03306 -0.03306 3.04987 D3 0.95116 -0.00020 0.00000 -0.03612 -0.03611 0.91504 D4 1.03983 0.00002 0.00000 -0.04458 -0.04460 0.99524 D5 -1.07787 -0.00031 0.00000 -0.04320 -0.04322 -1.12109 D6 3.07355 -0.00057 0.00000 -0.04626 -0.04628 3.02727 D7 3.12053 -0.00001 0.00000 -0.04163 -0.04161 3.07893 D8 1.00283 -0.00034 0.00000 -0.04025 -0.04023 0.96260 D9 -1.12894 -0.00060 0.00000 -0.04331 -0.04329 -1.17223 D10 0.19411 -0.00019 0.00000 0.05256 0.05253 0.24664 D11 2.27400 0.00029 0.00000 0.07099 0.07094 2.34495 D12 -1.93676 -0.00003 0.00000 0.07171 0.07173 -1.86504 D13 -1.92898 0.00003 0.00000 0.06586 0.06588 -1.86310 D14 0.15091 0.00051 0.00000 0.08429 0.08430 0.23521 D15 2.22333 0.00019 0.00000 0.08502 0.08508 2.30841 D16 2.26237 0.00035 0.00000 0.06455 0.06450 2.32688 D17 -1.94092 0.00083 0.00000 0.08298 0.08292 -1.85800 D18 0.13150 0.00050 0.00000 0.08371 0.08370 0.21520 D19 1.00668 -0.00028 0.00000 -0.00306 -0.00321 1.00347 D20 -1.85258 -0.00137 0.00000 0.00193 0.00183 -1.85075 D21 -3.13668 -0.00023 0.00000 -0.00506 -0.00512 3.14138 D22 0.28724 -0.00132 0.00000 -0.00007 -0.00008 0.28716 D23 -0.89645 -0.00111 0.00000 -0.00498 -0.00499 -0.90145 D24 2.52746 -0.00220 0.00000 0.00001 0.00005 2.52751 D25 -1.43719 0.00182 0.00000 0.00094 0.00108 -1.43611 D26 2.62689 0.00198 0.00000 0.00119 0.00127 2.62816 D27 0.57707 0.00206 0.00000 0.00272 0.00280 0.57987 D28 0.47066 0.00213 0.00000 -0.00560 -0.00558 0.46508 D29 -1.74845 0.00229 0.00000 -0.00535 -0.00539 -1.75384 D30 2.48492 0.00236 0.00000 -0.00382 -0.00386 2.48105 D31 2.70267 0.00151 0.00000 -0.00363 -0.00357 2.69910 D32 0.48356 0.00167 0.00000 -0.00338 -0.00338 0.48018 D33 -1.56626 0.00175 0.00000 -0.00185 -0.00185 -1.56811 D34 0.83860 -0.00032 0.00000 -0.04243 -0.04247 0.79613 D35 -1.25754 -0.00072 0.00000 -0.05641 -0.05644 -1.31398 D36 2.98626 -0.00073 0.00000 -0.05813 -0.05817 2.92809 D37 3.01063 -0.00019 0.00000 -0.03563 -0.03563 2.97501 D38 0.91449 -0.00059 0.00000 -0.04961 -0.04960 0.86490 D39 -1.12489 -0.00060 0.00000 -0.05133 -0.05133 -1.17622 D40 -1.08559 0.00014 0.00000 -0.04036 -0.04033 -1.12591 D41 3.10146 -0.00026 0.00000 -0.05434 -0.05430 3.04716 D42 1.06208 -0.00027 0.00000 -0.05606 -0.05603 1.00605 D43 -1.06111 0.00041 0.00000 0.00628 0.00644 -1.05467 D44 1.94368 0.00124 0.00000 0.02029 0.02040 1.96408 D45 3.09544 0.00024 0.00000 -0.00345 -0.00338 3.09205 D46 -0.18296 0.00107 0.00000 0.01056 0.01058 -0.17238 D47 0.96445 0.00059 0.00000 -0.00569 -0.00565 0.95880 D48 -2.31394 0.00142 0.00000 0.00832 0.00832 -2.30563 D49 2.68443 0.00140 0.00000 0.00141 0.00131 2.68574 D50 -1.52984 0.00138 0.00000 0.00434 0.00427 -1.52557 D51 0.64863 0.00097 0.00000 0.00256 0.00242 0.65105 D52 0.73823 0.00127 0.00000 -0.00526 -0.00526 0.73298 D53 2.80715 0.00124 0.00000 -0.00233 -0.00230 2.80485 D54 -1.29757 0.00083 0.00000 -0.00411 -0.00415 -1.30172 D55 -1.42461 0.00168 0.00000 -0.00436 -0.00437 -1.42898 D56 0.64431 0.00166 0.00000 -0.00142 -0.00141 0.64289 D57 2.82277 0.00125 0.00000 -0.00320 -0.00326 2.81951 D58 0.10705 -0.00036 0.00000 0.01014 0.01015 0.11720 D59 -2.93337 -0.00093 0.00000 -0.00005 -0.00003 -2.93340 D60 3.02667 0.00053 0.00000 0.00658 0.00658 3.03325 D61 -0.01375 -0.00004 0.00000 -0.00360 -0.00360 -0.01734 D62 2.89925 0.00100 0.00000 -0.00220 -0.00226 2.89699 D63 -0.23260 0.00092 0.00000 -0.00268 -0.00272 -0.23532 D64 0.02226 -0.00001 0.00000 0.00280 0.00280 0.02506 D65 -3.10958 -0.00009 0.00000 0.00232 0.00234 -3.10725 D66 -3.00947 -0.00074 0.00000 -0.01058 -0.01053 -3.02000 D67 0.12236 -0.00075 0.00000 -0.01057 -0.01053 0.11183 D68 0.00014 0.00008 0.00000 0.00308 0.00306 0.00320 D69 3.13197 0.00006 0.00000 0.00308 0.00306 3.13503 D70 0.54685 -0.00178 0.00000 0.00935 0.00930 0.55616 D71 2.77874 -0.00210 0.00000 0.00879 0.00879 2.78753 D72 -1.43882 -0.00220 0.00000 0.00864 0.00864 -1.43018 D73 -1.45926 -0.00218 0.00000 0.00924 0.00920 -1.45005 D74 0.77263 -0.00251 0.00000 0.00868 0.00869 0.78133 D75 2.83826 -0.00261 0.00000 0.00853 0.00854 2.84680 D76 2.73772 -0.00215 0.00000 0.00757 0.00751 2.74523 D77 -1.31357 -0.00248 0.00000 0.00701 0.00700 -1.30657 D78 0.75205 -0.00258 0.00000 0.00686 0.00685 0.75890 D79 0.01449 -0.00009 0.00000 -0.00124 -0.00122 0.01327 D80 -3.11845 -0.00007 0.00000 -0.00124 -0.00122 -3.11967 D81 -0.02224 0.00006 0.00000 -0.00079 -0.00080 -0.02304 D82 3.11070 0.00013 0.00000 -0.00036 -0.00039 3.11031 Item Value Threshold Converged? Maximum Force 0.002613 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.121438 0.001800 NO RMS Displacement 0.022967 0.001200 NO Predicted change in Energy=-1.176938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035192 -0.159876 0.123852 2 6 0 0.043462 0.051081 1.670010 3 6 0 2.485730 0.061450 0.687317 4 6 0 1.409830 0.063949 -0.454867 5 1 0 -0.391817 -1.154860 -0.106720 6 1 0 -0.723925 0.557783 -0.304670 7 1 0 1.649111 -0.724281 -1.156533 8 1 0 1.468288 1.006622 -0.985533 9 6 0 0.948669 -1.060883 2.094437 10 6 0 2.147223 -1.109065 1.547994 11 1 0 3.483882 0.048055 0.277394 12 1 0 -0.913125 0.010214 2.167587 13 6 0 2.253663 1.275311 1.649807 14 1 0 2.663872 0.991298 2.610513 15 1 0 2.750422 2.182543 1.331280 16 6 0 0.732107 1.455847 1.786864 17 1 0 0.452258 2.014004 2.669550 18 1 0 0.384042 2.017757 0.928056 19 6 0 2.781038 -2.413329 1.861729 20 6 0 0.681472 -2.341057 2.795426 21 8 0 1.840303 -3.105750 2.629603 22 8 0 3.837476 -2.872051 1.569277 23 8 0 -0.270905 -2.735008 3.387184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562464 0.000000 3 C 2.592590 2.632577 0.000000 4 C 1.572609 2.526307 1.569125 0.000000 5 H 1.081822 2.191011 3.223381 2.202869 0.000000 6 H 1.083060 2.178300 3.395920 2.195300 1.755741 7 H 2.189706 3.341951 2.171886 1.082080 2.335143 8 H 2.202703 3.161502 2.174159 1.083354 2.984009 9 C 2.379706 1.495326 2.366891 2.824335 2.578919 10 C 2.773459 2.405543 1.491797 2.435399 3.030990 11 H 3.528553 3.711586 1.079131 2.199580 4.076222 12 H 2.230818 1.079034 3.707566 3.503751 2.607994 13 C 3.102766 2.526685 1.566429 2.570818 3.998710 14 H 3.846249 2.938554 2.143603 3.439354 4.618072 15 H 3.834638 3.462008 2.232439 3.078303 4.804141 16 C 2.442318 1.568839 2.495704 2.724344 3.415357 17 H 3.382889 2.240371 3.446262 3.805475 4.296724 18 H 2.358937 2.129391 2.881352 2.604243 3.426109 19 C 4.003676 3.688414 2.755174 3.658380 3.940247 20 C 3.522566 2.719548 3.670356 4.108402 3.313829 21 O 4.298191 3.756998 3.770970 4.443677 4.034327 22 O 4.943956 4.790551 3.348208 4.314015 4.862574 23 O 4.163677 3.287827 4.765343 5.041864 3.836515 6 7 8 9 10 6 H 0.000000 7 H 2.828544 0.000000 8 H 2.338981 1.748703 0.000000 9 C 3.342658 3.342562 3.745770 0.000000 10 C 3.801873 2.776804 3.369844 1.318125 0.000000 11 H 4.278348 2.453371 2.564460 3.310392 2.177156 12 H 2.539229 4.260788 4.075061 2.149157 3.316989 13 C 3.633299 3.498484 2.762974 2.712657 2.388922 14 H 4.490368 4.261876 3.789618 2.723914 2.409854 15 H 4.169804 3.981422 2.897289 3.787946 3.353431 16 C 2.702049 3.775903 2.903438 2.544687 2.939114 17 H 3.514253 4.854850 3.925145 3.167351 3.726172 18 H 2.208785 3.669425 2.420703 3.340251 3.642822 19 C 5.079917 3.639237 4.639643 2.289288 1.483663 20 C 4.470907 4.378158 5.110938 1.483788 2.285239 21 O 5.348523 4.476916 5.488097 2.294100 2.291469 22 O 6.006814 4.102669 5.213848 3.449830 2.442442 23 O 4.967644 5.326805 6.012091 2.441567 3.445817 11 12 13 14 15 11 H 0.000000 12 H 4.786223 0.000000 13 C 2.214297 3.449220 0.000000 14 H 2.646804 3.735455 1.082539 0.000000 15 H 2.490920 4.340507 1.082265 1.750141 0.000000 16 C 3.439861 2.222970 1.538347 2.150795 2.192997 17 H 4.333371 2.476169 2.197863 2.437345 2.664756 18 H 3.729892 2.692455 2.137203 3.013621 2.406138 19 C 3.010402 4.428765 3.732171 3.487964 4.626485 20 C 4.461148 2.909536 4.106379 3.881841 5.185291 21 O 4.263887 4.183785 4.508278 4.179047 5.520870 22 O 3.212632 5.588706 4.440220 4.169770 5.175640 23 O 5.613792 3.071825 5.047235 4.806401 6.126783 16 17 18 19 20 16 C 0.000000 17 H 1.081197 0.000000 18 H 1.083718 1.742834 0.000000 19 C 4.378842 5.067255 5.123658 0.000000 20 C 3.928899 4.362906 4.751295 2.298954 0.000000 21 O 4.769327 5.304729 5.591627 1.397877 1.398263 22 O 5.331169 6.045149 6.020598 1.188282 3.427208 23 O 4.596774 4.857065 5.391201 3.427076 1.188443 21 22 23 21 O 0.000000 22 O 2.273237 0.000000 23 O 2.273450 4.494703 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 -1.568206 0.770450 1.375701 2 6 0 -1.110555 1.293843 -0.023552 3 6 0 -1.069341 -1.338302 -0.047613 4 6 0 -1.737281 -0.788878 1.261639 5 1 0 -0.839085 1.023674 2.133725 6 1 0 -2.512154 1.229466 1.642691 7 1 0 -1.275139 -1.270305 2.113431 8 1 0 -2.785808 -1.061335 1.257759 9 6 0 0.224206 0.639141 -0.184113 10 6 0 0.265825 -0.676717 -0.118995 11 1 0 -1.040126 -2.417026 -0.042684 12 1 0 -1.047770 2.368950 -0.090756 13 6 0 -1.804020 -0.768400 -1.308231 14 1 0 -1.081788 -0.770545 -2.114623 15 1 0 -2.653098 -1.362254 -1.620803 16 6 0 -2.190952 0.684834 -0.984336 17 1 0 -2.381013 1.276949 -1.868793 18 1 0 -3.108438 0.665311 -0.407896 19 6 0 1.677021 -1.121446 -0.009455 20 6 0 1.605343 1.174659 -0.098637 21 8 0 2.435516 0.052748 -0.013387 22 8 0 2.163040 -2.202243 0.078163 23 8 0 2.022966 2.287246 -0.086839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864589 0.7997860 0.6115409 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8482394726 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701048873 A.U. after 12 cycles Convg = 0.7607D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548645 0.000784600 -0.001410971 2 6 0.000530109 0.000584889 0.000471296 3 6 0.001410893 0.000632020 0.002018665 4 6 -0.000313620 -0.000461528 -0.000847134 5 1 0.000145733 0.000090008 -0.000185290 6 1 -0.000137086 -0.000482226 -0.000244894 7 1 0.000128342 0.000510087 -0.000582066 8 1 -0.000532304 -0.000254758 0.000184200 9 6 -0.001462375 -0.002347345 -0.002510554 10 6 -0.003945554 -0.001475638 -0.003510077 11 1 0.000541955 -0.002132122 0.001318455 12 1 -0.001550708 0.000523789 -0.002922419 13 6 0.000991389 -0.002585440 0.001877691 14 1 0.002558806 0.004555496 0.000281186 15 1 -0.002433613 -0.000429315 -0.005038437 16 6 -0.001003421 0.000187068 -0.001627249 17 1 0.002117922 -0.004641482 0.003637509 18 1 -0.001643624 0.004180976 0.004006381 19 6 0.001522311 0.001356023 0.002313626 20 6 0.000643152 0.001506517 0.003037435 21 8 0.000167622 0.000210610 0.000394117 22 8 -0.000127724 -0.000149711 -0.000300610 23 8 -0.000156851 -0.000162516 -0.000360858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005038437 RMS 0.001910433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002633677 RMS 0.000907928 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- 0.00453 0.00507 0.00629 0.01513 0.01519 Eigenvalues --- 0.02181 0.02359 0.02411 0.03139 0.03279 Eigenvalues --- 0.04607 0.04657 0.04682 0.04777 0.04923 Eigenvalues --- 0.05010 0.05022 0.05668 0.05834 0.06956 Eigenvalues --- 0.07765 0.07771 0.08277 0.08287 0.09005 Eigenvalues --- 0.09032 0.09453 0.09751 0.11153 0.11190 Eigenvalues --- 0.11561 0.12352 0.14537 0.15377 0.21473 Eigenvalues --- 0.22124 0.23106 0.23418 0.23942 0.24967 Eigenvalues --- 0.25595 0.26350 0.27509 0.27871 0.28751 Eigenvalues --- 0.29942 0.33838 0.35203 0.36291 0.36806 Eigenvalues --- 0.36967 0.37120 0.37371 0.37679 0.37785 Eigenvalues --- 0.37826 0.38061 0.38085 0.38310 0.38530 Eigenvalues --- 0.59520 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00599 -0.00375 0.00021 0.00078 0.00387 R6 R7 R8 R9 R10 1 -0.00074 0.00161 0.00413 -0.00184 -0.00072 R11 R12 R13 R14 R15 1 0.00904 -0.00129 0.00046 0.00137 0.00003 R16 R17 R18 R19 R20 1 -0.00072 -0.00071 -0.00024 -0.00291 -0.00029 R21 R22 R23 R24 R25 1 0.00013 0.00029 0.00002 -0.00069 0.00012 A1 A2 A3 A4 A5 1 -0.01595 -0.02102 0.03210 -0.00650 0.00712 A6 A7 A8 A9 A10 1 0.00476 -0.03413 0.01055 0.00768 0.00500 A11 A12 A13 A14 A15 1 0.00938 -0.00076 0.02750 0.00468 -0.03958 A16 A17 A18 A19 A20 1 -0.00041 -0.00484 0.01078 -0.00842 0.01708 A21 A22 A23 A24 A25 1 -0.01516 0.03783 -0.03214 0.00177 -0.00585 A26 A27 A28 A29 A30 1 -0.00557 -0.00137 0.00209 -0.00249 0.00048 A31 A32 A33 A34 A35 1 0.00140 0.00911 -0.01885 0.00348 -0.00298 A36 A37 A38 A39 A40 1 0.00722 -0.00601 0.00633 -0.00443 0.00811 A41 A42 A43 A44 A45 1 -0.00057 -0.00460 0.00003 0.00025 -0.00029 A46 A47 A48 A49 D1 1 0.00094 -0.00074 -0.00021 -0.00037 -0.11838 D2 D3 D4 D5 D6 1 -0.10772 -0.11765 -0.14873 -0.13807 -0.14800 D7 D8 D9 D10 D11 1 -0.13561 -0.12494 -0.13487 0.17322 0.22637 D12 D13 D14 D15 D16 1 0.22994 0.21282 0.26597 0.26953 0.20642 D17 D18 D19 D20 D21 1 0.25957 0.26313 -0.00420 0.05840 -0.01020 D22 D23 D24 D25 D26 1 0.05241 0.00091 0.06351 -0.03072 -0.04150 D27 D28 D29 D30 D31 1 -0.03643 -0.06234 -0.07312 -0.06805 -0.04807 D32 D33 D34 D35 D36 1 -0.05884 -0.05378 -0.13037 -0.17106 -0.17635 D37 D38 D39 D40 D41 1 -0.10994 -0.15064 -0.15593 -0.12139 -0.16209 D42 D43 D44 D45 D46 1 -0.16738 0.01086 0.01191 -0.01465 -0.01360 D47 D48 D49 D50 D51 1 -0.02440 -0.02336 -0.03999 -0.02948 -0.02808 D52 D53 D54 D55 D56 1 -0.05339 -0.04287 -0.04147 -0.05566 -0.04515 D57 D58 D59 D60 D61 1 -0.04375 0.03886 0.03833 -0.01078 -0.01130 D62 D63 D64 D65 D66 1 -0.04796 -0.04727 0.01130 0.01199 0.00603 D67 D68 D69 D70 D71 1 0.00417 0.00713 0.00528 0.07410 0.08385 D72 D73 D74 D75 D76 1 0.08261 0.08381 0.09356 0.09232 0.07688 D77 D78 D79 D80 D81 1 0.08662 0.08539 0.00030 0.00194 -0.00666 D82 1 -0.00728 RFO step: Lambda0=6.449256850D-03 Lambda=-7.97626131D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.151 Iteration 1 RMS(Cart)= 0.02262716 RMS(Int)= 0.00047547 Iteration 2 RMS(Cart)= 0.00053547 RMS(Int)= 0.00007526 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95263 0.00162 0.00000 0.00211 0.00215 2.95477 R2 2.97180 -0.00068 0.00000 -0.00334 -0.00330 2.96850 R3 2.04435 -0.00009 0.00000 0.00008 0.00008 2.04443 R4 2.04669 -0.00014 0.00000 0.00017 0.00017 2.04685 R5 2.82576 0.00016 0.00000 0.00018 0.00018 2.82593 R6 2.03908 0.00001 0.00000 -0.00015 -0.00015 2.03893 R7 2.96468 0.00032 0.00000 -0.00077 -0.00080 2.96388 R8 2.96522 0.00114 0.00000 0.00014 0.00014 2.96535 R9 2.81909 0.00001 0.00000 -0.00061 -0.00063 2.81846 R10 2.03926 0.00003 0.00000 -0.00014 -0.00014 2.03912 R11 2.96012 0.00045 0.00000 0.00159 0.00160 2.96172 R12 2.04483 0.00003 0.00000 -0.00043 -0.00043 2.04441 R13 2.04724 -0.00034 0.00000 0.00010 0.00010 2.04734 R14 2.49090 -0.00004 0.00000 -0.00004 -0.00007 2.49082 R15 2.80395 -0.00001 0.00000 -0.00003 -0.00003 2.80392 R16 2.80372 -0.00005 0.00000 -0.00023 -0.00023 2.80349 R17 2.04570 0.00002 0.00000 -0.00020 -0.00020 2.04550 R18 2.04519 0.00001 0.00000 0.00006 0.00006 2.04524 R19 2.90705 0.00057 0.00000 0.00213 0.00211 2.90917 R20 2.04317 0.00003 0.00000 -0.00001 -0.00001 2.04316 R21 2.04793 -0.00048 0.00000 0.00002 0.00002 2.04795 R22 2.64161 0.00002 0.00000 0.00022 0.00023 2.64183 R23 2.24553 0.00002 0.00000 0.00001 0.00001 2.24554 R24 2.64233 0.00000 0.00000 -0.00009 -0.00009 2.64225 R25 2.24583 0.00000 0.00000 0.00001 0.00001 2.24585 A1 1.87411 0.00027 0.00000 -0.00254 -0.00297 1.87114 A2 1.93016 -0.00011 0.00000 -0.00834 -0.00826 1.92190 A3 1.91142 0.00022 0.00000 0.01023 0.01037 1.92179 A4 1.93411 -0.00033 0.00000 -0.00312 -0.00305 1.93106 A5 1.92241 0.00005 0.00000 0.00296 0.00306 1.92547 A6 1.89175 -0.00010 0.00000 0.00100 0.00096 1.89271 A7 1.78334 0.00019 0.00000 -0.00729 -0.00737 1.77597 A8 1.98950 -0.00016 0.00000 0.00093 0.00105 1.99056 A9 1.78923 0.00087 0.00000 0.00616 0.00604 1.79527 A10 1.95801 0.00023 0.00000 0.00290 0.00288 1.96089 A11 1.95950 -0.00084 0.00000 -0.00133 -0.00124 1.95827 A12 1.97002 -0.00023 0.00000 -0.00163 -0.00164 1.96838 A13 1.83965 0.00024 0.00000 0.01198 0.01187 1.85151 A14 1.93663 -0.00001 0.00000 0.00254 0.00265 1.93928 A15 1.92245 0.00030 0.00000 -0.01527 -0.01536 1.90709 A16 2.00347 -0.00006 0.00000 -0.00211 -0.00216 2.00132 A17 1.79252 -0.00056 0.00000 -0.00083 -0.00069 1.79183 A18 1.96066 0.00007 0.00000 0.00312 0.00309 1.96375 A19 1.94115 -0.00003 0.00000 -0.00340 -0.00390 1.93724 A20 1.91574 0.00014 0.00000 0.00612 0.00623 1.92196 A21 1.93231 -0.00030 0.00000 -0.00538 -0.00535 1.92696 A22 1.89571 0.00025 0.00000 0.01381 0.01395 1.90966 A23 1.89752 0.00012 0.00000 -0.01105 -0.01098 1.88654 A24 1.87998 -0.00017 0.00000 0.00025 0.00024 1.88023 A25 2.04875 -0.00001 0.00000 -0.00299 -0.00307 2.04567 A26 2.30052 0.00022 0.00000 0.00198 0.00203 2.30255 A27 1.90504 0.00002 0.00000 -0.00008 -0.00006 1.90498 A28 2.00074 0.00032 0.00000 0.00283 0.00274 2.00348 A29 2.36717 -0.00028 0.00000 -0.00192 -0.00188 2.36529 A30 1.91019 0.00002 0.00000 0.00011 0.00011 1.91030 A31 1.86069 0.00010 0.00000 0.00260 0.00261 1.86330 A32 1.98314 -0.00034 0.00000 -0.00093 -0.00087 1.98226 A33 1.86734 0.00044 0.00000 -0.00247 -0.00260 1.86475 A34 1.88303 0.00007 0.00000 0.00134 0.00132 1.88435 A35 1.90341 0.00015 0.00000 0.00037 0.00046 1.90388 A36 1.96257 -0.00038 0.00000 -0.00068 -0.00070 1.96188 A37 1.89910 0.00011 0.00000 0.00064 0.00062 1.89973 A38 1.99264 -0.00030 0.00000 -0.00143 -0.00141 1.99123 A39 1.83824 0.00029 0.00000 0.00026 0.00024 1.83848 A40 1.97070 -0.00004 0.00000 -0.00087 -0.00083 1.96987 A41 1.88380 0.00004 0.00000 0.00232 0.00227 1.88607 A42 1.87147 -0.00007 0.00000 -0.00062 -0.00062 1.87085 A43 1.83808 -0.00003 0.00000 -0.00007 -0.00007 1.83800 A44 2.30112 0.00002 0.00000 0.00011 0.00011 2.30123 A45 2.14395 0.00001 0.00000 -0.00004 -0.00003 2.14391 A46 1.84063 -0.00004 0.00000 0.00001 0.00000 1.84063 A47 2.29901 0.00002 0.00000 -0.00002 -0.00002 2.29900 A48 2.14350 0.00002 0.00000 0.00002 0.00002 2.14352 A49 1.93049 0.00002 0.00000 -0.00003 -0.00003 1.93045 D1 -1.11699 0.00052 0.00000 -0.03358 -0.03359 -1.15058 D2 3.04987 0.00020 0.00000 -0.03283 -0.03283 3.01704 D3 0.91504 -0.00001 0.00000 -0.03545 -0.03545 0.87959 D4 0.99524 0.00023 0.00000 -0.04392 -0.04394 0.95130 D5 -1.12109 -0.00010 0.00000 -0.04316 -0.04318 -1.16427 D6 3.02727 -0.00031 0.00000 -0.04578 -0.04580 2.98147 D7 3.07893 0.00017 0.00000 -0.04139 -0.04137 3.03756 D8 0.96260 -0.00015 0.00000 -0.04063 -0.04061 0.92199 D9 -1.17223 -0.00036 0.00000 -0.04325 -0.04323 -1.21546 D10 0.24664 -0.00042 0.00000 0.05164 0.05160 0.29824 D11 2.34495 -0.00004 0.00000 0.07075 0.07070 2.41565 D12 -1.86504 -0.00034 0.00000 0.07158 0.07159 -1.79345 D13 -1.86310 -0.00027 0.00000 0.06528 0.06529 -1.79780 D14 0.23521 0.00011 0.00000 0.08439 0.08439 0.31960 D15 2.30841 -0.00019 0.00000 0.08523 0.08528 2.39369 D16 2.32688 0.00004 0.00000 0.06412 0.06407 2.39094 D17 -1.85800 0.00042 0.00000 0.08323 0.08317 -1.77483 D18 0.21520 0.00011 0.00000 0.08407 0.08406 0.29926 D19 1.00347 -0.00026 0.00000 -0.00385 -0.00400 0.99947 D20 -1.85075 -0.00138 0.00000 0.00162 0.00152 -1.84923 D21 3.14138 -0.00021 0.00000 -0.00577 -0.00584 3.13555 D22 0.28716 -0.00133 0.00000 -0.00030 -0.00031 0.28684 D23 -0.90145 -0.00104 0.00000 -0.00669 -0.00670 -0.90815 D24 2.52751 -0.00216 0.00000 -0.00122 -0.00118 2.52633 D25 -1.43611 0.00176 0.00000 0.00514 0.00528 -1.43082 D26 2.62816 0.00194 0.00000 0.00688 0.00696 2.63512 D27 0.57987 0.00200 0.00000 0.00825 0.00832 0.58819 D28 0.46508 0.00210 0.00000 -0.00056 -0.00054 0.46453 D29 -1.75384 0.00229 0.00000 0.00118 0.00113 -1.75271 D30 2.48105 0.00235 0.00000 0.00254 0.00250 2.48355 D31 2.69910 0.00151 0.00000 0.00090 0.00097 2.70007 D32 0.48018 0.00170 0.00000 0.00264 0.00265 0.48283 D33 -1.56811 0.00176 0.00000 0.00401 0.00401 -1.56410 D34 0.79613 -0.00012 0.00000 -0.04269 -0.04272 0.75341 D35 -1.31398 -0.00044 0.00000 -0.05720 -0.05723 -1.37121 D36 2.92809 -0.00044 0.00000 -0.05903 -0.05907 2.86902 D37 2.97501 -0.00004 0.00000 -0.03586 -0.03584 2.93916 D38 0.86490 -0.00035 0.00000 -0.05037 -0.05035 0.81455 D39 -1.17622 -0.00036 0.00000 -0.05220 -0.05219 -1.22840 D40 -1.12591 0.00027 0.00000 -0.04109 -0.04105 -1.16697 D41 3.04716 -0.00005 0.00000 -0.05560 -0.05556 2.99160 D42 1.00605 -0.00005 0.00000 -0.05743 -0.05740 0.94865 D43 -1.05467 0.00038 0.00000 0.00743 0.00759 -1.04708 D44 1.96408 0.00115 0.00000 0.01979 0.01990 1.98399 D45 3.09205 0.00024 0.00000 -0.00313 -0.00305 3.08900 D46 -0.17238 0.00102 0.00000 0.00923 0.00926 -0.16312 D47 0.95880 0.00057 0.00000 -0.00523 -0.00518 0.95362 D48 -2.30563 0.00135 0.00000 0.00714 0.00713 -2.29850 D49 2.68574 0.00143 0.00000 0.00711 0.00701 2.69275 D50 -1.52557 0.00138 0.00000 0.00994 0.00987 -1.51570 D51 0.65105 0.00099 0.00000 0.00660 0.00646 0.65751 D52 0.73298 0.00130 0.00000 -0.00012 -0.00012 0.73286 D53 2.80485 0.00126 0.00000 0.00271 0.00274 2.80759 D54 -1.30172 0.00087 0.00000 -0.00063 -0.00067 -1.30238 D55 -1.42898 0.00169 0.00000 0.00127 0.00126 -1.42772 D56 0.64289 0.00165 0.00000 0.00410 0.00412 0.64701 D57 2.81951 0.00125 0.00000 0.00076 0.00071 2.82022 D58 0.11720 -0.00039 0.00000 0.00939 0.00940 0.12660 D59 -2.93340 -0.00094 0.00000 0.00043 0.00046 -2.93294 D60 3.03325 0.00052 0.00000 0.00555 0.00555 3.03880 D61 -0.01734 -0.00003 0.00000 -0.00340 -0.00340 -0.02074 D62 2.89699 0.00102 0.00000 -0.00284 -0.00290 2.89409 D63 -0.23532 0.00094 0.00000 -0.00318 -0.00322 -0.23854 D64 0.02506 -0.00003 0.00000 0.00270 0.00270 0.02777 D65 -3.10725 -0.00010 0.00000 0.00236 0.00238 -3.10486 D66 -3.02000 -0.00070 0.00000 -0.00922 -0.00916 -3.02916 D67 0.11183 -0.00071 0.00000 -0.00921 -0.00916 0.10267 D68 0.00320 0.00007 0.00000 0.00285 0.00283 0.00603 D69 3.13503 0.00005 0.00000 0.00285 0.00283 3.13786 D70 0.55616 -0.00180 0.00000 0.00397 0.00393 0.56008 D71 2.78753 -0.00213 0.00000 0.00193 0.00193 2.78946 D72 -1.43018 -0.00221 0.00000 0.00215 0.00215 -1.42802 D73 -1.45005 -0.00222 0.00000 0.00204 0.00200 -1.44805 D74 0.78133 -0.00255 0.00000 -0.00001 0.00000 0.78133 D75 2.84680 -0.00263 0.00000 0.00022 0.00023 2.84703 D76 2.74523 -0.00217 0.00000 0.00054 0.00048 2.74571 D77 -1.30657 -0.00250 0.00000 -0.00151 -0.00152 -1.30809 D78 0.75890 -0.00258 0.00000 -0.00128 -0.00129 0.75761 D79 0.01327 -0.00008 0.00000 -0.00107 -0.00105 0.01222 D80 -3.11967 -0.00007 0.00000 -0.00108 -0.00105 -3.12072 D81 -0.02304 0.00007 0.00000 -0.00084 -0.00085 -0.02389 D82 3.11031 0.00014 0.00000 -0.00054 -0.00057 3.10974 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.125782 0.001800 NO RMS Displacement 0.022640 0.001200 NO Predicted change in Energy=-2.138425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030023 -0.176643 0.122602 2 6 0 0.043488 0.052714 1.667541 3 6 0 2.485654 0.052926 0.683925 4 6 0 1.406876 0.086284 -0.455157 5 1 0 -0.346562 -1.189380 -0.088578 6 1 0 -0.744654 0.505428 -0.321574 7 1 0 1.649506 -0.657720 -1.202150 8 1 0 1.450470 1.058413 -0.931430 9 6 0 0.945362 -1.059714 2.098129 10 6 0 2.140781 -1.114585 1.545578 11 1 0 3.483457 0.030742 0.273733 12 1 0 -0.914367 0.019525 2.163074 13 6 0 2.259336 1.269017 1.646344 14 1 0 2.666887 0.985823 2.608302 15 1 0 2.758962 2.173859 1.325414 16 6 0 0.736977 1.455008 1.779698 17 1 0 0.457874 2.016146 2.660723 18 1 0 0.390332 2.015833 0.919593 19 6 0 2.773268 -2.418011 1.864856 20 6 0 0.677105 -2.336154 2.805460 21 8 0 1.833507 -3.104404 2.639523 22 8 0 3.828030 -2.880309 1.571962 23 8 0 -0.274382 -2.725046 3.401992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563599 0.000000 3 C 2.587744 2.632808 0.000000 4 C 1.570865 2.523054 1.569198 0.000000 5 H 1.081864 2.186067 3.187716 2.199147 0.000000 6 H 1.083149 2.186938 3.413309 2.196044 1.756456 7 H 2.192538 3.364392 2.182072 1.081854 2.346699 8 H 2.197319 3.121807 2.166098 1.083407 2.998717 9 C 2.373583 1.495419 2.368637 2.836473 2.543141 10 C 2.759888 2.403352 1.491464 2.446149 2.977068 11 H 3.522838 3.711680 1.079055 2.201489 4.035965 12 H 2.232503 1.078953 3.707984 3.499681 2.617974 13 C 3.106909 2.527810 1.567274 2.557704 3.980499 14 H 3.847512 2.939038 2.146246 3.432431 4.591900 15 H 3.840580 3.462674 2.232614 3.058846 4.791141 16 C 2.448783 1.568418 2.494881 2.704949 3.414279 17 H 3.389458 2.239016 3.445847 3.785985 4.298973 18 H 2.370410 2.129217 2.880785 2.578073 3.439886 19 C 3.989689 3.687155 2.753697 3.677088 3.880564 20 C 3.515856 2.720849 3.671439 4.127033 3.276956 21 O 4.287122 3.757168 3.770728 4.465372 3.982782 22 O 4.928998 4.789000 3.345810 4.332652 4.800401 23 O 4.160344 3.290184 4.766846 5.060416 3.814126 6 7 8 9 10 6 H 0.000000 7 H 2.803628 0.000000 8 H 2.344417 1.748719 0.000000 9 C 3.340776 3.398420 3.730928 0.000000 10 C 3.799531 2.828442 3.366603 1.318086 0.000000 11 H 4.296119 2.452669 2.577122 3.310505 2.175349 12 H 2.537397 4.284488 4.030844 2.151177 3.316841 13 C 3.671475 3.492581 2.709896 2.711756 2.388674 14 H 4.522562 4.272685 3.743613 2.721790 2.412029 15 H 4.215633 3.954404 2.837202 3.787113 3.353280 16 C 2.740854 3.766663 2.831356 2.543354 2.937395 17 H 3.552807 4.846786 3.847864 3.164659 3.725211 18 H 2.260534 3.638021 2.338125 3.340059 3.640803 19 C 5.069787 3.710524 4.653443 2.289242 1.483542 20 C 4.458063 4.452375 5.107399 1.483772 2.285143 21 O 5.333469 4.558351 5.497951 2.294050 2.291399 22 O 5.996510 4.169120 5.237680 3.449811 2.442394 23 O 4.951975 5.401232 6.005683 2.441550 3.445703 11 12 13 14 15 11 H 0.000000 12 H 4.786501 0.000000 13 C 2.217173 3.449729 0.000000 14 H 2.651260 3.735952 1.082432 0.000000 15 H 2.494770 4.340067 1.082295 1.750917 0.000000 16 C 3.440875 2.221379 1.539465 2.152039 2.193524 17 H 4.335170 2.473297 2.198279 2.438042 2.665133 18 H 3.731641 2.689560 2.139878 3.015852 2.408334 19 C 3.005400 4.430481 3.729081 3.485701 4.623469 20 C 4.459534 2.914561 4.104176 3.877322 5.183135 21 O 4.260098 4.187689 4.504946 4.174380 5.517554 22 O 3.205986 5.590060 4.436579 4.167641 5.171876 23 O 5.612640 3.078500 5.045251 4.801203 6.124755 16 17 18 19 20 16 C 0.000000 17 H 1.081193 0.000000 18 H 1.083729 1.742440 0.000000 19 C 4.376529 5.065195 5.121609 0.000000 20 C 3.927936 4.360221 4.751687 2.298986 0.000000 21 O 4.767590 5.302155 5.590862 1.397997 1.398216 22 O 5.328484 6.043064 6.017936 1.188288 3.427236 23 O 4.596470 4.854336 5.392595 3.427132 1.188451 21 22 23 21 O 0.000000 22 O 2.273329 0.000000 23 O 2.273427 4.494764 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 -1.552023 0.768421 1.381830 2 6 0 -1.105181 1.297737 -0.019954 3 6 0 -1.072665 -1.334725 -0.047650 4 6 0 -1.767097 -0.781739 1.246319 5 1 0 -0.792121 0.984864 2.120838 6 1 0 -2.472950 1.250799 1.685830 7 1 0 -1.367949 -1.290081 2.113890 8 1 0 -2.823884 -1.012635 1.185830 9 6 0 0.227984 0.640219 -0.183109 10 6 0 0.263606 -0.675536 -0.113316 11 1 0 -1.042935 -2.413355 -0.042080 12 1 0 -1.043032 2.372956 -0.084617 13 6 0 -1.801302 -0.760965 -1.311072 14 1 0 -1.077725 -0.762190 -2.116115 15 1 0 -2.651833 -1.351657 -1.625784 16 6 0 -2.185979 0.692948 -0.982265 17 1 0 -2.373057 1.288004 -1.865378 18 1 0 -3.104362 0.675718 -0.407162 19 6 0 1.672844 -1.126620 -0.006217 20 6 0 1.611509 1.169682 -0.098811 21 8 0 2.436705 0.044220 -0.012802 22 8 0 2.154179 -2.209514 0.081447 23 8 0 2.034074 2.280425 -0.088618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882543 0.7994258 0.6112843 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9595571379 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701059086 A.U. after 12 cycles Convg = 0.6728D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002595040 0.000440772 -0.001376466 2 6 0.000563371 0.000477763 0.000483127 3 6 0.001394345 0.000909243 0.001919893 4 6 -0.000400570 -0.000087748 -0.000688161 5 1 -0.000421440 0.000383345 -0.000739052 6 1 0.000227769 0.000108831 0.000156467 7 1 0.000127084 -0.000107327 0.000097598 8 1 -0.000430693 -0.000707445 -0.000683751 9 6 -0.001413164 -0.002288872 -0.002611986 10 6 -0.003546683 -0.001507566 -0.003413637 11 1 0.000532359 -0.001749469 0.001314043 12 1 -0.001498584 0.000192882 -0.002865680 13 6 0.000780163 -0.002718016 0.001967085 14 1 0.002538144 0.004502594 0.000278339 15 1 -0.002373961 -0.000442160 -0.004979823 16 6 -0.001159994 0.000276718 -0.001532220 17 1 0.002082254 -0.004611552 0.003625271 18 1 -0.001590469 0.004188097 0.004033375 19 6 0.001456968 0.001312193 0.002233986 20 6 0.000648837 0.001531417 0.003045970 21 8 0.000170335 0.000210620 0.000383350 22 8 -0.000129843 -0.000148317 -0.000288523 23 8 -0.000151266 -0.000166005 -0.000359206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979823 RMS 0.001882497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631893 RMS 0.000914208 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 36 37 38 Eigenvalues --- 0.00494 0.00527 0.00668 0.01513 0.01519 Eigenvalues --- 0.02187 0.02360 0.02411 0.03138 0.03279 Eigenvalues --- 0.04610 0.04657 0.04681 0.04779 0.04928 Eigenvalues --- 0.05010 0.05023 0.05667 0.05835 0.06956 Eigenvalues --- 0.07763 0.07771 0.08277 0.08287 0.09003 Eigenvalues --- 0.09029 0.09458 0.09750 0.11158 0.11194 Eigenvalues --- 0.11564 0.12365 0.14540 0.15382 0.21487 Eigenvalues --- 0.22115 0.23105 0.23412 0.23930 0.24861 Eigenvalues --- 0.25593 0.26338 0.27503 0.27860 0.28685 Eigenvalues --- 0.29937 0.33833 0.35197 0.36294 0.36806 Eigenvalues --- 0.36968 0.37120 0.37373 0.37676 0.37787 Eigenvalues --- 0.37824 0.38061 0.38084 0.38309 0.38530 Eigenvalues --- 0.59487 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00651 -0.01390 0.00026 0.00045 -0.00144 R6 R7 R8 R9 R10 1 -0.00033 -0.00336 -0.00207 -0.00190 -0.00037 R11 R12 R13 R14 R15 1 0.00405 -0.00138 0.00034 -0.00111 -0.00038 R16 R17 R18 R19 R20 1 -0.00080 -0.00062 0.00035 0.01108 0.00004 R21 R22 R23 R24 R25 1 0.00004 0.00096 0.00004 0.00017 0.00000 A1 A2 A3 A4 A5 1 -0.00729 -0.02855 0.03367 -0.01071 0.01036 A6 A7 A8 A9 A10 1 0.00265 -0.01716 -0.00026 0.02369 0.01080 A11 A12 A13 A14 A15 1 -0.01089 -0.00643 0.04341 0.01007 -0.05357 A16 A17 A18 A19 A20 1 -0.00953 -0.00260 0.01008 -0.01477 0.02074 A21 A22 A23 A24 A25 1 -0.01782 0.04771 -0.03608 0.00026 -0.01171 A26 A27 A28 A29 A30 1 0.01623 0.00061 0.01165 -0.00576 0.00029 A31 A32 A33 A34 A35 1 0.01053 -0.00643 -0.00402 0.00394 0.00269 A36 A37 A38 A39 A40 1 -0.00559 0.00507 -0.00790 0.00196 -0.00720 A41 A42 A43 A44 A45 1 0.01061 -0.00092 -0.00055 0.00060 -0.00004 A46 A47 A48 A49 D1 1 -0.00075 0.00069 0.00008 0.00023 -0.10161 D2 D3 D4 D5 D6 1 -0.10342 -0.11136 -0.13539 -0.13720 -0.14514 D7 D8 D9 D10 D11 1 -0.12890 -0.13071 -0.13865 0.16147 0.22571 D12 D13 D14 D15 D16 1 0.22792 0.20679 0.27103 0.27325 0.20367 D17 D18 D19 D20 D21 1 0.26791 0.27013 -0.01885 -0.04270 -0.02431 D22 D23 D24 D25 D26 1 -0.04815 -0.03322 -0.05707 0.03717 0.04869 D27 D28 D29 D30 D31 1 0.05281 0.02544 0.03695 0.04107 0.02556 D32 D33 D34 D35 D36 1 0.03708 0.04120 -0.14081 -0.18912 -0.19522 D37 D38 D39 D40 D41 1 -0.11697 -0.16528 -0.17138 -0.13528 -0.18359 D42 D43 D44 D45 D46 1 -0.18970 0.03134 0.11427 -0.00728 0.07564 D47 D48 D49 D50 D51 1 -0.01262 0.07030 0.04680 0.05491 0.04051 D52 D53 D54 D55 D56 1 0.01976 0.02787 0.01347 0.02748 0.03560 D57 D58 D59 D60 D61 1 0.02119 0.02733 -0.03363 0.04915 -0.01181 D62 D63 D64 D65 D66 1 0.02762 0.02431 0.00704 0.00374 -0.06818 D67 D68 D69 D70 D71 1 -0.06666 0.01219 0.01371 -0.01335 -0.02521 D72 D73 D74 D75 D76 1 -0.02372 -0.02488 -0.03674 -0.03525 -0.02808 D77 D78 D79 D80 D81 1 -0.03995 -0.03845 -0.00755 -0.00891 0.00095 D82 1 0.00388 RFO step: Lambda0=5.283219894D-03 Lambda=-8.41507212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.075 Iteration 1 RMS(Cart)= 0.02295454 RMS(Int)= 0.00047992 Iteration 2 RMS(Cart)= 0.00054523 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95477 0.00170 0.00000 -0.00194 -0.00191 2.95287 R2 2.96850 -0.00071 0.00000 0.00321 0.00325 2.97175 R3 2.04443 -0.00009 0.00000 -0.00007 -0.00007 2.04435 R4 2.04685 -0.00015 0.00000 -0.00018 -0.00018 2.04668 R5 2.82593 0.00016 0.00000 -0.00014 -0.00014 2.82580 R6 2.03893 0.00001 0.00000 0.00015 0.00015 2.03907 R7 2.96388 0.00035 0.00000 0.00037 0.00034 2.96422 R8 2.96535 0.00121 0.00000 0.00010 0.00010 2.96545 R9 2.81846 0.00001 0.00000 0.00058 0.00057 2.81903 R10 2.03912 0.00003 0.00000 0.00016 0.00016 2.03927 R11 2.96172 0.00046 0.00000 -0.00183 -0.00183 2.95989 R12 2.04441 0.00003 0.00000 0.00042 0.00042 2.04483 R13 2.04734 -0.00035 0.00000 -0.00013 -0.00013 2.04721 R14 2.49082 0.00001 0.00000 0.00009 0.00007 2.49089 R15 2.80392 -0.00001 0.00000 0.00009 0.00009 2.80401 R16 2.80349 -0.00006 0.00000 0.00025 0.00026 2.80375 R17 2.04550 0.00003 0.00000 0.00019 0.00019 2.04569 R18 2.04524 0.00001 0.00000 -0.00004 -0.00004 2.04520 R19 2.90917 0.00058 0.00000 -0.00188 -0.00190 2.90726 R20 2.04316 0.00002 0.00000 0.00003 0.00003 2.04319 R21 2.04795 -0.00053 0.00000 0.00001 0.00001 2.04796 R22 2.64183 0.00001 0.00000 -0.00024 -0.00023 2.64160 R23 2.24554 0.00001 0.00000 -0.00001 -0.00001 2.24553 R24 2.64225 0.00000 0.00000 0.00002 0.00001 2.64226 R25 2.24585 0.00000 0.00000 -0.00001 -0.00001 2.24584 A1 1.87114 0.00029 0.00000 0.00355 0.00312 1.87426 A2 1.92190 -0.00007 0.00000 0.00801 0.00810 1.93000 A3 1.92179 0.00019 0.00000 -0.01043 -0.01029 1.91150 A4 1.93106 -0.00032 0.00000 0.00281 0.00288 1.93394 A5 1.92547 0.00002 0.00000 -0.00292 -0.00281 1.92266 A6 1.89271 -0.00011 0.00000 -0.00106 -0.00109 1.89162 A7 1.77597 0.00024 0.00000 0.00716 0.00708 1.78305 A8 1.99056 -0.00017 0.00000 -0.00115 -0.00103 1.98953 A9 1.79527 0.00087 0.00000 -0.00563 -0.00574 1.78952 A10 1.96089 0.00022 0.00000 -0.00272 -0.00273 1.95816 A11 1.95827 -0.00088 0.00000 0.00137 0.00146 1.95973 A12 1.96838 -0.00022 0.00000 0.00128 0.00126 1.96964 A13 1.85151 0.00017 0.00000 -0.01180 -0.01192 1.83960 A14 1.93928 -0.00001 0.00000 -0.00259 -0.00248 1.93680 A15 1.90709 0.00041 0.00000 0.01516 0.01507 1.92216 A16 2.00132 -0.00004 0.00000 0.00195 0.00190 2.00322 A17 1.79183 -0.00059 0.00000 0.00118 0.00132 1.79315 A18 1.96375 0.00005 0.00000 -0.00324 -0.00326 1.96048 A19 1.93724 0.00002 0.00000 0.00419 0.00368 1.94093 A20 1.92196 0.00009 0.00000 -0.00607 -0.00597 1.91600 A21 1.92696 -0.00029 0.00000 0.00522 0.00526 1.93222 A22 1.90966 0.00018 0.00000 -0.01386 -0.01372 1.89594 A23 1.88654 0.00017 0.00000 0.01074 0.01080 1.89734 A24 1.88023 -0.00017 0.00000 -0.00023 -0.00024 1.87999 A25 2.04567 0.00001 0.00000 0.00304 0.00296 2.04863 A26 2.30255 0.00022 0.00000 -0.00315 -0.00310 2.29944 A27 1.90498 0.00001 0.00000 0.00000 0.00002 1.90500 A28 2.00348 0.00031 0.00000 -0.00253 -0.00264 2.00085 A29 2.36529 -0.00027 0.00000 0.00117 0.00116 2.36645 A30 1.91030 0.00002 0.00000 -0.00012 -0.00014 1.91016 A31 1.86330 0.00006 0.00000 -0.00202 -0.00201 1.86129 A32 1.98226 -0.00033 0.00000 0.00004 0.00011 1.98237 A33 1.86475 0.00048 0.00000 0.00297 0.00284 1.86759 A34 1.88435 0.00008 0.00000 -0.00121 -0.00123 1.88312 A35 1.90388 0.00015 0.00000 -0.00012 -0.00002 1.90385 A36 1.96188 -0.00039 0.00000 0.00021 0.00020 1.96207 A37 1.89973 0.00011 0.00000 -0.00039 -0.00041 1.89932 A38 1.99123 -0.00029 0.00000 0.00083 0.00085 1.99208 A39 1.83848 0.00029 0.00000 0.00007 0.00005 1.83854 A40 1.96987 -0.00002 0.00000 0.00050 0.00055 1.97042 A41 1.88607 0.00001 0.00000 -0.00197 -0.00201 1.88406 A42 1.87085 -0.00008 0.00000 0.00078 0.00078 1.87162 A43 1.83800 -0.00002 0.00000 0.00013 0.00014 1.83814 A44 2.30123 0.00002 0.00000 -0.00018 -0.00018 2.30105 A45 2.14391 0.00001 0.00000 0.00005 0.00004 2.14395 A46 1.84063 -0.00003 0.00000 0.00008 0.00007 1.84071 A47 2.29900 0.00002 0.00000 -0.00011 -0.00010 2.29890 A48 2.14352 0.00002 0.00000 0.00002 0.00002 2.14354 A49 1.93045 0.00003 0.00000 -0.00003 -0.00004 1.93042 D1 -1.15058 0.00069 0.00000 0.03339 0.03339 -1.11719 D2 3.01704 0.00036 0.00000 0.03263 0.03263 3.04966 D3 0.87959 0.00013 0.00000 0.03550 0.03550 0.91509 D4 0.95130 0.00044 0.00000 0.04354 0.04352 0.99482 D5 -1.16427 0.00011 0.00000 0.04278 0.04276 -1.12151 D6 2.98147 -0.00012 0.00000 0.04565 0.04563 3.02710 D7 3.03756 0.00039 0.00000 0.04072 0.04074 3.07830 D8 0.92199 0.00005 0.00000 0.03996 0.03998 0.96197 D9 -1.21546 -0.00018 0.00000 0.04282 0.04285 -1.17261 D10 0.29824 -0.00069 0.00000 -0.05161 -0.05164 0.24660 D11 2.41565 -0.00038 0.00000 -0.07038 -0.07042 2.34523 D12 -1.79345 -0.00072 0.00000 -0.07121 -0.07120 -1.86464 D13 -1.79780 -0.00060 0.00000 -0.06514 -0.06513 -1.86293 D14 0.31960 -0.00030 0.00000 -0.08391 -0.08391 0.23570 D15 2.39369 -0.00063 0.00000 -0.08474 -0.08468 2.30901 D16 2.39094 -0.00028 0.00000 -0.06374 -0.06379 2.32716 D17 -1.77483 0.00003 0.00000 -0.08251 -0.08257 -1.85740 D18 0.29926 -0.00031 0.00000 -0.08334 -0.08334 0.21592 D19 0.99947 -0.00024 0.00000 0.00453 0.00438 1.00385 D20 -1.84923 -0.00139 0.00000 0.00488 0.00478 -1.84445 D21 3.13555 -0.00019 0.00000 0.00621 0.00615 -3.14149 D22 0.28684 -0.00133 0.00000 0.00656 0.00655 0.29339 D23 -0.90815 -0.00104 0.00000 0.00683 0.00681 -0.90134 D24 2.52633 -0.00219 0.00000 0.00718 0.00721 2.53354 D25 -1.43082 0.00177 0.00000 -0.00437 -0.00423 -1.43505 D26 2.63512 0.00192 0.00000 -0.00536 -0.00528 2.62985 D27 0.58819 0.00198 0.00000 -0.00680 -0.00672 0.58147 D28 0.46453 0.00215 0.00000 0.00149 0.00150 0.46603 D29 -1.75271 0.00231 0.00000 0.00050 0.00046 -1.75225 D30 2.48355 0.00237 0.00000 -0.00094 -0.00099 2.48256 D31 2.70007 0.00152 0.00000 0.00000 0.00006 2.70013 D32 0.48283 0.00168 0.00000 -0.00098 -0.00098 0.48185 D33 -1.56410 0.00174 0.00000 -0.00242 -0.00242 -1.56653 D34 0.75341 0.00008 0.00000 0.04290 0.04286 0.79627 D35 -1.37121 -0.00017 0.00000 0.05706 0.05703 -1.31418 D36 2.86902 -0.00016 0.00000 0.05887 0.05883 2.92786 D37 2.93916 0.00014 0.00000 0.03573 0.03574 2.97490 D38 0.81455 -0.00011 0.00000 0.04988 0.04990 0.86445 D39 -1.22840 -0.00010 0.00000 0.05170 0.05171 -1.17670 D40 -1.16697 0.00050 0.00000 0.04060 0.04063 -1.12634 D41 2.99160 0.00025 0.00000 0.05476 0.05480 3.04640 D42 0.94865 0.00025 0.00000 0.05657 0.05660 1.00525 D43 -1.04708 0.00035 0.00000 -0.00776 -0.00760 -1.05468 D44 1.98399 0.00107 0.00000 -0.02751 -0.02740 1.95658 D45 3.08900 0.00026 0.00000 0.00296 0.00303 3.09203 D46 -0.16312 0.00098 0.00000 -0.01680 -0.01678 -0.17989 D47 0.95362 0.00062 0.00000 0.00506 0.00509 0.95871 D48 -2.29850 0.00134 0.00000 -0.01470 -0.01471 -2.31321 D49 2.69275 0.00136 0.00000 -0.00463 -0.00473 2.68803 D50 -1.51570 0.00130 0.00000 -0.00745 -0.00752 -1.52323 D51 0.65751 0.00093 0.00000 -0.00496 -0.00510 0.65242 D52 0.73286 0.00129 0.00000 0.00227 0.00227 0.73513 D53 2.80759 0.00123 0.00000 -0.00055 -0.00053 2.80706 D54 -1.30238 0.00086 0.00000 0.00194 0.00190 -1.30048 D55 -1.42772 0.00169 0.00000 0.00091 0.00090 -1.42682 D56 0.64701 0.00163 0.00000 -0.00191 -0.00190 0.64511 D57 2.82022 0.00126 0.00000 0.00058 0.00052 2.82075 D58 0.12660 -0.00044 0.00000 -0.00983 -0.00980 0.11680 D59 -2.93294 -0.00095 0.00000 0.00471 0.00475 -2.92819 D60 3.03880 0.00049 0.00000 -0.01076 -0.01077 3.02803 D61 -0.02074 -0.00001 0.00000 0.00378 0.00378 -0.01696 D62 2.89409 0.00104 0.00000 -0.00253 -0.00258 2.89151 D63 -0.23854 0.00096 0.00000 -0.00175 -0.00179 -0.24034 D64 0.02777 -0.00003 0.00000 -0.00264 -0.00263 0.02514 D65 -3.10486 -0.00012 0.00000 -0.00186 -0.00184 -3.10671 D66 -3.02916 -0.00065 0.00000 0.01562 0.01568 -3.01348 D67 0.10267 -0.00067 0.00000 0.01546 0.01551 0.11818 D68 0.00603 0.00006 0.00000 -0.00351 -0.00353 0.00250 D69 3.13786 0.00003 0.00000 -0.00368 -0.00370 3.13416 D70 0.56008 -0.00184 0.00000 -0.00536 -0.00540 0.55468 D71 2.78946 -0.00214 0.00000 -0.00419 -0.00419 2.78527 D72 -1.42802 -0.00224 0.00000 -0.00422 -0.00422 -1.43224 D73 -1.44805 -0.00223 0.00000 -0.00449 -0.00453 -1.45258 D74 0.78133 -0.00253 0.00000 -0.00333 -0.00331 0.77802 D75 2.84703 -0.00263 0.00000 -0.00335 -0.00334 2.84369 D76 2.74571 -0.00217 0.00000 -0.00303 -0.00309 2.74262 D77 -1.30809 -0.00248 0.00000 -0.00186 -0.00188 -1.30997 D78 0.75761 -0.00258 0.00000 -0.00189 -0.00191 0.75570 D79 0.01222 -0.00008 0.00000 0.00178 0.00179 0.01402 D80 -3.12072 -0.00006 0.00000 0.00192 0.00195 -3.11877 D81 -0.02389 0.00007 0.00000 0.00034 0.00033 -0.02357 D82 3.10974 0.00014 0.00000 -0.00035 -0.00037 3.10936 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.129679 0.001800 NO RMS Displacement 0.022953 0.001200 NO Predicted change in Energy=-1.330638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034164 -0.161275 0.125387 2 6 0 0.044147 0.051805 1.671398 3 6 0 2.486449 0.062051 0.688928 4 6 0 1.410735 0.062457 -0.453607 5 1 0 -0.390059 -1.156858 -0.103741 6 1 0 -0.723501 0.555144 -0.304225 7 1 0 1.650553 -0.726343 -1.154447 8 1 0 1.468756 1.004619 -0.985194 9 6 0 0.949662 -1.059453 2.097088 10 6 0 2.148362 -1.107545 1.550964 11 1 0 3.484777 0.048458 0.279426 12 1 0 -0.912506 0.011327 2.168877 13 6 0 2.253609 1.277517 1.649002 14 1 0 2.665446 0.996897 2.610001 15 1 0 2.748611 2.184532 1.327118 16 6 0 0.731878 1.456862 1.786928 17 1 0 0.452367 2.014672 2.669955 18 1 0 0.382611 2.018485 0.928398 19 6 0 2.779805 -2.414117 1.859919 20 6 0 0.680264 -2.341732 2.793437 21 8 0 1.837972 -3.107588 2.625490 22 8 0 3.835292 -2.873748 1.565465 23 8 0 -0.273180 -2.736414 3.382989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562590 0.000000 3 C 2.592478 2.632525 0.000000 4 C 1.572585 2.526524 1.569250 0.000000 5 H 1.081826 2.191009 3.223098 2.202724 0.000000 6 H 1.083054 2.178468 3.396067 2.195454 1.755655 7 H 2.189874 3.342373 2.172169 1.082078 2.335257 8 H 2.202605 3.161463 2.174125 1.083338 2.983980 9 C 2.379547 1.495347 2.366938 2.824413 2.578369 10 C 2.773286 2.405476 1.491765 2.435426 3.030521 11 H 3.528550 3.711541 1.079137 2.199814 4.076023 12 H 2.230948 1.079031 3.707521 3.503924 2.608141 13 C 3.102487 2.526775 1.566305 2.570558 3.998408 14 H 3.847410 2.940303 2.143944 3.439937 4.619433 15 H 3.832858 3.461383 2.231802 3.076377 4.802446 16 C 2.442520 1.568600 2.495920 2.724923 3.415392 17 H 3.383236 2.239779 3.445967 3.806081 4.296705 18 H 2.360059 2.129422 2.882900 2.606343 3.427117 19 C 4.000290 3.687836 2.754757 3.655157 3.935060 20 C 3.518990 2.718939 3.670072 4.105728 3.308044 21 O 4.293736 3.756310 3.770597 4.439882 4.027179 22 O 4.940043 4.789871 3.347628 4.310038 4.856702 23 O 4.159381 3.287005 4.764968 5.038722 3.829614 6 7 8 9 10 6 H 0.000000 7 H 2.828642 0.000000 8 H 2.339175 1.748693 0.000000 9 C 3.342558 3.342856 3.745706 0.000000 10 C 3.801822 2.777116 3.369747 1.318122 0.000000 11 H 4.278666 2.453709 2.564732 3.310312 2.176961 12 H 2.539230 4.261210 4.074948 2.149278 3.317018 13 C 3.633194 3.498350 2.762147 2.713390 2.389395 14 H 4.491416 4.262702 3.789136 2.726824 2.411973 15 H 4.167943 3.979583 2.894306 3.788470 3.353830 16 C 2.702618 3.776510 2.903820 2.544694 2.939096 17 H 3.515486 4.855395 3.925987 3.166342 3.725156 18 H 2.210025 3.671512 2.422699 3.340821 3.643834 19 C 5.076729 3.634583 4.636947 2.289277 1.483679 20 C 4.467432 4.374554 5.108604 1.483818 2.285228 21 O 5.344153 4.471395 5.484852 2.294158 2.291532 22 O 6.002969 4.096627 5.210383 3.449805 2.442421 23 O 4.963133 5.322543 6.009218 2.441534 3.445780 11 12 13 14 15 11 H 0.000000 12 H 4.786179 0.000000 13 C 2.214068 3.449317 0.000000 14 H 2.646208 3.737336 1.082532 0.000000 15 H 2.490464 4.339948 1.082272 1.750194 0.000000 16 C 3.440147 2.222489 1.538458 2.151209 2.192746 17 H 4.333145 2.475348 2.197776 2.436633 2.665483 18 H 3.731703 2.691617 2.137507 3.013763 2.405099 19 C 3.009854 4.428476 3.734906 3.494384 4.629516 20 C 4.460779 2.909275 4.109027 3.888578 5.187987 21 O 4.263404 4.183451 4.511699 4.187093 5.524632 22 O 3.211860 5.588323 4.443163 4.176301 5.179178 23 O 5.613364 3.071301 5.050051 4.813589 6.129725 16 17 18 19 20 16 C 0.000000 17 H 1.081211 0.000000 18 H 1.083735 1.742958 0.000000 19 C 4.379932 5.068264 5.124669 0.000000 20 C 3.930017 4.364108 4.751679 2.298862 0.000000 21 O 4.770831 5.306546 5.592390 1.397873 1.398224 22 O 5.332392 6.046548 6.021695 1.188283 3.427121 23 O 4.597947 4.858771 5.391118 3.427001 1.188445 21 22 23 21 O 0.000000 22 O 2.273240 0.000000 23 O 2.273442 4.494641 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 -1.563111 0.770622 1.377021 2 6 0 -1.109995 1.294001 -0.023853 3 6 0 -1.069544 -1.338103 -0.047974 4 6 0 -1.733004 -0.788646 1.263690 5 1 0 -0.831185 1.023529 2.132447 6 1 0 -2.505828 1.230137 1.647462 7 1 0 -1.268446 -1.270351 2.114007 8 1 0 -2.781631 -1.060682 1.262986 9 6 0 0.224162 0.639015 -0.188410 10 6 0 0.265521 -0.676865 -0.123646 11 1 0 -1.040318 -2.416834 -0.043357 12 1 0 -1.047363 2.369099 -0.091313 13 6 0 -1.809012 -0.768262 -1.305663 14 1 0 -1.090954 -0.772143 -2.115758 15 1 0 -2.660395 -1.361514 -1.613090 16 6 0 -2.193422 0.685639 -0.981239 17 1 0 -2.384468 1.277595 -1.865607 18 1 0 -3.109654 0.667693 -0.402724 19 6 0 1.676452 -1.121714 -0.011005 20 6 0 1.605238 1.174316 -0.100098 21 8 0 2.435150 0.052347 -0.013720 22 8 0 2.162084 -2.202563 0.078129 23 8 0 2.022834 2.286897 -0.086658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865049 0.8000251 0.6116591 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8801627654 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701069402 A.U. after 12 cycles Convg = 0.9511D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002546090 0.000731975 -0.001396253 2 6 0.000540877 0.000631776 0.000510351 3 6 0.001474119 0.000692319 0.002105412 4 6 -0.000312167 -0.000424901 -0.000768657 5 1 0.000127689 0.000086854 -0.000186366 6 1 -0.000116711 -0.000460300 -0.000240340 7 1 0.000118129 0.000497040 -0.000564943 8 1 -0.000525425 -0.000243059 0.000173218 9 6 -0.001530637 -0.002381588 -0.002630003 10 6 -0.004033339 -0.001586235 -0.003727699 11 1 0.000530064 -0.002117236 0.001294037 12 1 -0.001557522 0.000480067 -0.002939410 13 6 0.000993655 -0.002528036 0.001768504 14 1 0.002517924 0.004488874 0.000256877 15 1 -0.002407920 -0.000436480 -0.004974705 16 6 -0.000991887 0.000181050 -0.001543878 17 1 0.002123262 -0.004591820 0.003598435 18 1 -0.001632657 0.004148660 0.003997006 19 6 0.001602362 0.001402133 0.002429605 20 6 0.000649480 0.001537373 0.003116522 21 8 0.000180751 0.000215983 0.000408591 22 8 -0.000141468 -0.000157233 -0.000317067 23 8 -0.000154670 -0.000167215 -0.000369238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974705 RMS 0.001917179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002603470 RMS 0.000905611 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- 0.00492 0.00512 0.00662 0.01513 0.01519 Eigenvalues --- 0.02186 0.02362 0.02410 0.03138 0.03279 Eigenvalues --- 0.04609 0.04657 0.04682 0.04778 0.04934 Eigenvalues --- 0.05010 0.05024 0.05672 0.05834 0.06956 Eigenvalues --- 0.07765 0.07771 0.08277 0.08287 0.09004 Eigenvalues --- 0.09034 0.09453 0.09750 0.11144 0.11190 Eigenvalues --- 0.11564 0.12364 0.14523 0.15345 0.21478 Eigenvalues --- 0.22120 0.23106 0.23426 0.23943 0.24970 Eigenvalues --- 0.25595 0.26349 0.27512 0.27888 0.28759 Eigenvalues --- 0.29938 0.33839 0.35203 0.36281 0.36807 Eigenvalues --- 0.36968 0.37120 0.37373 0.37677 0.37787 Eigenvalues --- 0.37826 0.38061 0.38085 0.38310 0.38530 Eigenvalues --- 0.59520 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00521 -0.01630 0.00026 0.00034 -0.00355 R6 R7 R8 R9 R10 1 -0.00013 -0.00506 -0.00400 -0.00183 -0.00018 R11 R12 R13 R14 R15 1 0.00199 -0.00133 0.00035 -0.00185 -0.00050 R16 R17 R18 R19 R20 1 -0.00079 -0.00060 0.00057 0.01516 0.00017 R21 R22 R23 R24 R25 1 0.00025 0.00115 0.00004 0.00052 -0.00005 A1 A2 A3 A4 A5 1 -0.00053 -0.02899 0.03001 -0.01137 0.00957 A6 A7 A8 A9 A10 1 0.00188 -0.00866 -0.00525 0.02713 0.01203 A11 A12 A13 A14 A15 1 -0.01700 -0.00775 0.04666 0.01030 -0.05424 A16 A17 A18 A19 A20 1 -0.01161 -0.00206 0.00924 -0.01189 0.01960 A21 A22 A23 A24 A25 1 -0.01755 0.04615 -0.03541 0.00025 -0.01241 A26 A27 A28 A29 A30 1 0.02243 0.00119 0.01482 -0.00577 0.00035 A31 A32 A33 A34 A35 1 0.01431 -0.01244 0.00194 0.00325 0.00479 A36 A37 A38 A39 A40 1 -0.01002 0.00851 -0.01211 0.00339 -0.01229 A41 A42 A43 A44 A45 1 0.01386 0.00113 -0.00079 0.00072 0.00010 A46 A47 A48 A49 D1 1 -0.00127 0.00113 0.00017 0.00048 -0.08761 D2 D3 D4 D5 D6 1 -0.09381 -0.09957 -0.11895 -0.12516 -0.13092 D7 D8 D9 D10 D11 1 -0.11564 -0.12184 -0.12760 0.14483 0.20781 D12 D13 D14 D15 D16 1 0.20960 0.18734 0.25031 0.25211 0.18608 D17 D18 D19 D20 D21 1 0.24906 0.25085 -0.02172 -0.07449 -0.02718 D22 D23 D24 D25 D26 1 -0.07995 -0.04201 -0.09478 0.05504 0.07379 D27 D28 D29 D30 D31 1 0.07676 0.05257 0.07131 0.07428 0.04802 D32 D33 D34 D35 D36 1 0.06676 0.06974 -0.13305 -0.18014 -0.18640 D37 D38 D39 D40 D41 1 -0.11038 -0.15747 -0.16373 -0.13041 -0.17750 D42 D43 D44 D45 D46 1 -0.18376 0.03426 0.14112 -0.00524 0.10162 D47 D48 D49 D50 D51 1 -0.00875 0.09811 0.07607 0.08234 0.06255 D52 D53 D54 D55 D56 1 0.04534 0.05161 0.03182 0.05568 0.06194 D57 D58 D59 D60 D61 1 0.04216 0.02176 -0.05666 0.06734 -0.01108 D62 D63 D64 D65 D66 1 0.05228 0.04785 0.00486 0.00044 -0.09062 D67 D68 D69 D70 D71 1 -0.08782 0.01317 0.01597 -0.04143 -0.06000 D72 D73 D74 D75 D76 1 -0.05685 -0.06158 -0.08016 -0.07700 -0.06252 D77 D78 D79 D80 D81 1 -0.08110 -0.07795 -0.00996 -0.01245 0.00378 D82 1 0.00771 RFO step: Lambda0=7.828281307D-03 Lambda=-7.46751951D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.02318127 RMS(Int)= 0.00048240 Iteration 2 RMS(Cart)= 0.00054979 RMS(Int)= 0.00007533 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95287 0.00159 0.00000 -0.00153 -0.00150 2.95137 R2 2.97175 -0.00068 0.00000 0.00278 0.00282 2.97457 R3 2.04435 -0.00008 0.00000 -0.00007 -0.00007 2.04429 R4 2.04668 -0.00013 0.00000 -0.00022 -0.00022 2.04646 R5 2.82580 0.00014 0.00000 -0.00009 -0.00009 2.82570 R6 2.03907 0.00001 0.00000 0.00014 0.00014 2.03922 R7 2.96422 0.00034 0.00000 0.00019 0.00017 2.96439 R8 2.96545 0.00110 0.00000 0.00014 0.00014 2.96559 R9 2.81903 0.00001 0.00000 0.00066 0.00066 2.81968 R10 2.03927 0.00003 0.00000 0.00016 0.00016 2.03943 R11 2.95989 0.00041 0.00000 -0.00205 -0.00205 2.95784 R12 2.04483 0.00003 0.00000 0.00043 0.00043 2.04526 R13 2.04721 -0.00032 0.00000 -0.00017 -0.00017 2.04704 R14 2.49089 0.00000 0.00000 0.00006 0.00005 2.49094 R15 2.80401 -0.00001 0.00000 0.00011 0.00010 2.80411 R16 2.80375 -0.00005 0.00000 0.00027 0.00028 2.80402 R17 2.04569 0.00002 0.00000 0.00020 0.00020 2.04589 R18 2.04520 0.00001 0.00000 -0.00003 -0.00003 2.04516 R19 2.90726 0.00056 0.00000 -0.00153 -0.00155 2.90571 R20 2.04319 0.00002 0.00000 0.00005 0.00005 2.04324 R21 2.04796 -0.00049 0.00000 -0.00006 -0.00006 2.04790 R22 2.64160 0.00002 0.00000 -0.00023 -0.00023 2.64137 R23 2.24553 0.00001 0.00000 -0.00001 -0.00001 2.24552 R24 2.64226 0.00001 0.00000 0.00000 0.00000 2.64226 R25 2.24584 0.00000 0.00000 -0.00001 -0.00001 2.24583 A1 1.87426 0.00026 0.00000 0.00306 0.00263 1.87689 A2 1.93000 -0.00010 0.00000 0.00780 0.00789 1.93789 A3 1.91150 0.00022 0.00000 -0.00994 -0.00980 1.90170 A4 1.93394 -0.00032 0.00000 0.00258 0.00266 1.93660 A5 1.92266 0.00005 0.00000 -0.00242 -0.00231 1.92035 A6 1.89162 -0.00010 0.00000 -0.00125 -0.00130 1.89032 A7 1.78305 0.00019 0.00000 0.00707 0.00699 1.79005 A8 1.98953 -0.00016 0.00000 -0.00110 -0.00097 1.98855 A9 1.78952 0.00087 0.00000 -0.00488 -0.00499 1.78454 A10 1.95816 0.00023 0.00000 -0.00252 -0.00253 1.95563 A11 1.95973 -0.00084 0.00000 0.00083 0.00091 1.96064 A12 1.96964 -0.00022 0.00000 0.00096 0.00094 1.97059 A13 1.83960 0.00024 0.00000 -0.01183 -0.01194 1.82765 A14 1.93680 0.00000 0.00000 -0.00220 -0.00210 1.93470 A15 1.92216 0.00029 0.00000 0.01491 0.01482 1.93698 A16 2.00322 -0.00006 0.00000 0.00165 0.00160 2.00482 A17 1.79315 -0.00055 0.00000 0.00139 0.00153 1.79467 A18 1.96048 0.00006 0.00000 -0.00334 -0.00337 1.95711 A19 1.94093 -0.00001 0.00000 0.00315 0.00265 1.94357 A20 1.91600 0.00013 0.00000 -0.00575 -0.00566 1.91034 A21 1.93222 -0.00030 0.00000 0.00520 0.00525 1.93747 A22 1.89594 0.00024 0.00000 -0.01333 -0.01320 1.88274 A23 1.89734 0.00011 0.00000 0.01086 0.01095 1.90829 A24 1.87999 -0.00016 0.00000 -0.00047 -0.00048 1.87951 A25 2.04863 -0.00001 0.00000 0.00278 0.00271 2.05134 A26 2.29944 0.00024 0.00000 -0.00312 -0.00308 2.29636 A27 1.90500 0.00001 0.00000 0.00003 0.00006 1.90506 A28 2.00085 0.00031 0.00000 -0.00245 -0.00257 1.99828 A29 2.36645 -0.00026 0.00000 0.00070 0.00067 2.36712 A30 1.91016 0.00002 0.00000 -0.00017 -0.00019 1.90997 A31 1.86129 0.00007 0.00000 -0.00202 -0.00201 1.85928 A32 1.98237 -0.00033 0.00000 -0.00027 -0.00020 1.98217 A33 1.86759 0.00045 0.00000 0.00336 0.00323 1.87082 A34 1.88312 0.00008 0.00000 -0.00105 -0.00108 1.88204 A35 1.90385 0.00014 0.00000 -0.00004 0.00005 1.90390 A36 1.96207 -0.00038 0.00000 -0.00009 -0.00010 1.96197 A37 1.89932 0.00011 0.00000 -0.00007 -0.00010 1.89922 A38 1.99208 -0.00029 0.00000 0.00026 0.00029 1.99237 A39 1.83854 0.00029 0.00000 0.00057 0.00055 1.83909 A40 1.97042 -0.00003 0.00000 0.00011 0.00015 1.97057 A41 1.88406 0.00003 0.00000 -0.00163 -0.00167 1.88239 A42 1.87162 -0.00007 0.00000 0.00068 0.00068 1.87231 A43 1.83814 -0.00003 0.00000 0.00016 0.00017 1.83831 A44 2.30105 0.00002 0.00000 -0.00022 -0.00022 2.30083 A45 2.14395 0.00001 0.00000 0.00005 0.00005 2.14400 A46 1.84071 -0.00004 0.00000 0.00008 0.00007 1.84077 A47 2.29890 0.00002 0.00000 -0.00013 -0.00012 2.29877 A48 2.14354 0.00002 0.00000 0.00004 0.00005 2.14359 A49 1.93042 0.00003 0.00000 -0.00006 -0.00006 1.93036 D1 -1.11719 0.00051 0.00000 0.03374 0.03373 -1.08346 D2 3.04966 0.00019 0.00000 0.03275 0.03275 3.08241 D3 0.91509 -0.00003 0.00000 0.03543 0.03544 0.95052 D4 0.99482 0.00023 0.00000 0.04342 0.04340 1.03822 D5 -1.12151 -0.00009 0.00000 0.04243 0.04241 -1.07910 D6 3.02710 -0.00031 0.00000 0.04511 0.04510 3.07220 D7 3.07830 0.00018 0.00000 0.04042 0.04045 3.11875 D8 0.96197 -0.00014 0.00000 0.03944 0.03946 1.00143 D9 -1.17261 -0.00036 0.00000 0.04212 0.04215 -1.13046 D10 0.24660 -0.00041 0.00000 -0.05206 -0.05207 0.19452 D11 2.34523 -0.00004 0.00000 -0.07049 -0.07053 2.27469 D12 -1.86464 -0.00034 0.00000 -0.07147 -0.07146 -1.93610 D13 -1.86293 -0.00027 0.00000 -0.06505 -0.06502 -1.92796 D14 0.23570 0.00011 0.00000 -0.08348 -0.08348 0.15221 D15 2.30901 -0.00019 0.00000 -0.08447 -0.08441 2.22461 D16 2.32716 0.00003 0.00000 -0.06357 -0.06361 2.26354 D17 -1.85740 0.00041 0.00000 -0.08201 -0.08207 -1.93947 D18 0.21592 0.00010 0.00000 -0.08299 -0.08300 0.13292 D19 1.00385 -0.00026 0.00000 0.00423 0.00408 1.00793 D20 -1.84445 -0.00141 0.00000 0.00552 0.00542 -1.83903 D21 -3.14149 -0.00022 0.00000 0.00601 0.00595 -3.13555 D22 0.29339 -0.00137 0.00000 0.00730 0.00729 0.30068 D23 -0.90134 -0.00104 0.00000 0.00589 0.00587 -0.89547 D24 2.53354 -0.00219 0.00000 0.00718 0.00722 2.54076 D25 -1.43505 0.00176 0.00000 -0.00156 -0.00142 -1.43648 D26 2.62985 0.00194 0.00000 -0.00185 -0.00177 2.62808 D27 0.58147 0.00200 0.00000 -0.00319 -0.00312 0.57836 D28 0.46603 0.00211 0.00000 0.00436 0.00437 0.47041 D29 -1.75225 0.00229 0.00000 0.00407 0.00403 -1.74822 D30 2.48256 0.00235 0.00000 0.00273 0.00268 2.48524 D31 2.70013 0.00152 0.00000 0.00241 0.00247 2.70260 D32 0.48185 0.00169 0.00000 0.00212 0.00212 0.48397 D33 -1.56653 0.00175 0.00000 0.00078 0.00078 -1.56575 D34 0.79627 -0.00013 0.00000 0.04275 0.04271 0.83898 D35 -1.31418 -0.00043 0.00000 0.05664 0.05662 -1.25756 D36 2.92786 -0.00044 0.00000 0.05858 0.05854 2.98639 D37 2.97490 -0.00004 0.00000 0.03566 0.03566 3.01056 D38 0.86445 -0.00034 0.00000 0.04955 0.04957 0.91402 D39 -1.17670 -0.00035 0.00000 0.05149 0.05149 -1.12521 D40 -1.12634 0.00026 0.00000 0.04059 0.04062 -1.08572 D41 3.04640 -0.00005 0.00000 0.05448 0.05452 3.10092 D42 1.00525 -0.00005 0.00000 0.05641 0.05644 1.06169 D43 -1.05468 0.00038 0.00000 -0.00687 -0.00671 -1.06139 D44 1.95658 0.00121 0.00000 -0.02871 -0.02860 1.92798 D45 3.09203 0.00024 0.00000 0.00343 0.00350 3.09553 D46 -0.17989 0.00107 0.00000 -0.01842 -0.01839 -0.19828 D47 0.95871 0.00057 0.00000 0.00568 0.00571 0.96443 D48 -2.31321 0.00140 0.00000 -0.01617 -0.01617 -2.32939 D49 2.68803 0.00140 0.00000 -0.00275 -0.00284 2.68519 D50 -1.52323 0.00136 0.00000 -0.00554 -0.00561 -1.52884 D51 0.65242 0.00098 0.00000 -0.00334 -0.00348 0.64893 D52 0.73513 0.00129 0.00000 0.00417 0.00417 0.73930 D53 2.80706 0.00124 0.00000 0.00137 0.00140 2.80846 D54 -1.30048 0.00086 0.00000 0.00357 0.00353 -1.29695 D55 -1.42682 0.00167 0.00000 0.00310 0.00309 -1.42373 D56 0.64511 0.00163 0.00000 0.00031 0.00032 0.64543 D57 2.82075 0.00125 0.00000 0.00251 0.00245 2.82320 D58 0.11680 -0.00038 0.00000 -0.01046 -0.01044 0.10636 D59 -2.92819 -0.00097 0.00000 0.00561 0.00565 -2.92254 D60 3.02803 0.00056 0.00000 -0.01212 -0.01213 3.01590 D61 -0.01696 -0.00003 0.00000 0.00395 0.00395 -0.01301 D62 2.89151 0.00105 0.00000 -0.00348 -0.00352 2.88798 D63 -0.24034 0.00096 0.00000 -0.00258 -0.00262 -0.24296 D64 0.02514 -0.00003 0.00000 -0.00267 -0.00266 0.02247 D65 -3.10671 -0.00011 0.00000 -0.00178 -0.00176 -3.10847 D66 -3.01348 -0.00075 0.00000 0.01741 0.01747 -2.99601 D67 0.11818 -0.00076 0.00000 0.01719 0.01724 0.13542 D68 0.00250 0.00007 0.00000 -0.00377 -0.00378 -0.00127 D69 3.13416 0.00006 0.00000 -0.00398 -0.00401 3.13016 D70 0.55468 -0.00180 0.00000 -0.00829 -0.00833 0.54635 D71 2.78527 -0.00212 0.00000 -0.00792 -0.00791 2.77736 D72 -1.43224 -0.00221 0.00000 -0.00807 -0.00807 -1.44031 D73 -1.45258 -0.00219 0.00000 -0.00766 -0.00770 -1.46028 D74 0.77802 -0.00251 0.00000 -0.00729 -0.00728 0.77074 D75 2.84369 -0.00260 0.00000 -0.00745 -0.00743 2.83625 D76 2.74262 -0.00215 0.00000 -0.00626 -0.00632 2.73630 D77 -1.30997 -0.00247 0.00000 -0.00589 -0.00590 -1.31587 D78 0.75570 -0.00256 0.00000 -0.00604 -0.00606 0.74965 D79 0.01402 -0.00009 0.00000 0.00201 0.00202 0.01604 D80 -3.11877 -0.00008 0.00000 0.00220 0.00223 -3.11654 D81 -0.02357 0.00007 0.00000 0.00021 0.00019 -0.02337 D82 3.10936 0.00015 0.00000 -0.00059 -0.00061 3.10876 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.126089 0.001800 NO RMS Displacement 0.023180 0.001200 NO Predicted change in Energy= 2.840214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037337 -0.146068 0.127578 2 6 0 0.044672 0.051040 1.674713 3 6 0 2.486979 0.071051 0.693711 4 6 0 1.414680 0.037937 -0.451649 5 1 0 -0.431410 -1.122880 -0.119026 6 1 0 -0.700043 0.602905 -0.287895 7 1 0 1.650654 -0.793066 -1.103675 8 1 0 1.487007 0.946483 -1.037089 9 6 0 0.953700 -1.058868 2.096239 10 6 0 2.155797 -1.100044 1.556992 11 1 0 3.485817 0.065576 0.285047 12 1 0 -0.911108 0.003409 2.173401 13 6 0 2.247835 1.286614 1.650335 14 1 0 2.665794 1.010188 2.610024 15 1 0 2.736783 2.195789 1.325369 16 6 0 0.726719 1.458554 1.795136 17 1 0 0.448164 2.010753 2.682015 18 1 0 0.373310 2.023114 0.940278 19 6 0 2.785916 -2.409977 1.854928 20 6 0 0.682849 -2.347230 2.780812 21 8 0 1.841832 -3.110706 2.610836 22 8 0 3.842062 -2.866964 1.558735 23 8 0 -0.272790 -2.747857 3.362741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561796 0.000000 3 C 2.596116 2.632038 0.000000 4 C 1.574076 2.529528 1.569322 0.000000 5 H 1.081790 2.195961 3.256225 2.205942 0.000000 6 H 1.082939 2.170481 3.376911 2.195008 1.754712 7 H 2.187214 3.318303 2.162576 1.082306 2.326650 8 H 2.207655 3.199378 2.182199 1.083248 2.967394 9 C 2.385578 1.495296 2.365321 2.811977 2.613431 10 C 2.786240 2.407427 1.492112 2.424643 3.082726 11 H 3.533017 3.711181 1.079220 2.198430 4.113438 12 H 2.229621 1.079108 3.706892 3.507331 2.598819 13 C 3.097318 2.526097 1.565220 2.582960 4.014307 14 H 3.847907 2.943646 2.141544 3.447377 4.646544 15 H 3.822923 3.459689 2.230674 3.092261 4.810124 16 C 2.437077 1.568688 2.497361 2.745813 3.416003 17 H 3.378275 2.240075 3.445658 3.827011 4.294082 18 H 2.352543 2.129899 2.887723 2.638719 3.415695 19 C 4.009961 3.688293 2.755592 3.632199 3.988020 20 C 3.521852 2.717062 3.668645 4.083308 3.339112 21 O 4.299643 3.755362 3.770300 4.413075 4.070777 22 O 4.949871 4.790445 3.349097 4.286289 4.911138 23 O 4.158248 3.283907 4.763012 5.015752 3.845570 6 7 8 9 10 6 H 0.000000 7 H 2.853070 0.000000 8 H 2.337205 1.748498 0.000000 9 C 3.343718 3.285703 3.758137 0.000000 10 C 3.802561 2.725537 3.371173 1.318151 0.000000 11 H 4.258922 2.456346 2.553289 3.310047 2.178410 12 H 2.542031 4.235118 4.116745 2.147532 3.317149 13 C 3.593631 3.502323 2.813680 2.715678 2.390256 14 H 4.460121 4.251329 3.833410 2.734271 2.412894 15 H 4.117241 4.001648 2.950240 3.790306 3.354655 16 C 2.665859 3.785043 2.976870 2.545505 2.940306 17 H 3.481492 4.861978 4.005446 3.165640 3.722734 18 H 2.162750 3.706780 2.511859 3.342411 3.648522 19 C 5.081443 3.557605 4.617007 2.289267 1.483826 20 C 4.475785 4.294335 5.106034 1.483873 2.285342 21 O 5.353006 4.382419 5.467544 2.294259 2.291707 22 O 6.006726 4.023897 5.179475 3.449747 2.442436 23 O 4.973660 5.241156 6.008622 2.441513 3.445875 11 12 13 14 15 11 H 0.000000 12 H 4.785676 0.000000 13 C 2.210780 3.449512 0.000000 14 H 2.640124 3.741453 1.082637 0.000000 15 H 2.486189 4.339677 1.082253 1.749579 0.000000 16 C 3.439968 2.223287 1.537636 2.150601 2.191929 17 H 4.330879 2.477042 2.197170 2.433967 2.666927 18 H 3.734835 2.692494 2.135524 3.011571 2.400858 19 C 3.013760 4.426494 3.741147 3.504587 4.636371 20 C 4.461738 2.904334 4.114849 3.903012 5.193841 21 O 4.266234 4.179442 4.519272 4.202461 5.532834 22 O 3.216983 5.586544 4.449962 4.185824 5.187251 23 O 5.613798 3.064546 5.055971 4.829572 6.135801 16 17 18 19 20 16 C 0.000000 17 H 1.081236 0.000000 18 H 1.083702 1.743389 0.000000 19 C 4.382853 5.068729 5.129284 0.000000 20 C 3.931599 4.365416 4.752188 2.298715 0.000000 21 O 4.773570 5.308174 5.594946 1.397753 1.398223 22 O 5.335855 6.047513 6.027238 1.188281 3.426984 23 O 4.598945 4.860815 5.389613 3.426857 1.188440 21 22 23 21 O 0.000000 22 O 2.273158 0.000000 23 O 2.273465 4.494511 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 -1.573425 0.771893 1.372767 2 6 0 -1.114812 1.290257 -0.027297 3 6 0 -1.066596 -1.341261 -0.047629 4 6 0 -1.697484 -0.794616 1.281254 5 1 0 -0.870428 1.060058 2.142848 6 1 0 -2.536127 1.206890 1.610964 7 1 0 -1.169215 -1.247100 2.110457 8 1 0 -2.733168 -1.106339 1.341378 9 6 0 0.220287 0.637923 -0.194280 10 6 0 0.267174 -0.678053 -0.134877 11 1 0 -1.037618 -2.420085 -0.043708 12 1 0 -1.052000 2.365272 -0.097087 13 6 0 -1.818245 -0.776042 -1.298814 14 1 0 -1.107231 -0.784749 -2.115201 15 1 0 -2.671780 -1.371231 -1.596304 16 6 0 -2.200431 0.678913 -0.980436 17 1 0 -2.392596 1.267189 -1.867045 18 1 0 -3.115673 0.662685 -0.400368 19 6 0 1.679668 -1.116872 -0.016386 20 6 0 1.598947 1.178843 -0.101645 21 8 0 2.433383 0.060254 -0.015034 22 8 0 2.169361 -2.195749 0.074352 23 8 0 2.011673 2.293183 -0.084552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848581 0.8007234 0.6121109 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8363076000 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700800544 A.U. after 13 cycles Convg = 0.2449D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002570445 0.001146465 -0.001558491 2 6 0.000510772 0.000766366 0.000575044 3 6 0.001727345 0.000532187 0.002230900 4 6 -0.000395753 -0.000850658 -0.000786006 5 1 0.000657441 -0.000246262 0.000304899 6 1 -0.000472649 -0.000983301 -0.000664158 7 1 0.000109480 0.000993588 -0.001277008 8 1 -0.000643972 0.000234528 0.000909391 9 6 -0.001656757 -0.002470641 -0.002596142 10 6 -0.004528907 -0.001658497 -0.004020132 11 1 0.000537558 -0.002475164 0.001273886 12 1 -0.001611589 0.000751700 -0.003005121 13 6 0.001214583 -0.002357810 0.001634175 14 1 0.002484088 0.004480180 0.000226463 15 1 -0.002428107 -0.000443979 -0.004928720 16 6 -0.000865088 0.000126178 -0.001448294 17 1 0.002168678 -0.004559188 0.003549121 18 1 -0.001681902 0.004067993 0.004023382 19 6 0.001768116 0.001507214 0.002641478 20 6 0.000652698 0.001555685 0.003210036 21 8 0.000195356 0.000223116 0.000434613 22 8 -0.000157387 -0.000168723 -0.000347316 23 8 -0.000154447 -0.000170978 -0.000381997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928720 RMS 0.001984470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002570587 RMS 0.000922037 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 38 39 40 Eigenvalues --- 0.00453 0.00526 0.00657 0.01513 0.01519 Eigenvalues --- 0.02184 0.02360 0.02410 0.03138 0.03279 Eigenvalues --- 0.04609 0.04658 0.04683 0.04777 0.04936 Eigenvalues --- 0.05010 0.05024 0.05671 0.05834 0.06956 Eigenvalues --- 0.07766 0.07771 0.08278 0.08287 0.09005 Eigenvalues --- 0.09038 0.09450 0.09750 0.11125 0.11190 Eigenvalues --- 0.11564 0.12363 0.14498 0.15300 0.21468 Eigenvalues --- 0.22122 0.23105 0.23443 0.23955 0.25055 Eigenvalues --- 0.25597 0.26360 0.27523 0.27922 0.28826 Eigenvalues --- 0.29936 0.33847 0.35206 0.36266 0.36806 Eigenvalues --- 0.36967 0.37120 0.37372 0.37676 0.37787 Eigenvalues --- 0.37828 0.38061 0.38085 0.38310 0.38530 Eigenvalues --- 0.59550 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00551 -0.00451 0.00019 0.00080 0.00347 R6 R7 R8 R9 R10 1 -0.00071 0.00203 0.00304 -0.00197 -0.00071 R11 R12 R13 R14 R15 1 0.00913 -0.00132 0.00048 0.00115 -0.00007 R16 R17 R18 R19 R20 1 -0.00082 -0.00065 -0.00021 -0.00176 -0.00030 R21 R22 R23 R24 R25 1 0.00003 0.00036 0.00002 -0.00055 0.00010 A1 A2 A3 A4 A5 1 -0.01246 -0.02257 0.03163 -0.00741 0.00649 A6 A7 A8 A9 A10 1 0.00522 -0.03194 0.00906 0.00976 0.00547 A11 A12 A13 A14 A15 1 0.00611 -0.00052 0.03068 0.00401 -0.04047 A16 A17 A18 A19 A20 1 -0.00072 -0.00644 0.01131 -0.00518 0.01665 A21 A22 A23 A24 A25 1 -0.01592 0.03792 -0.03345 0.00185 -0.00563 A26 A27 A28 A29 A30 1 -0.00183 -0.00118 0.00371 -0.00174 0.00058 A31 A32 A33 A34 A35 1 0.00119 0.00833 -0.01752 0.00411 -0.00356 A36 A37 A38 A39 A40 1 0.00686 -0.00428 0.00506 -0.00385 0.00686 A41 A42 A43 A44 A45 1 -0.00016 -0.00462 -0.00012 0.00043 -0.00032 A46 A47 A48 A49 D1 1 0.00072 -0.00044 -0.00027 -0.00020 -0.11824 D2 D3 D4 D5 D6 1 -0.10877 -0.11943 -0.14911 -0.13964 -0.15030 D7 D8 D9 D10 D11 1 -0.13641 -0.12694 -0.13760 0.17508 0.22967 D12 D13 D14 D15 D16 1 0.23272 0.21539 0.26998 0.27302 0.20940 D17 D18 D19 D20 D21 1 0.26399 0.26704 -0.00491 0.03638 -0.01110 D22 D23 D24 D25 D26 1 0.03020 -0.00205 0.03925 -0.02685 -0.03639 D27 D28 D29 D30 D31 1 -0.03100 -0.05612 -0.06566 -0.06026 -0.04379 D32 D33 D34 D35 D36 1 -0.05334 -0.04794 -0.13358 -0.17520 -0.18047 D37 D38 D39 D40 D41 1 -0.11244 -0.15406 -0.15934 -0.12463 -0.16624 D42 D43 D44 D45 D46 1 -0.17152 0.01249 0.03739 -0.01385 0.01105 D47 D48 D49 D50 D51 1 -0.02299 0.00191 -0.03436 -0.02372 -0.02231 D52 D53 D54 D55 D56 1 -0.05015 -0.03951 -0.03810 -0.05134 -0.04069 D57 D58 D59 D60 D61 1 -0.03928 0.03828 0.02013 0.00583 -0.01231 D62 D63 D64 D65 D66 1 -0.02844 -0.02913 0.01083 0.01014 -0.01499 D67 D68 D69 D70 D71 1 -0.01605 0.00924 0.00818 0.06873 0.07722 D72 D73 D74 D75 D76 1 0.07547 0.07833 0.08682 0.08507 0.07123 D77 D78 D79 D80 D81 1 0.07972 0.07797 -0.00212 -0.00118 -0.00481 D82 1 -0.00420 RFO step: Lambda0=5.040688924D-03 Lambda=-8.55665582D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.02300559 RMS(Int)= 0.00047659 Iteration 2 RMS(Cart)= 0.00053974 RMS(Int)= 0.00007581 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95137 0.00167 0.00000 0.00181 0.00183 2.95320 R2 2.97457 -0.00075 0.00000 -0.00279 -0.00275 2.97182 R3 2.04429 -0.00009 0.00000 0.00007 0.00007 2.04436 R4 2.04646 -0.00014 0.00000 0.00019 0.00019 2.04665 R5 2.82570 0.00014 0.00000 0.00044 0.00044 2.82615 R6 2.03922 0.00001 0.00000 -0.00017 -0.00017 2.03905 R7 2.96439 0.00033 0.00000 -0.00014 -0.00016 2.96423 R8 2.96559 0.00116 0.00000 0.00025 0.00026 2.96584 R9 2.81968 0.00003 0.00000 -0.00058 -0.00059 2.81909 R10 2.03943 0.00003 0.00000 -0.00017 -0.00017 2.03926 R11 2.95784 0.00045 0.00000 0.00205 0.00205 2.95989 R12 2.04526 0.00003 0.00000 -0.00042 -0.00042 2.04484 R13 2.04704 -0.00034 0.00000 0.00013 0.00013 2.04717 R14 2.49094 0.00002 0.00000 0.00009 0.00007 2.49101 R15 2.80411 -0.00001 0.00000 -0.00005 -0.00006 2.80406 R16 2.80402 -0.00006 0.00000 -0.00026 -0.00026 2.80377 R17 2.04589 0.00002 0.00000 -0.00019 -0.00019 2.04570 R18 2.04516 0.00001 0.00000 0.00002 0.00002 2.04518 R19 2.90571 0.00060 0.00000 0.00129 0.00126 2.90697 R20 2.04324 0.00002 0.00000 -0.00004 -0.00004 2.04320 R21 2.04790 -0.00051 0.00000 0.00000 0.00000 2.04790 R22 2.64137 0.00002 0.00000 0.00020 0.00021 2.64158 R23 2.24552 0.00001 0.00000 0.00001 0.00001 2.24553 R24 2.64226 0.00001 0.00000 -0.00007 -0.00007 2.64219 R25 2.24583 -0.00001 0.00000 0.00002 0.00002 2.24584 A1 1.87689 0.00026 0.00000 -0.00240 -0.00284 1.87404 A2 1.93789 -0.00014 0.00000 -0.00801 -0.00792 1.92998 A3 1.90170 0.00028 0.00000 0.00991 0.01005 1.91175 A4 1.93660 -0.00035 0.00000 -0.00293 -0.00286 1.93374 A5 1.92035 0.00006 0.00000 0.00246 0.00257 1.92291 A6 1.89032 -0.00009 0.00000 0.00128 0.00123 1.89156 A7 1.79005 0.00017 0.00000 -0.00781 -0.00789 1.78216 A8 1.98855 -0.00016 0.00000 0.00133 0.00145 1.99000 A9 1.78454 0.00090 0.00000 0.00536 0.00525 1.78978 A10 1.95563 0.00024 0.00000 0.00252 0.00251 1.95814 A11 1.96064 -0.00086 0.00000 -0.00078 -0.00069 1.95995 A12 1.97059 -0.00023 0.00000 -0.00100 -0.00101 1.96957 A13 1.82765 0.00031 0.00000 0.01153 0.01141 1.83906 A14 1.93470 0.00002 0.00000 0.00190 0.00200 1.93670 A15 1.93698 0.00023 0.00000 -0.01426 -0.01434 1.92264 A16 2.00482 -0.00006 0.00000 -0.00139 -0.00142 2.00340 A17 1.79467 -0.00059 0.00000 -0.00164 -0.00151 1.79316 A18 1.95711 0.00009 0.00000 0.00336 0.00333 1.96044 A19 1.94357 -0.00002 0.00000 -0.00204 -0.00255 1.94103 A20 1.91034 0.00015 0.00000 0.00560 0.00569 1.91603 A21 1.93747 -0.00034 0.00000 -0.00529 -0.00523 1.93223 A22 1.88274 0.00032 0.00000 0.01290 0.01304 1.89578 A23 1.90829 0.00007 0.00000 -0.01092 -0.01084 1.89745 A24 1.87951 -0.00017 0.00000 0.00038 0.00037 1.87988 A25 2.05134 -0.00004 0.00000 -0.00247 -0.00255 2.04879 A26 2.29636 0.00028 0.00000 0.00178 0.00183 2.29819 A27 1.90506 0.00001 0.00000 -0.00014 -0.00013 1.90493 A28 1.99828 0.00034 0.00000 0.00247 0.00237 2.00065 A29 2.36712 -0.00026 0.00000 -0.00107 -0.00105 2.36608 A30 1.90997 0.00002 0.00000 0.00016 0.00015 1.91012 A31 1.85928 0.00009 0.00000 0.00171 0.00172 1.86100 A32 1.98217 -0.00033 0.00000 0.00030 0.00036 1.98253 A33 1.87082 0.00043 0.00000 -0.00334 -0.00348 1.86734 A34 1.88204 0.00008 0.00000 0.00137 0.00135 1.88339 A35 1.90390 0.00014 0.00000 -0.00035 -0.00026 1.90365 A36 1.96197 -0.00038 0.00000 0.00038 0.00037 1.96233 A37 1.89922 0.00011 0.00000 0.00018 0.00015 1.89938 A38 1.99237 -0.00028 0.00000 -0.00048 -0.00045 1.99191 A39 1.83909 0.00027 0.00000 -0.00019 -0.00021 1.83888 A40 1.97057 -0.00003 0.00000 0.00002 0.00007 1.97064 A41 1.88239 0.00005 0.00000 0.00150 0.00146 1.88386 A42 1.87231 -0.00008 0.00000 -0.00094 -0.00094 1.87137 A43 1.83831 -0.00003 0.00000 -0.00010 -0.00010 1.83821 A44 2.30083 0.00002 0.00000 0.00016 0.00016 2.30099 A45 2.14400 0.00001 0.00000 -0.00006 -0.00006 2.14394 A46 1.84077 -0.00004 0.00000 0.00004 0.00002 1.84080 A47 2.29877 0.00002 0.00000 0.00000 0.00001 2.29878 A48 2.14359 0.00001 0.00000 -0.00003 -0.00003 2.14357 A49 1.93036 0.00003 0.00000 0.00000 0.00000 1.93036 D1 -1.08346 0.00038 0.00000 -0.03444 -0.03443 -1.11789 D2 3.08241 0.00006 0.00000 -0.03309 -0.03308 3.04933 D3 0.95052 -0.00017 0.00000 -0.03613 -0.03612 0.91440 D4 1.03822 0.00003 0.00000 -0.04446 -0.04448 0.99374 D5 -1.07910 -0.00029 0.00000 -0.04311 -0.04313 -1.12223 D6 3.07220 -0.00052 0.00000 -0.04615 -0.04617 3.02603 D7 3.11875 0.00001 0.00000 -0.04149 -0.04147 3.07728 D8 1.00143 -0.00031 0.00000 -0.04014 -0.04012 0.96131 D9 -1.13046 -0.00054 0.00000 -0.04318 -0.04315 -1.17361 D10 0.19452 -0.00019 0.00000 0.05257 0.05255 0.24707 D11 2.27469 0.00029 0.00000 0.07093 0.07089 2.34558 D12 -1.93610 -0.00003 0.00000 0.07170 0.07171 -1.86439 D13 -1.92796 0.00003 0.00000 0.06576 0.06578 -1.86218 D14 0.15221 0.00051 0.00000 0.08412 0.08412 0.23633 D15 2.22461 0.00019 0.00000 0.08488 0.08494 2.30955 D16 2.26354 0.00033 0.00000 0.06444 0.06440 2.32794 D17 -1.93947 0.00081 0.00000 0.08280 0.08274 -1.85673 D18 0.13292 0.00049 0.00000 0.08357 0.08357 0.21648 D19 1.00793 -0.00030 0.00000 -0.00309 -0.00324 1.00469 D20 -1.83903 -0.00145 0.00000 0.00101 0.00091 -1.83812 D21 -3.13555 -0.00025 0.00000 -0.00505 -0.00511 -3.14066 D22 0.30068 -0.00141 0.00000 -0.00095 -0.00096 0.29972 D23 -0.89547 -0.00109 0.00000 -0.00495 -0.00496 -0.90043 D24 2.54076 -0.00225 0.00000 -0.00085 -0.00081 2.53995 D25 -1.43648 0.00179 0.00000 0.00075 0.00089 -1.43559 D26 2.62808 0.00196 0.00000 0.00094 0.00102 2.62909 D27 0.57836 0.00203 0.00000 0.00247 0.00255 0.58091 D28 0.47041 0.00213 0.00000 -0.00573 -0.00572 0.46469 D29 -1.74822 0.00230 0.00000 -0.00554 -0.00559 -1.75381 D30 2.48524 0.00237 0.00000 -0.00401 -0.00406 2.48119 D31 2.70260 0.00152 0.00000 -0.00377 -0.00371 2.69889 D32 0.48397 0.00169 0.00000 -0.00358 -0.00358 0.48039 D33 -1.56575 0.00176 0.00000 -0.00205 -0.00205 -1.56780 D34 0.83898 -0.00033 0.00000 -0.04248 -0.04251 0.79647 D35 -1.25756 -0.00071 0.00000 -0.05639 -0.05642 -1.31398 D36 2.98639 -0.00072 0.00000 -0.05814 -0.05818 2.92821 D37 3.01056 -0.00020 0.00000 -0.03566 -0.03566 2.97491 D38 0.91402 -0.00057 0.00000 -0.04957 -0.04956 0.86446 D39 -1.12521 -0.00059 0.00000 -0.05132 -0.05132 -1.17653 D40 -1.08572 0.00010 0.00000 -0.04042 -0.04038 -1.12611 D41 3.10092 -0.00027 0.00000 -0.05433 -0.05429 3.04663 D42 1.06169 -0.00029 0.00000 -0.05608 -0.05605 1.00564 D43 -1.06139 0.00043 0.00000 0.00633 0.00648 -1.05491 D44 1.92798 0.00137 0.00000 0.02153 0.02164 1.94962 D45 3.09553 0.00023 0.00000 -0.00340 -0.00333 3.09220 D46 -0.19828 0.00117 0.00000 0.01180 0.01183 -0.18646 D47 0.96443 0.00056 0.00000 -0.00565 -0.00561 0.95882 D48 -2.32939 0.00150 0.00000 0.00956 0.00955 -2.31984 D49 2.68519 0.00141 0.00000 0.00128 0.00119 2.68637 D50 -1.52884 0.00138 0.00000 0.00427 0.00420 -1.52464 D51 0.64893 0.00099 0.00000 0.00246 0.00233 0.65126 D52 0.73930 0.00127 0.00000 -0.00542 -0.00542 0.73388 D53 2.80846 0.00124 0.00000 -0.00243 -0.00240 2.80605 D54 -1.29695 0.00085 0.00000 -0.00424 -0.00428 -1.30123 D55 -1.42373 0.00168 0.00000 -0.00453 -0.00454 -1.42828 D56 0.64543 0.00164 0.00000 -0.00154 -0.00153 0.64390 D57 2.82320 0.00125 0.00000 -0.00335 -0.00340 2.81980 D58 0.10636 -0.00034 0.00000 0.01017 0.01019 0.11655 D59 -2.92254 -0.00100 0.00000 -0.00091 -0.00089 -2.92343 D60 3.01590 0.00062 0.00000 0.00736 0.00736 3.02325 D61 -0.01301 -0.00004 0.00000 -0.00372 -0.00372 -0.01672 D62 2.88798 0.00106 0.00000 -0.00135 -0.00141 2.88658 D63 -0.24296 0.00097 0.00000 -0.00190 -0.00194 -0.24490 D64 0.02247 -0.00002 0.00000 0.00283 0.00283 0.02531 D65 -3.10847 -0.00010 0.00000 0.00228 0.00230 -3.10617 D66 -2.99601 -0.00084 0.00000 -0.01158 -0.01153 -3.00754 D67 0.13542 -0.00085 0.00000 -0.01154 -0.01149 0.12392 D68 -0.00127 0.00009 0.00000 0.00324 0.00322 0.00195 D69 3.13016 0.00008 0.00000 0.00328 0.00326 3.13342 D70 0.54635 -0.00177 0.00000 0.00951 0.00947 0.55581 D71 2.77736 -0.00208 0.00000 0.00904 0.00904 2.78640 D72 -1.44031 -0.00217 0.00000 0.00887 0.00887 -1.43144 D73 -1.46028 -0.00218 0.00000 0.00944 0.00940 -1.45088 D74 0.77074 -0.00249 0.00000 0.00896 0.00897 0.77971 D75 2.83625 -0.00257 0.00000 0.00880 0.00881 2.84506 D76 2.73630 -0.00213 0.00000 0.00771 0.00765 2.74395 D77 -1.31587 -0.00244 0.00000 0.00724 0.00722 -1.30864 D78 0.74965 -0.00252 0.00000 0.00707 0.00706 0.75670 D79 0.01604 -0.00010 0.00000 -0.00138 -0.00136 0.01468 D80 -3.11654 -0.00009 0.00000 -0.00142 -0.00139 -3.11793 D81 -0.02337 0.00007 0.00000 -0.00072 -0.00073 -0.02410 D82 3.10876 0.00014 0.00000 -0.00023 -0.00026 3.10850 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.122025 0.001800 NO RMS Displacement 0.023014 0.001200 NO Predicted change in Energy=-1.203959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033678 -0.163105 0.127150 2 6 0 0.044740 0.052905 1.672925 3 6 0 2.487066 0.063190 0.690260 4 6 0 1.411026 0.061098 -0.452250 5 1 0 -0.388243 -1.159603 -0.100059 6 1 0 -0.724021 0.551505 -0.303824 7 1 0 1.651559 -0.728493 -1.151959 8 1 0 1.468156 1.002467 -0.985294 9 6 0 0.950878 -1.057805 2.099366 10 6 0 2.149690 -1.105890 1.553332 11 1 0 3.485294 0.049920 0.280520 12 1 0 -0.911564 0.012782 2.171074 13 6 0 2.253702 1.279352 1.649324 14 1 0 2.664738 0.998996 2.610747 15 1 0 2.748939 2.186168 1.327271 16 6 0 0.731992 1.458386 1.786163 17 1 0 0.451615 2.017714 2.667959 18 1 0 0.383210 2.018566 0.926536 19 6 0 2.778870 -2.414633 1.857735 20 6 0 0.679429 -2.342091 2.791260 21 8 0 1.836038 -3.109067 2.621185 22 8 0 3.833414 -2.875162 1.561308 23 8 0 -0.274965 -2.737447 3.378828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562764 0.000000 3 C 2.592769 2.632620 0.000000 4 C 1.572622 2.526494 1.569457 0.000000 5 H 1.081826 2.191147 3.222922 2.202616 0.000000 6 H 1.083042 2.178792 3.396724 2.195667 1.755607 7 H 2.189932 3.342517 2.172234 1.082082 2.335196 8 H 2.202633 3.161314 2.174373 1.083317 2.984025 9 C 2.378965 1.495532 2.366872 2.823902 2.577029 10 C 2.773073 2.405810 1.491798 2.435127 3.029470 11 H 3.528748 3.711632 1.079131 2.199924 4.075792 12 H 2.231422 1.079018 3.707565 3.504081 2.608907 13 C 3.103192 2.526705 1.566305 2.571159 3.998589 14 H 3.847100 2.939215 2.143728 3.439971 4.618302 15 H 3.834362 3.461644 2.231905 3.077764 4.803474 16 C 2.442910 1.568603 2.495569 2.724701 3.415645 17 H 3.383370 2.239668 3.445942 3.805854 4.296816 18 H 2.360615 2.129667 2.881932 2.605597 3.427797 19 C 3.996839 3.687596 2.754588 3.651886 3.929206 20 C 3.514823 2.718365 3.669758 4.102549 3.301201 21 O 4.288909 3.755797 3.770348 4.435830 4.019080 22 O 4.936240 4.789581 3.347430 4.306275 4.850327 23 O 4.154379 3.286089 4.764534 5.035035 3.821659 6 7 8 9 10 6 H 0.000000 7 H 2.828623 0.000000 8 H 2.339531 1.748610 0.000000 9 C 3.342228 3.342231 3.745320 0.000000 10 C 3.801868 2.776537 3.369611 1.318187 0.000000 11 H 4.279180 2.453672 2.564854 3.310366 2.177105 12 H 2.539786 4.261647 4.074948 2.149416 3.317274 13 C 3.634747 3.498743 2.763143 2.713336 2.389437 14 H 4.492066 4.262476 3.789898 2.725667 2.411212 15 H 4.170617 3.980713 2.896465 3.788472 3.353781 16 C 2.703785 3.776322 2.903579 2.545040 2.939318 17 H 3.516160 4.855233 3.925600 3.167235 3.725956 18 H 2.211789 3.670856 2.421705 3.340934 3.643562 19 C 5.073515 3.629346 4.634367 2.289306 1.483691 20 C 4.463420 4.370092 5.105929 1.483843 2.285241 21 O 5.339416 4.465173 5.481491 2.294227 2.291595 22 O 5.999248 4.090293 5.207268 3.449827 2.442400 23 O 4.957901 5.317463 6.005913 2.441498 3.445775 11 12 13 14 15 11 H 0.000000 12 H 4.786224 0.000000 13 C 2.214034 3.448961 0.000000 14 H 2.646510 3.735755 1.082536 0.000000 15 H 2.490274 4.339918 1.082263 1.750365 0.000000 16 C 3.439682 2.222432 1.538305 2.150926 2.192789 17 H 4.333046 2.474854 2.197798 2.437001 2.665242 18 H 3.730393 2.692300 2.137195 3.013546 2.405276 19 C 3.010094 4.428299 3.736945 3.497558 4.631378 20 C 4.460763 2.908834 4.110620 3.890616 5.189534 21 O 4.263562 4.183045 4.514109 4.190828 5.526945 22 O 3.212119 5.588100 4.445584 4.180458 5.181499 23 O 5.613241 3.070455 5.051734 4.815891 6.131465 16 17 18 19 20 16 C 0.000000 17 H 1.081213 0.000000 18 H 1.083702 1.742767 0.000000 19 C 4.381222 5.071319 5.124409 0.000000 20 C 3.931489 4.367493 4.751870 2.298778 0.000000 21 O 4.772610 5.310621 5.592420 1.397865 1.398186 22 O 5.333763 6.049915 6.021247 1.188285 3.427035 23 O 4.599518 4.862593 5.391344 3.426928 1.188449 21 22 23 21 O 0.000000 22 O 2.273227 0.000000 23 O 2.273424 4.494566 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 -1.557751 0.771150 1.378432 2 6 0 -1.109989 1.294062 -0.024531 3 6 0 -1.069765 -1.338145 -0.048169 4 6 0 -1.728526 -0.788114 1.265869 5 1 0 -0.822541 1.023688 2.130788 6 1 0 -2.499057 1.231159 1.652869 7 1 0 -1.261064 -1.269907 2.114549 8 1 0 -2.777202 -1.059853 1.269067 9 6 0 0.223764 0.638722 -0.192599 10 6 0 0.265260 -0.677218 -0.127819 11 1 0 -1.040964 -2.416881 -0.043347 12 1 0 -1.047438 2.369080 -0.093114 13 6 0 -1.812739 -0.768403 -1.303835 14 1 0 -1.096435 -0.771535 -2.115489 15 1 0 -2.664570 -1.361960 -1.609397 16 6 0 -2.196650 0.685126 -0.977882 17 1 0 -2.391378 1.277246 -1.861340 18 1 0 -3.110842 0.666446 -0.396236 19 6 0 1.676074 -1.121734 -0.012284 20 6 0 1.604634 1.174193 -0.101722 21 8 0 2.434616 0.052419 -0.014106 22 8 0 2.161675 -2.202464 0.078454 23 8 0 2.021910 2.286881 -0.086986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865222 0.8003104 0.6118439 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9247910591 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700923183 A.U. after 12 cycles Convg = 0.8117D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002568252 0.000756457 -0.001349823 2 6 0.000684191 0.000616112 0.000527804 3 6 0.001512747 0.000714784 0.002173760 4 6 -0.000298505 -0.000394555 -0.000740720 5 1 0.000102150 0.000091257 -0.000179168 6 1 -0.000096326 -0.000428146 -0.000238508 7 1 0.000113945 0.000490931 -0.000560358 8 1 -0.000521112 -0.000223208 0.000178436 9 6 -0.001567356 -0.002399476 -0.002710868 10 6 -0.004193367 -0.001687311 -0.003923590 11 1 0.000532446 -0.002133535 0.001294416 12 1 -0.001576451 0.000454140 -0.002978244 13 6 0.000989217 -0.002589331 0.001757816 14 1 0.002546203 0.004533695 0.000248304 15 1 -0.002414448 -0.000436750 -0.004964659 16 6 -0.001061155 0.000202885 -0.001533377 17 1 0.002144595 -0.004588016 0.003623549 18 1 -0.001683142 0.004128601 0.003946505 19 6 0.001669349 0.001436252 0.002518856 20 6 0.000664185 0.001570555 0.003198383 21 8 0.000192458 0.000217255 0.000420638 22 8 -0.000150741 -0.000161386 -0.000330146 23 8 -0.000157135 -0.000171208 -0.000379006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004964659 RMS 0.001942495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002595074 RMS 0.000907347 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- 0.00453 0.00521 0.00637 0.01513 0.01519 Eigenvalues --- 0.02183 0.02359 0.02415 0.03138 0.03281 Eigenvalues --- 0.04607 0.04659 0.04687 0.04779 0.04929 Eigenvalues --- 0.05009 0.05025 0.05670 0.05834 0.06956 Eigenvalues --- 0.07765 0.07771 0.08278 0.08288 0.09005 Eigenvalues --- 0.09034 0.09450 0.09750 0.11134 0.11188 Eigenvalues --- 0.11566 0.12370 0.14508 0.15317 0.21475 Eigenvalues --- 0.22114 0.23105 0.23421 0.23940 0.24967 Eigenvalues --- 0.25594 0.26347 0.27510 0.27874 0.28756 Eigenvalues --- 0.29931 0.33835 0.35201 0.36273 0.36806 Eigenvalues --- 0.36967 0.37120 0.37372 0.37674 0.37787 Eigenvalues --- 0.37826 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59518 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00590 -0.00411 0.00019 0.00076 0.00325 R6 R7 R8 R9 R10 1 -0.00071 0.00200 0.00364 -0.00213 -0.00072 R11 R12 R13 R14 R15 1 0.00968 -0.00132 0.00045 0.00080 -0.00010 R16 R17 R18 R19 R20 1 -0.00082 -0.00072 -0.00022 -0.00208 -0.00028 R21 R22 R23 R24 R25 1 0.00013 0.00043 0.00001 -0.00051 0.00011 A1 A2 A3 A4 A5 1 -0.01556 -0.02167 0.03257 -0.00686 0.00729 A6 A7 A8 A9 A10 1 0.00473 -0.03235 0.01007 0.00759 0.00510 A11 A12 A13 A14 A15 1 0.00812 -0.00071 0.02948 0.00470 -0.04078 A16 A17 A18 A19 A20 1 -0.00081 -0.00588 0.01138 -0.00867 0.01739 A21 A22 A23 A24 A25 1 -0.01543 0.03864 -0.03271 0.00176 -0.00601 A26 A27 A28 A29 A30 1 -0.00226 -0.00113 0.00273 -0.00131 0.00066 A31 A32 A33 A34 A35 1 0.00204 0.00879 -0.01845 0.00301 -0.00228 A36 A37 A38 A39 A40 1 0.00642 -0.00606 0.00647 -0.00500 0.00820 A41 A42 A43 A44 A45 1 -0.00061 -0.00421 -0.00020 0.00046 -0.00026 A46 A47 A48 A49 D1 1 0.00067 -0.00046 -0.00021 -0.00025 -0.11760 D2 D3 D4 D5 D6 1 -0.10796 -0.11764 -0.14851 -0.13887 -0.14856 D7 D8 D9 D10 D11 1 -0.13553 -0.12589 -0.13558 0.17396 0.22816 D12 D13 D14 D15 D16 1 0.23173 0.21430 0.26850 0.27207 0.20807 D17 D18 D19 D20 D21 1 0.26227 0.26584 -0.00619 0.03811 -0.01159 D22 D23 D24 D25 D26 1 0.03271 -0.00140 0.04289 -0.02924 -0.04020 D27 D28 D29 D30 D31 1 -0.03532 -0.05934 -0.07030 -0.06543 -0.04598 D32 D33 D34 D35 D36 1 -0.05694 -0.05206 -0.13267 -0.17411 -0.17951 D37 D38 D39 D40 D41 1 -0.11144 -0.15289 -0.15829 -0.12298 -0.16443 D42 D43 D44 D45 D46 1 -0.16983 0.01235 0.03492 -0.01435 0.00823 D47 D48 D49 D50 D51 1 -0.02391 -0.00133 -0.03645 -0.02628 -0.02583 D52 D53 D54 D55 D56 1 -0.05109 -0.04093 -0.04047 -0.05255 -0.04239 D57 D58 D59 D60 D61 1 -0.04193 0.03917 0.02264 0.00436 -0.01217 D62 D63 D64 D65 D66 1 -0.03130 -0.03161 0.01089 0.01058 -0.01294 D67 D68 D69 D70 D71 1 -0.01401 0.00894 0.00788 0.07201 0.08196 D72 D73 D74 D75 D76 1 0.08124 0.08042 0.09038 0.08965 0.07412 D77 D78 D79 D80 D81 1 0.08408 0.08335 -0.00178 -0.00084 -0.00507 D82 1 -0.00480 RFO step: Lambda0=6.139599306D-03 Lambda=-8.15188208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.143 Iteration 1 RMS(Cart)= 0.02282585 RMS(Int)= 0.00047917 Iteration 2 RMS(Cart)= 0.00054237 RMS(Int)= 0.00007482 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95320 0.00152 0.00000 0.00195 0.00198 2.95518 R2 2.97182 -0.00070 0.00000 -0.00333 -0.00329 2.96854 R3 2.04436 -0.00008 0.00000 0.00008 0.00008 2.04443 R4 2.04665 -0.00013 0.00000 0.00016 0.00016 2.04682 R5 2.82615 0.00012 0.00000 0.00011 0.00011 2.82626 R6 2.03905 0.00001 0.00000 -0.00014 -0.00014 2.03890 R7 2.96423 0.00028 0.00000 -0.00047 -0.00050 2.96373 R8 2.96584 0.00105 0.00000 -0.00005 -0.00005 2.96579 R9 2.81909 0.00002 0.00000 -0.00060 -0.00062 2.81847 R10 2.03926 0.00003 0.00000 -0.00015 -0.00015 2.03912 R11 2.95989 0.00040 0.00000 0.00166 0.00167 2.96155 R12 2.04484 0.00003 0.00000 -0.00043 -0.00043 2.04441 R13 2.04717 -0.00031 0.00000 0.00012 0.00012 2.04729 R14 2.49101 0.00000 0.00000 -0.00011 -0.00013 2.49088 R15 2.80406 -0.00001 0.00000 -0.00007 -0.00008 2.80398 R16 2.80377 -0.00005 0.00000 -0.00026 -0.00025 2.80352 R17 2.04570 0.00001 0.00000 -0.00019 -0.00019 2.04550 R18 2.04518 0.00001 0.00000 0.00006 0.00006 2.04525 R19 2.90697 0.00057 0.00000 0.00210 0.00208 2.90906 R20 2.04320 0.00003 0.00000 -0.00002 -0.00002 2.04317 R21 2.04790 -0.00045 0.00000 -0.00001 -0.00001 2.04789 R22 2.64158 0.00001 0.00000 0.00026 0.00026 2.64184 R23 2.24553 0.00001 0.00000 0.00001 0.00001 2.24554 R24 2.64219 0.00001 0.00000 -0.00002 -0.00002 2.64217 R25 2.24584 0.00000 0.00000 0.00001 0.00001 2.24585 A1 1.87404 0.00027 0.00000 -0.00257 -0.00299 1.87105 A2 1.92998 -0.00011 0.00000 -0.00824 -0.00816 1.92181 A3 1.91175 0.00021 0.00000 0.01018 0.01031 1.92206 A4 1.93374 -0.00031 0.00000 -0.00306 -0.00298 1.93076 A5 1.92291 0.00004 0.00000 0.00285 0.00296 1.92587 A6 1.89156 -0.00009 0.00000 0.00101 0.00097 1.89253 A7 1.78216 0.00023 0.00000 -0.00695 -0.00703 1.77513 A8 1.99000 -0.00017 0.00000 0.00088 0.00100 1.99100 A9 1.78978 0.00082 0.00000 0.00614 0.00602 1.79581 A10 1.95814 0.00021 0.00000 0.00283 0.00282 1.96096 A11 1.95995 -0.00080 0.00000 -0.00173 -0.00164 1.95831 A12 1.96957 -0.00022 0.00000 -0.00143 -0.00144 1.96813 A13 1.83906 0.00025 0.00000 0.01217 0.01205 1.85111 A14 1.93670 0.00001 0.00000 0.00245 0.00255 1.93925 A15 1.92264 0.00025 0.00000 -0.01517 -0.01526 1.90738 A16 2.00340 -0.00006 0.00000 -0.00204 -0.00209 2.00131 A17 1.79316 -0.00053 0.00000 -0.00121 -0.00106 1.79210 A18 1.96044 0.00007 0.00000 0.00322 0.00320 1.96363 A19 1.94103 -0.00002 0.00000 -0.00327 -0.00378 1.93725 A20 1.91603 0.00012 0.00000 0.00599 0.00609 1.92212 A21 1.93223 -0.00029 0.00000 -0.00534 -0.00531 1.92692 A22 1.89578 0.00025 0.00000 0.01366 0.01380 1.90958 A23 1.89745 0.00010 0.00000 -0.01095 -0.01089 1.88656 A24 1.87988 -0.00016 0.00000 0.00027 0.00027 1.88015 A25 2.04879 -0.00003 0.00000 -0.00292 -0.00299 2.04580 A26 2.29819 0.00027 0.00000 0.00289 0.00294 2.30112 A27 1.90493 0.00001 0.00000 -0.00001 0.00001 1.90493 A28 2.00065 0.00031 0.00000 0.00284 0.00274 2.00339 A29 2.36608 -0.00025 0.00000 -0.00129 -0.00129 2.36478 A30 1.91012 0.00002 0.00000 0.00015 0.00013 1.91025 A31 1.86100 0.00009 0.00000 0.00243 0.00244 1.86344 A32 1.98253 -0.00034 0.00000 -0.00071 -0.00065 1.98188 A33 1.86734 0.00045 0.00000 -0.00250 -0.00262 1.86472 A34 1.88339 0.00006 0.00000 0.00129 0.00127 1.88466 A35 1.90365 0.00014 0.00000 0.00029 0.00038 1.90403 A36 1.96233 -0.00038 0.00000 -0.00060 -0.00062 1.96172 A37 1.89938 0.00010 0.00000 0.00065 0.00064 1.90002 A38 1.99191 -0.00027 0.00000 -0.00127 -0.00125 1.99066 A39 1.83888 0.00025 0.00000 0.00018 0.00016 1.83904 A40 1.97064 -0.00005 0.00000 -0.00075 -0.00071 1.96993 A41 1.88386 0.00007 0.00000 0.00210 0.00206 1.88591 A42 1.87137 -0.00006 0.00000 -0.00067 -0.00067 1.87070 A43 1.83821 -0.00003 0.00000 -0.00014 -0.00013 1.83807 A44 2.30099 0.00002 0.00000 0.00017 0.00017 2.30116 A45 2.14394 0.00001 0.00000 -0.00003 -0.00003 2.14391 A46 1.84080 -0.00003 0.00000 -0.00007 -0.00008 1.84071 A47 2.29878 0.00002 0.00000 0.00007 0.00008 2.29886 A48 2.14357 0.00001 0.00000 0.00001 0.00001 2.14358 A49 1.93036 0.00003 0.00000 0.00003 0.00002 1.93038 D1 -1.11789 0.00052 0.00000 -0.03322 -0.03322 -1.15111 D2 3.04933 0.00020 0.00000 -0.03258 -0.03259 3.01674 D3 0.91440 0.00002 0.00000 -0.03541 -0.03541 0.87899 D4 0.99374 0.00024 0.00000 -0.04342 -0.04344 0.95029 D5 -1.12223 -0.00008 0.00000 -0.04279 -0.04281 -1.16504 D6 3.02603 -0.00026 0.00000 -0.04562 -0.04563 2.98040 D7 3.07728 0.00019 0.00000 -0.04086 -0.04084 3.03643 D8 0.96131 -0.00013 0.00000 -0.04022 -0.04021 0.92110 D9 -1.17361 -0.00031 0.00000 -0.04305 -0.04303 -1.21665 D10 0.24707 -0.00042 0.00000 0.05147 0.05143 0.29851 D11 2.34558 -0.00004 0.00000 0.07039 0.07034 2.41592 D12 -1.86439 -0.00034 0.00000 0.07119 0.07119 -1.79319 D13 -1.86218 -0.00027 0.00000 0.06496 0.06498 -1.79720 D14 0.23633 0.00011 0.00000 0.08388 0.08388 0.32022 D15 2.30955 -0.00019 0.00000 0.08468 0.08474 2.39429 D16 2.32794 0.00002 0.00000 0.06382 0.06377 2.39171 D17 -1.85673 0.00040 0.00000 0.08274 0.08268 -1.77405 D18 0.21648 0.00010 0.00000 0.08353 0.08353 0.30001 D19 1.00469 -0.00028 0.00000 -0.00417 -0.00432 1.00037 D20 -1.83812 -0.00146 0.00000 -0.00381 -0.00391 -1.84203 D21 -3.14066 -0.00023 0.00000 -0.00598 -0.00604 3.13649 D22 0.29972 -0.00141 0.00000 -0.00562 -0.00563 0.29409 D23 -0.90043 -0.00104 0.00000 -0.00701 -0.00703 -0.90746 D24 2.53995 -0.00221 0.00000 -0.00665 -0.00662 2.53333 D25 -1.43559 0.00173 0.00000 0.00512 0.00526 -1.43033 D26 2.62909 0.00192 0.00000 0.00656 0.00663 2.63573 D27 0.58091 0.00198 0.00000 0.00794 0.00802 0.58892 D28 0.46469 0.00210 0.00000 -0.00035 -0.00034 0.46436 D29 -1.75381 0.00230 0.00000 0.00108 0.00104 -1.75277 D30 2.48119 0.00236 0.00000 0.00247 0.00242 2.48361 D31 2.69889 0.00152 0.00000 0.00085 0.00091 2.69981 D32 0.48039 0.00171 0.00000 0.00229 0.00229 0.48268 D33 -1.56780 0.00177 0.00000 0.00367 0.00367 -1.56413 D34 0.79647 -0.00014 0.00000 -0.04280 -0.04283 0.75363 D35 -1.31398 -0.00043 0.00000 -0.05712 -0.05715 -1.37113 D36 2.92821 -0.00044 0.00000 -0.05895 -0.05899 2.86923 D37 2.97491 -0.00004 0.00000 -0.03582 -0.03581 2.93910 D38 0.86446 -0.00034 0.00000 -0.05015 -0.05013 0.81433 D39 -1.17653 -0.00034 0.00000 -0.05197 -0.05196 -1.22850 D40 -1.12611 0.00024 0.00000 -0.04092 -0.04088 -1.16699 D41 3.04663 -0.00006 0.00000 -0.05524 -0.05520 2.99144 D42 1.00564 -0.00007 0.00000 -0.05706 -0.05703 0.94861 D43 -1.05491 0.00039 0.00000 0.00764 0.00780 -1.04711 D44 1.94962 0.00127 0.00000 0.02602 0.02613 1.97575 D45 3.09220 0.00023 0.00000 -0.00297 -0.00289 3.08931 D46 -0.18646 0.00111 0.00000 0.01541 0.01543 -0.17102 D47 0.95882 0.00054 0.00000 -0.00498 -0.00494 0.95388 D48 -2.31984 0.00143 0.00000 0.01339 0.01338 -2.30645 D49 2.68637 0.00144 0.00000 0.00672 0.00662 2.69299 D50 -1.52464 0.00138 0.00000 0.00951 0.00943 -1.51521 D51 0.65126 0.00101 0.00000 0.00640 0.00626 0.65752 D52 0.73388 0.00131 0.00000 -0.00057 -0.00057 0.73331 D53 2.80605 0.00125 0.00000 0.00222 0.00224 2.80829 D54 -1.30123 0.00088 0.00000 -0.00089 -0.00093 -1.30216 D55 -1.42828 0.00169 0.00000 0.00091 0.00090 -1.42738 D56 0.64390 0.00163 0.00000 0.00370 0.00371 0.64760 D57 2.81980 0.00126 0.00000 0.00059 0.00054 2.82034 D58 0.11655 -0.00037 0.00000 0.00947 0.00949 0.12604 D59 -2.92343 -0.00100 0.00000 -0.00398 -0.00395 -2.92738 D60 3.02325 0.00060 0.00000 0.00980 0.00980 3.03305 D61 -0.01672 -0.00003 0.00000 -0.00364 -0.00364 -0.02036 D62 2.88658 0.00106 0.00000 0.00181 0.00176 2.88833 D63 -0.24490 0.00099 0.00000 0.00114 0.00110 -0.24379 D64 0.02531 -0.00003 0.00000 0.00258 0.00259 0.02789 D65 -3.10617 -0.00011 0.00000 0.00192 0.00193 -3.10423 D66 -3.00754 -0.00079 0.00000 -0.01452 -0.01446 -3.02200 D67 0.12392 -0.00080 0.00000 -0.01433 -0.01428 0.10964 D68 0.00195 0.00007 0.00000 0.00335 0.00334 0.00529 D69 3.13342 0.00006 0.00000 0.00354 0.00352 3.13693 D70 0.55581 -0.00180 0.00000 0.00405 0.00400 0.55981 D71 2.78640 -0.00211 0.00000 0.00232 0.00232 2.78872 D72 -1.43144 -0.00218 0.00000 0.00242 0.00242 -1.42901 D73 -1.45088 -0.00221 0.00000 0.00237 0.00233 -1.44854 D74 0.77971 -0.00253 0.00000 0.00064 0.00066 0.78037 D75 2.84506 -0.00260 0.00000 0.00075 0.00076 2.84582 D76 2.74395 -0.00215 0.00000 0.00094 0.00088 2.74483 D77 -1.30864 -0.00247 0.00000 -0.00079 -0.00080 -1.30945 D78 0.75670 -0.00253 0.00000 -0.00069 -0.00070 0.75600 D79 0.01468 -0.00009 0.00000 -0.00165 -0.00163 0.01305 D80 -3.11793 -0.00008 0.00000 -0.00182 -0.00180 -3.11973 D81 -0.02410 0.00008 0.00000 -0.00039 -0.00040 -0.02451 D82 3.10850 0.00015 0.00000 0.00020 0.00018 3.10868 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.128801 0.001800 NO RMS Displacement 0.022828 0.001200 NO Predicted change in Energy=-7.889628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029238 -0.178578 0.124416 2 6 0 0.044101 0.053825 1.669123 3 6 0 2.486416 0.054037 0.685568 4 6 0 1.407467 0.084614 -0.453750 5 1 0 -0.344388 -1.192172 -0.084730 6 1 0 -0.744878 0.501450 -0.321220 7 1 0 1.650886 -0.660335 -1.199544 8 1 0 1.450208 1.055971 -0.931609 9 6 0 0.946599 -1.057917 2.100770 10 6 0 2.142236 -1.112666 1.548606 11 1 0 3.484230 0.031954 0.275401 12 1 0 -0.913518 0.021062 2.165115 13 6 0 2.259440 1.271333 1.646165 14 1 0 2.667504 0.990060 2.608471 15 1 0 2.758170 2.175961 1.323232 16 6 0 0.737029 1.456455 1.779446 17 1 0 0.457542 2.018074 2.660052 18 1 0 0.390200 2.016626 0.919028 19 6 0 2.772071 -2.418654 1.862683 20 6 0 0.675849 -2.336713 2.802941 21 8 0 1.831031 -3.106232 2.634756 22 8 0 3.825800 -2.881966 1.567676 23 8 0 -0.276874 -2.726436 3.396961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563812 0.000000 3 C 2.587956 2.632923 0.000000 4 C 1.570881 2.523154 1.569431 0.000000 5 H 1.081867 2.186191 3.187451 2.198944 0.000000 6 H 1.083129 2.187309 3.413951 2.196339 1.756325 7 H 2.192665 3.364675 2.182221 1.081855 2.346653 8 H 2.197285 3.121737 2.166302 1.083379 2.998654 9 C 2.373072 1.495591 2.368602 2.836080 2.541866 10 C 2.759735 2.403621 1.491472 2.445975 2.976139 11 H 3.523007 3.711796 1.079054 2.201676 4.035653 12 H 2.232993 1.078942 3.708058 3.499923 2.618711 13 C 3.107412 2.527960 1.567187 2.558086 3.980550 14 H 3.848202 2.939584 2.146273 3.432889 4.592054 15 H 3.840658 3.462553 2.232269 3.058724 4.790881 16 C 2.449412 1.568340 2.494735 2.705291 3.414650 17 H 3.389938 2.238560 3.445629 3.786343 4.299140 18 H 2.371972 2.129558 2.881038 2.579151 3.441443 19 C 3.985831 3.686792 2.753434 3.673467 3.874144 20 C 3.511295 2.720169 3.671118 4.123606 3.269480 21 O 4.281771 3.756531 3.770432 4.460916 3.973874 22 O 4.924696 4.788570 3.345471 4.328405 4.793361 23 O 4.154811 3.289118 4.766387 5.056380 3.805351 6 7 8 9 10 6 H 0.000000 7 H 2.803727 0.000000 8 H 2.344882 1.748647 0.000000 9 C 3.340472 3.397965 3.730612 0.000000 10 C 3.799611 2.828137 3.366505 1.318116 0.000000 11 H 4.296712 2.452729 2.577349 3.310493 2.175352 12 H 2.537926 4.285020 4.030873 2.151366 3.317085 13 C 3.672771 3.492813 2.710379 2.712126 2.388871 14 H 4.523956 4.272973 3.744105 2.722771 2.412608 15 H 4.216580 3.954118 2.837155 3.787390 3.353391 16 C 2.742422 3.767004 2.831754 2.543469 2.937392 17 H 3.554426 4.847105 3.848514 3.164443 3.724921 18 H 2.263266 3.639203 2.339088 3.340495 3.641217 19 C 5.066100 3.704859 4.650636 2.289244 1.483558 20 C 4.453540 4.447564 5.104586 1.483802 2.285156 21 O 5.328083 4.551563 5.494353 2.294113 2.291479 22 O 5.992205 4.162139 5.234234 3.449803 2.442371 23 O 4.946023 5.395636 6.002160 2.441506 3.445687 11 12 13 14 15 11 H 0.000000 12 H 4.786577 0.000000 13 C 2.217017 3.449660 0.000000 14 H 2.651080 3.736207 1.082434 0.000000 15 H 2.494369 4.339775 1.082298 1.751120 0.000000 16 C 3.440707 2.221125 1.539406 2.152101 2.193361 17 H 4.334982 2.472413 2.198278 2.437910 2.665503 18 H 3.731782 2.689737 2.139684 3.015654 2.407498 19 C 3.005349 4.430265 3.731713 3.490913 4.626196 20 C 4.459377 2.914106 4.106567 3.882258 5.185540 21 O 4.260027 4.187252 4.508206 4.180908 5.520982 22 O 3.205866 5.589780 4.439543 4.173427 5.175154 23 O 5.612375 3.077581 5.047805 4.806602 6.127425 16 17 18 19 20 16 C 0.000000 17 H 1.081201 0.000000 18 H 1.083698 1.742327 0.000000 19 C 4.377761 5.067287 5.122061 0.000000 20 C 3.929301 4.362597 4.752082 2.298900 0.000000 21 O 4.769330 5.305245 5.591367 1.398004 1.398174 22 O 5.329845 6.045564 6.018330 1.188290 3.427152 23 O 4.597926 4.857239 5.392752 3.427069 1.188455 21 22 23 21 O 0.000000 22 O 2.273336 0.000000 23 O 2.273426 4.494709 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 -1.545984 0.769015 1.383375 2 6 0 -1.104930 1.297925 -0.020631 3 6 0 -1.072973 -1.334664 -0.047818 4 6 0 -1.762114 -0.781116 1.249017 5 1 0 -0.782579 0.985000 2.118902 6 1 0 -2.465101 1.252042 1.691721 7 1 0 -1.359706 -1.289574 2.115013 8 1 0 -2.819194 -1.011629 1.192837 9 6 0 0.227674 0.639915 -0.187911 10 6 0 0.263262 -0.675880 -0.118306 11 1 0 -1.043534 -2.413301 -0.042103 12 1 0 -1.042849 2.373072 -0.086357 13 6 0 -1.806183 -0.761185 -1.308611 14 1 0 -1.085841 -0.763121 -2.116552 15 1 0 -2.658312 -1.351727 -1.619262 16 6 0 -2.189101 0.692919 -0.978875 17 1 0 -2.378647 1.287974 -1.861472 18 1 0 -3.105812 0.676082 -0.401156 19 6 0 1.672311 -1.126783 -0.007804 20 6 0 1.611026 1.169427 -0.100590 21 8 0 2.436163 0.044078 -0.013242 22 8 0 2.153461 -2.209615 0.081646 23 8 0 2.033331 2.280256 -0.088734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882135 0.7997360 0.6114721 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9989941871 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700990990 A.U. after 12 cycles Convg = 0.9008D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002615724 0.000447645 -0.001319085 2 6 0.000733984 0.000468976 0.000503511 3 6 0.001441614 0.000939414 0.002007251 4 6 -0.000387273 -0.000039348 -0.000619709 5 1 -0.000452504 0.000381705 -0.000726156 6 1 0.000256638 0.000158619 0.000155027 7 1 0.000115898 -0.000117812 0.000107094 8 1 -0.000422054 -0.000681307 -0.000680482 9 6 -0.001501971 -0.002305134 -0.002689519 10 6 -0.003702364 -0.001640917 -0.003669995 11 1 0.000528799 -0.001752103 0.001303429 12 1 -0.001516501 0.000152644 -0.002906247 13 6 0.000784160 -0.002729379 0.001896276 14 1 0.002537944 0.004501927 0.000254650 15 1 -0.002363050 -0.000446086 -0.004924008 16 6 -0.001233062 0.000287159 -0.001495201 17 1 0.002108264 -0.004578956 0.003620822 18 1 -0.001644911 0.004141142 0.003973432 19 6 0.001536601 0.001358161 0.002355331 20 6 0.000670266 0.001568728 0.003130199 21 8 0.000188001 0.000212621 0.000396118 22 8 -0.000145422 -0.000155879 -0.000304449 23 8 -0.000148781 -0.000171819 -0.000368291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004924008 RMS 0.001901324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002599308 RMS 0.000911597 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 40 41 42 Eigenvalues --- 0.00492 0.00521 0.00655 0.01513 0.01519 Eigenvalues --- 0.02187 0.02358 0.02417 0.03138 0.03280 Eigenvalues --- 0.04608 0.04659 0.04687 0.04781 0.04930 Eigenvalues --- 0.05008 0.05027 0.05668 0.05834 0.06956 Eigenvalues --- 0.07763 0.07770 0.08278 0.08288 0.09003 Eigenvalues --- 0.09032 0.09449 0.09748 0.11146 0.11191 Eigenvalues --- 0.11568 0.12383 0.14526 0.15348 0.21485 Eigenvalues --- 0.22110 0.23104 0.23414 0.23925 0.24860 Eigenvalues --- 0.25592 0.26336 0.27503 0.27841 0.28687 Eigenvalues --- 0.29931 0.33827 0.35198 0.36284 0.36806 Eigenvalues --- 0.36968 0.37121 0.37373 0.37673 0.37788 Eigenvalues --- 0.37825 0.38060 0.38084 0.38309 0.38530 Eigenvalues --- 0.59487 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00621 -0.01495 0.00027 0.00040 -0.00192 R6 R7 R8 R9 R10 1 -0.00027 -0.00391 -0.00294 -0.00171 -0.00030 R11 R12 R13 R14 R15 1 0.00280 -0.00136 0.00036 -0.00133 -0.00041 R16 R17 R18 R19 R20 1 -0.00078 -0.00056 0.00043 0.01248 0.00008 R21 R22 R23 R24 R25 1 0.00000 0.00106 0.00004 0.00032 -0.00002 A1 A2 A3 A4 A5 1 -0.00572 -0.02864 0.03273 -0.01093 0.01042 A6 A7 A8 A9 A10 1 0.00224 -0.01479 -0.00182 0.02607 0.01138 A11 A12 A13 A14 A15 1 -0.01384 -0.00696 0.04426 0.01035 -0.05383 A16 A17 A18 A19 A20 1 -0.01031 -0.00211 0.00958 -0.01465 0.02040 A21 A22 A23 A24 A25 1 -0.01764 0.04736 -0.03560 0.00017 -0.01209 A26 A27 A28 A29 A30 1 0.01843 0.00085 0.01266 -0.00575 0.00027 A31 A32 A33 A34 A35 1 0.01120 -0.00837 -0.00178 0.00419 0.00290 A36 A37 A38 A39 A40 1 -0.00688 0.00691 -0.01011 0.00340 -0.00945 A41 A42 A43 A44 A45 1 0.01190 -0.00063 -0.00062 0.00062 0.00002 A46 A47 A48 A49 D1 1 -0.00096 0.00084 0.00015 0.00033 -0.09721 D2 D3 D4 D5 D6 1 -0.10045 -0.10851 -0.13033 -0.13357 -0.14163 D7 D8 D9 D10 D11 1 -0.12500 -0.12824 -0.13629 0.15616 0.21982 D12 D13 D14 D15 D16 1 0.22182 0.20073 0.26439 0.26638 0.19823 D17 D18 D19 D20 D21 1 0.26189 0.26389 -0.01979 -0.05273 -0.02536 D22 D23 D24 D25 D26 1 -0.05830 -0.03701 -0.06995 0.04625 0.06096 D27 D28 D29 D30 D31 1 0.06500 0.03732 0.05202 0.05606 0.03527 D32 D33 D34 D35 D36 1 0.04998 0.05401 -0.13863 -0.18636 -0.19243 D37 D38 D39 D40 D41 1 -0.11504 -0.16277 -0.16885 -0.13398 -0.18171 D42 D43 D44 D45 D46 1 -0.18779 0.03317 0.12280 -0.00590 0.08372 D47 D48 D49 D50 D51 1 -0.01053 0.07909 0.05714 0.06487 0.04918 D52 D53 D54 D55 D56 1 0.02903 0.03676 0.02107 0.03765 0.04538 D57 D58 D59 D60 D61 1 0.02969 0.02494 -0.04096 0.05433 -0.01156 D62 D63 D64 D65 D66 1 0.03533 0.03162 0.00637 0.00266 -0.07446 D67 D68 D69 D70 D71 1 -0.07264 0.01245 0.01426 -0.02563 -0.04066 D72 D73 D74 D75 D76 1 -0.03930 -0.03922 -0.05425 -0.05289 -0.04206 D77 D78 D79 D80 D81 1 -0.05710 -0.05573 -0.00825 -0.00987 0.00179 D82 1 0.00509 RFO step: Lambda0=5.760471795D-03 Lambda=-8.38627932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.02299826 RMS(Int)= 0.00048070 Iteration 2 RMS(Cart)= 0.00054637 RMS(Int)= 0.00007616 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95518 0.00161 0.00000 -0.00180 -0.00177 2.95341 R2 2.96854 -0.00073 0.00000 0.00300 0.00304 2.97158 R3 2.04443 -0.00009 0.00000 -0.00007 -0.00007 2.04436 R4 2.04682 -0.00013 0.00000 -0.00019 -0.00019 2.04662 R5 2.82626 0.00013 0.00000 -0.00016 -0.00016 2.82610 R6 2.03890 0.00001 0.00000 0.00015 0.00015 2.03905 R7 2.96373 0.00030 0.00000 0.00034 0.00032 2.96405 R8 2.96579 0.00114 0.00000 0.00009 0.00009 2.96588 R9 2.81847 0.00003 0.00000 0.00064 0.00063 2.81910 R10 2.03912 0.00003 0.00000 0.00015 0.00015 2.03927 R11 2.96155 0.00042 0.00000 -0.00181 -0.00181 2.95975 R12 2.04441 0.00003 0.00000 0.00043 0.00043 2.04484 R13 2.04729 -0.00033 0.00000 -0.00015 -0.00015 2.04714 R14 2.49088 0.00004 0.00000 0.00007 0.00005 2.49093 R15 2.80398 -0.00001 0.00000 0.00009 0.00009 2.80407 R16 2.80352 -0.00005 0.00000 0.00026 0.00026 2.80378 R17 2.04550 0.00001 0.00000 0.00019 0.00019 2.04569 R18 2.04525 0.00001 0.00000 -0.00004 -0.00004 2.04521 R19 2.90906 0.00059 0.00000 -0.00172 -0.00174 2.90731 R20 2.04317 0.00003 0.00000 0.00003 0.00003 2.04321 R21 2.04789 -0.00049 0.00000 -0.00002 -0.00002 2.04787 R22 2.64184 0.00000 0.00000 -0.00023 -0.00023 2.64161 R23 2.24554 0.00001 0.00000 -0.00001 -0.00001 2.24554 R24 2.64217 0.00001 0.00000 0.00003 0.00003 2.64219 R25 2.24585 -0.00001 0.00000 -0.00001 -0.00001 2.24584 A1 1.87105 0.00030 0.00000 0.00372 0.00329 1.87434 A2 1.92181 -0.00008 0.00000 0.00785 0.00794 1.92975 A3 1.92206 0.00018 0.00000 -0.01036 -0.01022 1.91185 A4 1.93076 -0.00031 0.00000 0.00268 0.00275 1.93351 A5 1.92587 0.00001 0.00000 -0.00287 -0.00276 1.92311 A6 1.89253 -0.00010 0.00000 -0.00105 -0.00109 1.89143 A7 1.77513 0.00028 0.00000 0.00730 0.00722 1.78235 A8 1.99100 -0.00017 0.00000 -0.00124 -0.00112 1.98988 A9 1.79581 0.00081 0.00000 -0.00538 -0.00550 1.79031 A10 1.96096 0.00019 0.00000 -0.00267 -0.00268 1.95828 A11 1.95831 -0.00083 0.00000 0.00112 0.00121 1.95952 A12 1.96813 -0.00022 0.00000 0.00122 0.00120 1.96933 A13 1.85111 0.00019 0.00000 -0.01172 -0.01184 1.83927 A14 1.93925 0.00000 0.00000 -0.00249 -0.00239 1.93686 A15 1.90738 0.00036 0.00000 0.01515 0.01505 1.92243 A16 2.00131 -0.00005 0.00000 0.00188 0.00183 2.00314 A17 1.79210 -0.00056 0.00000 0.00104 0.00118 1.79328 A18 1.96363 0.00006 0.00000 -0.00320 -0.00322 1.96041 A19 1.93725 0.00002 0.00000 0.00420 0.00369 1.94094 A20 1.92212 0.00007 0.00000 -0.00602 -0.00592 1.91620 A21 1.92692 -0.00028 0.00000 0.00516 0.00520 1.93212 A22 1.90958 0.00019 0.00000 -0.01375 -0.01360 1.89598 A23 1.88656 0.00015 0.00000 0.01073 0.01080 1.89736 A24 1.88015 -0.00016 0.00000 -0.00033 -0.00034 1.87981 A25 2.04580 -0.00001 0.00000 0.00301 0.00293 2.04873 A26 2.30112 0.00027 0.00000 -0.00303 -0.00299 2.29814 A27 1.90493 0.00000 0.00000 0.00002 0.00004 1.90497 A28 2.00339 0.00030 0.00000 -0.00242 -0.00252 2.00087 A29 2.36478 -0.00026 0.00000 0.00099 0.00098 2.36576 A30 1.91025 0.00002 0.00000 -0.00013 -0.00015 1.91011 A31 1.86344 0.00007 0.00000 -0.00200 -0.00199 1.86145 A32 1.98188 -0.00033 0.00000 -0.00005 0.00001 1.98189 A33 1.86472 0.00047 0.00000 0.00322 0.00310 1.86781 A34 1.88466 0.00006 0.00000 -0.00126 -0.00128 1.88338 A35 1.90403 0.00014 0.00000 -0.00013 -0.00004 1.90399 A36 1.96172 -0.00038 0.00000 0.00011 0.00009 1.96181 A37 1.90002 0.00010 0.00000 -0.00035 -0.00037 1.89965 A38 1.99066 -0.00026 0.00000 0.00077 0.00079 1.99145 A39 1.83904 0.00026 0.00000 0.00008 0.00006 1.83910 A40 1.96993 -0.00004 0.00000 0.00042 0.00046 1.97040 A41 1.88591 0.00005 0.00000 -0.00187 -0.00191 1.88400 A42 1.87070 -0.00007 0.00000 0.00079 0.00079 1.87149 A43 1.83807 -0.00002 0.00000 0.00014 0.00014 1.83821 A44 2.30116 0.00002 0.00000 -0.00019 -0.00020 2.30096 A45 2.14391 0.00000 0.00000 0.00006 0.00005 2.14396 A46 1.84071 -0.00003 0.00000 0.00007 0.00006 1.84078 A47 2.29886 0.00002 0.00000 -0.00011 -0.00010 2.29876 A48 2.14358 0.00000 0.00000 0.00003 0.00003 2.14361 A49 1.93038 0.00003 0.00000 -0.00004 -0.00004 1.93034 D1 -1.15111 0.00069 0.00000 0.03367 0.03366 -1.11745 D2 3.01674 0.00036 0.00000 0.03281 0.03280 3.04954 D3 0.87899 0.00017 0.00000 0.03564 0.03564 0.91463 D4 0.95029 0.00045 0.00000 0.04368 0.04365 0.99395 D5 -1.16504 0.00012 0.00000 0.04281 0.04279 -1.12225 D6 2.98040 -0.00007 0.00000 0.04564 0.04563 3.02602 D7 3.03643 0.00039 0.00000 0.04080 0.04082 3.07725 D8 0.92110 0.00007 0.00000 0.03994 0.03996 0.96106 D9 -1.21665 -0.00012 0.00000 0.04276 0.04279 -1.17385 D10 0.29851 -0.00069 0.00000 -0.05188 -0.05191 0.24660 D11 2.41592 -0.00039 0.00000 -0.07046 -0.07050 2.34542 D12 -1.79319 -0.00072 0.00000 -0.07142 -0.07141 -1.86461 D13 -1.79720 -0.00060 0.00000 -0.06524 -0.06522 -1.86242 D14 0.32022 -0.00030 0.00000 -0.08382 -0.08382 0.23640 D15 2.39429 -0.00062 0.00000 -0.08479 -0.08473 2.30955 D16 2.39171 -0.00028 0.00000 -0.06379 -0.06384 2.32787 D17 -1.77405 0.00002 0.00000 -0.08237 -0.08244 -1.85649 D18 0.30001 -0.00031 0.00000 -0.08334 -0.08335 0.21667 D19 1.00037 -0.00027 0.00000 0.00437 0.00422 1.00459 D20 -1.84203 -0.00144 0.00000 0.00420 0.00410 -1.83793 D21 3.13649 -0.00020 0.00000 0.00605 0.00599 -3.14071 D22 0.29409 -0.00138 0.00000 0.00588 0.00586 0.29995 D23 -0.90746 -0.00103 0.00000 0.00641 0.00639 -0.90107 D24 2.53333 -0.00221 0.00000 0.00624 0.00627 2.53960 D25 -1.43033 0.00173 0.00000 -0.00362 -0.00348 -1.43381 D26 2.63573 0.00190 0.00000 -0.00448 -0.00440 2.63132 D27 0.58892 0.00196 0.00000 -0.00591 -0.00583 0.58309 D28 0.46436 0.00215 0.00000 0.00242 0.00244 0.46679 D29 -1.75277 0.00232 0.00000 0.00156 0.00152 -1.75126 D30 2.48361 0.00238 0.00000 0.00013 0.00009 2.48370 D31 2.69981 0.00153 0.00000 0.00073 0.00080 2.70060 D32 0.48268 0.00170 0.00000 -0.00013 -0.00013 0.48255 D33 -1.56413 0.00176 0.00000 -0.00155 -0.00155 -1.56568 D34 0.75363 0.00007 0.00000 0.04291 0.04287 0.79651 D35 -1.37113 -0.00017 0.00000 0.05693 0.05690 -1.31423 D36 2.86923 -0.00016 0.00000 0.05881 0.05877 2.92799 D37 2.93910 0.00014 0.00000 0.03577 0.03577 2.97487 D38 0.81433 -0.00009 0.00000 0.04978 0.04980 0.86414 D39 -1.22850 -0.00009 0.00000 0.05166 0.05166 -1.17683 D40 -1.16699 0.00047 0.00000 0.04074 0.04077 -1.12622 D41 2.99144 0.00023 0.00000 0.05476 0.05480 3.04624 D42 0.94861 0.00024 0.00000 0.05664 0.05666 1.00527 D43 -1.04711 0.00036 0.00000 -0.00759 -0.00743 -1.05454 D44 1.97575 0.00114 0.00000 -0.02702 -0.02691 1.94884 D45 3.08931 0.00025 0.00000 0.00299 0.00307 3.09237 D46 -0.17102 0.00103 0.00000 -0.01644 -0.01642 -0.18744 D47 0.95388 0.00059 0.00000 0.00517 0.00521 0.95909 D48 -2.30645 0.00137 0.00000 -0.01426 -0.01427 -2.32072 D49 2.69299 0.00138 0.00000 -0.00399 -0.00409 2.68890 D50 -1.51521 0.00131 0.00000 -0.00692 -0.00699 -1.52220 D51 0.65752 0.00096 0.00000 -0.00444 -0.00458 0.65294 D52 0.73331 0.00130 0.00000 0.00288 0.00289 0.73620 D53 2.80829 0.00123 0.00000 -0.00004 -0.00001 2.80828 D54 -1.30216 0.00087 0.00000 0.00244 0.00240 -1.29976 D55 -1.42738 0.00169 0.00000 0.00168 0.00167 -1.42571 D56 0.64760 0.00162 0.00000 -0.00124 -0.00123 0.64637 D57 2.82034 0.00126 0.00000 0.00124 0.00118 2.82152 D58 0.12604 -0.00043 0.00000 -0.00996 -0.00994 0.11609 D59 -2.92738 -0.00098 0.00000 0.00434 0.00438 -2.92300 D60 3.03305 0.00054 0.00000 -0.01048 -0.01049 3.02256 D61 -0.02036 -0.00002 0.00000 0.00383 0.00383 -0.01653 D62 2.88833 0.00106 0.00000 -0.00209 -0.00214 2.88619 D63 -0.24379 0.00098 0.00000 -0.00133 -0.00137 -0.24516 D64 0.02789 -0.00004 0.00000 -0.00270 -0.00269 0.02520 D65 -3.10423 -0.00012 0.00000 -0.00193 -0.00192 -3.10615 D66 -3.02200 -0.00071 0.00000 0.01529 0.01534 -3.00666 D67 0.10964 -0.00072 0.00000 0.01515 0.01519 0.12484 D68 0.00529 0.00006 0.00000 -0.00354 -0.00355 0.00174 D69 3.13693 0.00004 0.00000 -0.00368 -0.00370 3.13323 D70 0.55981 -0.00183 0.00000 -0.00620 -0.00624 0.55357 D71 2.78872 -0.00213 0.00000 -0.00514 -0.00514 2.78358 D72 -1.42901 -0.00220 0.00000 -0.00514 -0.00514 -1.43415 D73 -1.44854 -0.00222 0.00000 -0.00548 -0.00552 -1.45406 D74 0.78037 -0.00252 0.00000 -0.00443 -0.00442 0.77595 D75 2.84582 -0.00260 0.00000 -0.00443 -0.00442 2.84140 D76 2.74483 -0.00216 0.00000 -0.00388 -0.00394 2.74089 D77 -1.30945 -0.00245 0.00000 -0.00283 -0.00284 -1.31229 D78 0.75600 -0.00253 0.00000 -0.00283 -0.00284 0.75316 D79 0.01305 -0.00008 0.00000 0.00176 0.00178 0.01482 D80 -3.11973 -0.00007 0.00000 0.00189 0.00192 -3.11781 D81 -0.02451 0.00008 0.00000 0.00038 0.00037 -0.02414 D82 3.10868 0.00015 0.00000 -0.00029 -0.00032 3.10836 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.129641 0.001800 NO RMS Displacement 0.022995 0.001200 NO Predicted change in Energy=-6.451588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033333 -0.162975 0.126790 2 6 0 0.044605 0.052831 1.672732 3 6 0 2.487173 0.062991 0.690322 4 6 0 1.411376 0.060711 -0.452444 5 1 0 -0.387947 -1.159454 -0.100433 6 1 0 -0.723611 0.551563 -0.304371 7 1 0 1.651894 -0.728938 -1.152091 8 1 0 1.468712 1.001998 -0.985576 9 6 0 0.950691 -1.057747 2.099543 10 6 0 2.149638 -1.105682 1.553894 11 1 0 3.485561 0.049332 0.280971 12 1 0 -0.911929 0.012733 2.170446 13 6 0 2.253698 1.279669 1.648581 14 1 0 2.666549 1.001212 2.609775 15 1 0 2.747489 2.186521 1.324368 16 6 0 0.731896 1.458086 1.787207 17 1 0 0.452458 2.015627 2.670438 18 1 0 0.382019 2.019776 0.929029 19 6 0 2.778655 -2.414568 1.858052 20 6 0 0.679016 -2.342145 2.791147 21 8 0 1.835646 -3.109125 2.621202 22 8 0 3.833217 -2.875084 1.561658 23 8 0 -0.275591 -2.737579 3.378318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562876 0.000000 3 C 2.592601 2.632750 0.000000 4 C 1.572492 2.526756 1.569477 0.000000 5 H 1.081828 2.191084 3.222729 2.202335 0.000000 6 H 1.083027 2.178950 3.396653 2.195685 1.755517 7 H 2.189940 3.342777 2.172401 1.082081 2.335012 8 H 2.202421 3.161581 2.174312 1.083300 2.983711 9 C 2.379217 1.495507 2.367010 2.824148 2.577245 10 C 2.773208 2.405709 1.491806 2.435343 3.029691 11 H 3.528663 3.711763 1.079135 2.200062 4.075623 12 H 2.231442 1.079020 3.707720 3.504226 2.608729 13 C 3.102834 2.527015 1.566230 2.570928 3.998332 14 H 3.848364 2.941439 2.143999 3.440521 4.619919 15 H 3.832401 3.461152 2.231403 3.075927 4.801725 16 C 2.443440 1.568507 2.496086 2.725873 3.415955 17 H 3.384146 2.239270 3.445826 3.807048 4.297109 18 H 2.362310 2.129746 2.884036 2.608828 3.429307 19 C 3.996776 3.687469 2.754425 3.651692 3.929167 20 C 3.514971 2.718316 3.669820 4.102554 3.301274 21 O 4.288936 3.755714 3.770293 4.435670 4.019065 22 O 4.936050 4.789426 3.347140 4.305904 4.850171 23 O 4.154480 3.286021 4.764596 5.034979 3.821624 6 7 8 9 10 6 H 0.000000 7 H 2.828663 0.000000 8 H 2.339490 1.748548 0.000000 9 C 3.342449 3.342592 3.745511 0.000000 10 C 3.801995 2.777056 3.369701 1.318144 0.000000 11 H 4.279251 2.453917 2.565033 3.310346 2.176943 12 H 2.539787 4.261750 4.075116 2.149490 3.317254 13 C 3.634354 3.498633 2.762623 2.713799 2.389497 14 H 4.493062 4.263165 3.789639 2.728335 2.412692 15 H 4.168262 3.979080 2.893822 3.788753 3.353910 16 C 2.704622 3.777425 2.905037 2.544570 2.938934 17 H 3.517969 4.856234 3.927678 3.165404 3.724199 18 H 2.213446 3.674108 2.425384 3.341353 3.644643 19 C 5.073448 3.629312 4.634123 2.289265 1.483697 20 C 4.463535 4.370132 5.105933 1.483848 2.285249 21 O 5.339420 4.465064 5.481316 2.294216 2.291620 22 O 5.999054 4.090055 5.206827 3.449781 2.442393 23 O 4.957960 5.317371 6.005880 2.441489 3.445772 11 12 13 14 15 11 H 0.000000 12 H 4.786373 0.000000 13 C 2.213949 3.449444 0.000000 14 H 2.645785 3.738396 1.082533 0.000000 15 H 2.490181 4.339648 1.082277 1.750366 0.000000 16 C 3.440349 2.222179 1.538483 2.151333 2.192590 17 H 4.333080 2.474496 2.197793 2.436169 2.666136 18 H 3.732908 2.691401 2.137451 3.013545 2.404069 19 C 3.009602 4.428294 3.737224 3.499315 4.632041 20 C 4.460588 2.908922 4.111280 3.893741 5.190264 21 O 4.263186 4.183102 4.514673 4.193495 5.527848 22 O 3.211422 5.588069 4.445718 4.181546 5.182176 23 O 5.613082 3.070520 5.052482 4.819274 6.132249 16 17 18 19 20 16 C 0.000000 17 H 1.081220 0.000000 18 H 1.083688 1.742838 0.000000 19 C 4.380832 5.069299 5.125462 0.000000 20 C 3.930960 4.365327 4.752058 2.298781 0.000000 21 O 4.772130 5.308363 5.593042 1.397882 1.398189 22 O 5.333425 6.047973 6.022511 1.188286 3.427047 23 O 4.598942 4.860464 5.391094 3.426947 1.188449 21 22 23 21 O 0.000000 22 O 2.273257 0.000000 23 O 2.273454 4.494603 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 -1.557704 0.771016 1.378571 2 6 0 -1.109744 1.294254 -0.024331 3 6 0 -1.069852 -1.338087 -0.048057 4 6 0 -1.728303 -0.788151 1.266200 5 1 0 -0.822424 1.023471 2.130889 6 1 0 -2.498889 1.231121 1.653200 7 1 0 -1.260826 -1.269960 2.114861 8 1 0 -2.776965 -1.059877 1.269515 9 6 0 0.223874 0.638795 -0.192788 10 6 0 0.265126 -0.677127 -0.128364 11 1 0 -1.040757 -2.416819 -0.043377 12 1 0 -1.047196 2.369297 -0.092554 13 6 0 -1.813581 -0.768467 -1.303238 14 1 0 -1.098786 -0.773594 -2.116208 15 1 0 -2.666735 -1.361354 -1.606448 16 6 0 -2.195886 0.685951 -0.978521 17 1 0 -2.388180 1.277777 -1.862716 18 1 0 -3.111014 0.669061 -0.398319 19 6 0 1.675845 -1.121897 -0.012565 20 6 0 1.604812 1.174059 -0.101656 21 8 0 2.434608 0.052135 -0.014137 22 8 0 2.161215 -2.202733 0.078168 23 8 0 2.022207 2.286698 -0.086574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2863754 0.8003366 0.6118492 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9103732288 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701052534 A.U. after 12 cycles Convg = 0.9507D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002550842 0.000713907 -0.001279302 2 6 0.000729423 0.000626304 0.000521205 3 6 0.001471780 0.000709863 0.002227659 4 6 -0.000265420 -0.000341007 -0.000698005 5 1 0.000084156 0.000089167 -0.000169486 6 1 -0.000087014 -0.000400801 -0.000229726 7 1 0.000110724 0.000478272 -0.000543182 8 1 -0.000507834 -0.000200421 0.000175697 9 6 -0.001636648 -0.002399325 -0.002710942 10 6 -0.004167396 -0.001726786 -0.004006641 11 1 0.000524275 -0.002109196 0.001282157 12 1 -0.001573221 0.000437240 -0.002977314 13 6 0.001004724 -0.002511802 0.001690174 14 1 0.002514729 0.004478759 0.000230779 15 1 -0.002396615 -0.000439993 -0.004913080 16 6 -0.001060682 0.000163757 -0.001551062 17 1 0.002149774 -0.004559314 0.003584142 18 1 -0.001684484 0.004098629 0.003912574 19 6 0.001676139 0.001444266 0.002550080 20 6 0.000674403 0.001570485 0.003191770 21 8 0.000196658 0.000216814 0.000421834 22 8 -0.000158896 -0.000165099 -0.000331434 23 8 -0.000149417 -0.000173721 -0.000377898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913080 RMS 0.001933469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002565056 RMS 0.000898528 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- 0.00492 0.00536 0.00625 0.01513 0.01519 Eigenvalues --- 0.02189 0.02360 0.02418 0.03138 0.03278 Eigenvalues --- 0.04614 0.04660 0.04689 0.04781 0.04938 Eigenvalues --- 0.05009 0.05028 0.05671 0.05835 0.06956 Eigenvalues --- 0.07765 0.07770 0.08278 0.08288 0.09004 Eigenvalues --- 0.09040 0.09446 0.09748 0.11131 0.11194 Eigenvalues --- 0.11570 0.12389 0.14507 0.15315 0.21480 Eigenvalues --- 0.22115 0.23105 0.23431 0.23937 0.24969 Eigenvalues --- 0.25595 0.26348 0.27513 0.27882 0.28764 Eigenvalues --- 0.29932 0.33835 0.35204 0.36272 0.36807 Eigenvalues --- 0.36968 0.37121 0.37373 0.37674 0.37789 Eigenvalues --- 0.37827 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59521 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00611 -0.01378 0.00025 0.00046 -0.00067 R6 R7 R8 R9 R10 1 -0.00038 -0.00238 -0.00163 -0.00167 -0.00040 R11 R12 R13 R14 R15 1 0.00439 -0.00140 0.00038 -0.00054 -0.00038 R16 R17 R18 R19 R20 1 -0.00088 -0.00058 0.00030 0.01001 -0.00001 R21 R22 R23 R24 R25 1 -0.00012 0.00093 0.00003 0.00015 0.00000 A1 A2 A3 A4 A5 1 -0.00577 -0.02855 0.03325 -0.01101 0.00977 A6 A7 A8 A9 A10 1 0.00287 -0.01808 0.00004 0.02422 0.01074 A11 A12 A13 A14 A15 1 -0.01164 -0.00567 0.04332 0.00865 -0.05156 A16 A17 A18 A19 A20 1 -0.00829 -0.00439 0.01044 -0.01073 0.01972 A21 A22 A23 A24 A25 1 -0.01792 0.04599 -0.03627 0.00032 -0.01083 A26 A27 A28 A29 A30 1 0.01575 0.00038 0.01171 -0.00420 0.00038 A31 A32 A33 A34 A35 1 0.00870 -0.00494 -0.00524 0.00500 0.00095 A36 A37 A38 A39 A40 1 -0.00365 0.00567 -0.00769 0.00255 -0.00675 A41 A42 A43 A44 A45 1 0.00974 -0.00198 -0.00058 0.00071 -0.00012 A46 A47 A48 A49 D1 1 -0.00064 0.00071 -0.00003 0.00034 -0.10346 D2 D3 D4 D5 D6 1 -0.10473 -0.11400 -0.13736 -0.13864 -0.14791 D7 D8 D9 D10 D11 1 -0.13052 -0.13179 -0.14106 0.16384 0.22745 D12 D13 D14 D15 D16 1 0.22917 0.20886 0.27248 0.27420 0.20601 D17 D18 D19 D20 D21 1 0.26963 0.27135 -0.01661 -0.04068 -0.02226 D22 D23 D24 D25 D26 1 -0.04633 -0.03078 -0.05484 0.03254 0.04281 D27 D28 D29 D30 D31 1 0.04775 0.01982 0.03009 0.03502 0.01987 D32 D33 D34 D35 D36 1 0.03014 0.03507 -0.14127 -0.18915 -0.19492 D37 D38 D39 D40 D41 1 -0.11773 -0.16561 -0.17138 -0.13547 -0.18335 D42 D43 D44 D45 D46 1 -0.18913 0.03014 0.11480 -0.00690 0.07776 D47 D48 D49 D50 D51 1 -0.01214 0.07252 0.03921 0.04827 0.03639 D52 D53 D54 D55 D56 1 0.01235 0.02141 0.00953 0.01951 0.02857 D57 D58 D59 D60 D61 1 0.01669 0.02754 -0.03461 0.04956 -0.01259 D62 D63 D64 D65 D66 1 0.02843 0.02487 0.00759 0.00403 -0.06935 D67 D68 D69 D70 D71 1 -0.06780 0.01290 0.01445 -0.00725 -0.01803 D72 D73 D74 D75 D76 1 -0.01814 -0.01515 -0.02593 -0.02604 -0.01975 D77 D78 D79 D80 D81 1 -0.03053 -0.03063 -0.00790 -0.00928 0.00085 D82 1 0.00403 RFO step: Lambda0=5.939001302D-03 Lambda=-8.15880814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.02319626 RMS(Int)= 0.00047185 Iteration 2 RMS(Cart)= 0.00053583 RMS(Int)= 0.00007538 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95341 0.00143 0.00000 -0.00202 -0.00200 2.95141 R2 2.97158 -0.00068 0.00000 0.00264 0.00268 2.97426 R3 2.04436 -0.00007 0.00000 -0.00006 -0.00006 2.04430 R4 2.04662 -0.00012 0.00000 -0.00018 -0.00018 2.04645 R5 2.82610 0.00010 0.00000 -0.00059 -0.00059 2.82551 R6 2.03905 0.00001 0.00000 0.00019 0.00019 2.03924 R7 2.96405 0.00027 0.00000 -0.00013 -0.00015 2.96390 R8 2.96588 0.00099 0.00000 -0.00051 -0.00051 2.96537 R9 2.81910 0.00002 0.00000 0.00057 0.00057 2.81967 R10 2.03927 0.00003 0.00000 0.00019 0.00019 2.03946 R11 2.95975 0.00035 0.00000 -0.00252 -0.00252 2.95723 R12 2.04484 0.00003 0.00000 0.00041 0.00041 2.04525 R13 2.04714 -0.00029 0.00000 -0.00011 -0.00011 2.04703 R14 2.49093 0.00004 0.00000 -0.00007 -0.00008 2.49085 R15 2.80407 -0.00001 0.00000 0.00007 0.00006 2.80413 R16 2.80378 -0.00005 0.00000 0.00028 0.00028 2.80407 R17 2.04569 0.00001 0.00000 0.00019 0.00019 2.04588 R18 2.04521 0.00001 0.00000 0.00002 0.00002 2.04522 R19 2.90731 0.00055 0.00000 -0.00089 -0.00092 2.90639 R20 2.04321 0.00002 0.00000 0.00005 0.00005 2.04326 R21 2.04787 -0.00043 0.00000 0.00005 0.00005 2.04792 R22 2.64161 0.00000 0.00000 -0.00020 -0.00019 2.64142 R23 2.24554 0.00001 0.00000 -0.00001 -0.00001 2.24553 R24 2.64219 0.00001 0.00000 0.00006 0.00006 2.64226 R25 2.24584 -0.00001 0.00000 -0.00002 -0.00002 2.24582 A1 1.87434 0.00027 0.00000 0.00354 0.00310 1.87744 A2 1.92975 -0.00011 0.00000 0.00770 0.00780 1.93755 A3 1.91185 0.00021 0.00000 -0.01031 -0.01017 1.90167 A4 1.93351 -0.00030 0.00000 0.00281 0.00289 1.93640 A5 1.92311 0.00003 0.00000 -0.00267 -0.00255 1.92056 A6 1.89143 -0.00009 0.00000 -0.00125 -0.00129 1.89014 A7 1.78235 0.00024 0.00000 0.00819 0.00810 1.79045 A8 1.98988 -0.00017 0.00000 -0.00189 -0.00177 1.98812 A9 1.79031 0.00078 0.00000 -0.00457 -0.00468 1.78563 A10 1.95828 0.00020 0.00000 -0.00229 -0.00229 1.95598 A11 1.95952 -0.00078 0.00000 0.00021 0.00029 1.95981 A12 1.96933 -0.00021 0.00000 0.00079 0.00077 1.97011 A13 1.83927 0.00025 0.00000 -0.01085 -0.01097 1.82830 A14 1.93686 0.00002 0.00000 -0.00191 -0.00181 1.93505 A15 1.92243 0.00022 0.00000 0.01382 0.01374 1.93617 A16 2.00314 -0.00007 0.00000 0.00107 0.00104 2.00418 A17 1.79328 -0.00049 0.00000 0.00201 0.00213 1.79541 A18 1.96041 0.00006 0.00000 -0.00354 -0.00357 1.95684 A19 1.94094 -0.00001 0.00000 0.00282 0.00231 1.94325 A20 1.91620 0.00010 0.00000 -0.00562 -0.00553 1.91066 A21 1.93212 -0.00028 0.00000 0.00510 0.00516 1.93728 A22 1.89598 0.00025 0.00000 -0.01286 -0.01272 1.88326 A23 1.89736 0.00009 0.00000 0.01050 0.01059 1.90795 A24 1.87981 -0.00015 0.00000 -0.00024 -0.00026 1.87955 A25 2.04873 -0.00004 0.00000 0.00242 0.00234 2.05107 A26 2.29814 0.00029 0.00000 -0.00179 -0.00174 2.29639 A27 1.90497 0.00000 0.00000 0.00017 0.00019 1.90517 A28 2.00087 0.00030 0.00000 -0.00205 -0.00215 1.99872 A29 2.36576 -0.00023 0.00000 0.00073 0.00075 2.36651 A30 1.91011 0.00001 0.00000 -0.00020 -0.00021 1.90990 A31 1.86145 0.00009 0.00000 -0.00119 -0.00117 1.86028 A32 1.98189 -0.00033 0.00000 -0.00131 -0.00124 1.98064 A33 1.86781 0.00044 0.00000 0.00398 0.00384 1.87165 A34 1.88338 0.00007 0.00000 -0.00111 -0.00114 1.88224 A35 1.90399 0.00014 0.00000 0.00057 0.00066 1.90465 A36 1.96181 -0.00036 0.00000 -0.00091 -0.00092 1.96089 A37 1.89965 0.00011 0.00000 0.00040 0.00037 1.90001 A38 1.99145 -0.00027 0.00000 -0.00029 -0.00026 1.99119 A39 1.83910 0.00025 0.00000 0.00064 0.00063 1.83974 A40 1.97040 -0.00007 0.00000 -0.00070 -0.00065 1.96975 A41 1.88400 0.00007 0.00000 -0.00106 -0.00110 1.88291 A42 1.87149 -0.00006 0.00000 0.00105 0.00104 1.87253 A43 1.83821 -0.00002 0.00000 0.00012 0.00012 1.83834 A44 2.30096 0.00002 0.00000 -0.00018 -0.00018 2.30078 A45 2.14396 0.00000 0.00000 0.00006 0.00006 2.14402 A46 1.84078 -0.00003 0.00000 -0.00004 -0.00005 1.84072 A47 2.29876 0.00002 0.00000 -0.00002 -0.00001 2.29875 A48 2.14361 0.00000 0.00000 0.00005 0.00006 2.14367 A49 1.93034 0.00003 0.00000 0.00000 0.00000 1.93034 D1 -1.11745 0.00050 0.00000 0.03445 0.03445 -1.08300 D2 3.04954 0.00019 0.00000 0.03287 0.03287 3.08242 D3 0.91463 0.00002 0.00000 0.03599 0.03599 0.95062 D4 0.99395 0.00024 0.00000 0.04464 0.04463 1.03857 D5 -1.12225 -0.00007 0.00000 0.04307 0.04305 -1.07920 D6 3.02602 -0.00025 0.00000 0.04619 0.04617 3.07219 D7 3.07725 0.00019 0.00000 0.04137 0.04140 3.11865 D8 0.96106 -0.00012 0.00000 0.03980 0.03982 1.00088 D9 -1.17385 -0.00030 0.00000 0.04291 0.04294 -1.13091 D10 0.24660 -0.00041 0.00000 -0.05248 -0.05250 0.19410 D11 2.34542 -0.00004 0.00000 -0.07046 -0.07050 2.27492 D12 -1.86461 -0.00033 0.00000 -0.07114 -0.07113 -1.93574 D13 -1.86242 -0.00026 0.00000 -0.06579 -0.06577 -1.92819 D14 0.23640 0.00011 0.00000 -0.08377 -0.08377 0.15263 D15 2.30955 -0.00018 0.00000 -0.08445 -0.08439 2.22516 D16 2.32787 0.00002 0.00000 -0.06431 -0.06435 2.26352 D17 -1.85649 0.00039 0.00000 -0.08229 -0.08235 -1.93884 D18 0.21667 0.00010 0.00000 -0.08297 -0.08298 0.13369 D19 1.00459 -0.00028 0.00000 0.00333 0.00319 1.00777 D20 -1.83793 -0.00146 0.00000 -0.00056 -0.00066 -1.83859 D21 -3.14071 -0.00023 0.00000 0.00498 0.00492 -3.13579 D22 0.29995 -0.00141 0.00000 0.00108 0.00107 0.30103 D23 -0.90107 -0.00101 0.00000 0.00431 0.00430 -0.89677 D24 2.53960 -0.00219 0.00000 0.00041 0.00045 2.54005 D25 -1.43381 0.00170 0.00000 0.00119 0.00133 -1.43248 D26 2.63132 0.00191 0.00000 0.00202 0.00210 2.63342 D27 0.58309 0.00196 0.00000 0.00048 0.00056 0.58365 D28 0.46679 0.00208 0.00000 0.00831 0.00832 0.47512 D29 -1.75126 0.00229 0.00000 0.00914 0.00909 -1.74217 D30 2.48370 0.00234 0.00000 0.00760 0.00755 2.49125 D31 2.70060 0.00151 0.00000 0.00601 0.00607 2.70668 D32 0.48255 0.00172 0.00000 0.00684 0.00684 0.48939 D33 -1.56568 0.00177 0.00000 0.00530 0.00530 -1.56038 D34 0.79651 -0.00014 0.00000 0.04219 0.04215 0.83866 D35 -1.31423 -0.00042 0.00000 0.05583 0.05580 -1.25842 D36 2.92799 -0.00043 0.00000 0.05743 0.05739 2.98538 D37 2.97487 -0.00004 0.00000 0.03522 0.03522 3.01009 D38 0.86414 -0.00033 0.00000 0.04886 0.04887 0.91301 D39 -1.17683 -0.00033 0.00000 0.05046 0.05046 -1.12637 D40 -1.12622 0.00021 0.00000 0.03930 0.03933 -1.08689 D41 3.04624 -0.00007 0.00000 0.05294 0.05298 3.09922 D42 1.00527 -0.00008 0.00000 0.05455 0.05457 1.05984 D43 -1.05454 0.00040 0.00000 -0.00620 -0.00604 -1.06058 D44 1.94884 0.00130 0.00000 -0.02244 -0.02233 1.92651 D45 3.09237 0.00023 0.00000 0.00338 0.00345 3.09582 D46 -0.18744 0.00113 0.00000 -0.01286 -0.01284 -0.20028 D47 0.95909 0.00053 0.00000 0.00577 0.00581 0.96490 D48 -2.32072 0.00143 0.00000 -0.01047 -0.01048 -2.33120 D49 2.68890 0.00143 0.00000 0.00252 0.00243 2.69133 D50 -1.52220 0.00138 0.00000 -0.00040 -0.00047 -1.52267 D51 0.65294 0.00102 0.00000 0.00050 0.00037 0.65331 D52 0.73620 0.00130 0.00000 0.00845 0.00845 0.74465 D53 2.80828 0.00125 0.00000 0.00553 0.00555 2.81383 D54 -1.29976 0.00088 0.00000 0.00642 0.00639 -1.29337 D55 -1.42571 0.00167 0.00000 0.00779 0.00777 -1.41794 D56 0.64637 0.00162 0.00000 0.00487 0.00488 0.65124 D57 2.82152 0.00125 0.00000 0.00576 0.00571 2.82722 D58 0.11609 -0.00036 0.00000 -0.01062 -0.01061 0.10549 D59 -2.92300 -0.00100 0.00000 0.00131 0.00134 -2.92166 D60 3.02256 0.00061 0.00000 -0.00799 -0.00800 3.01456 D61 -0.01653 -0.00002 0.00000 0.00394 0.00394 -0.01259 D62 2.88619 0.00106 0.00000 0.00101 0.00095 2.88714 D63 -0.24516 0.00098 0.00000 0.00162 0.00158 -0.24358 D64 0.02520 -0.00003 0.00000 -0.00297 -0.00297 0.02223 D65 -3.10615 -0.00011 0.00000 -0.00236 -0.00235 -3.10849 D66 -3.00666 -0.00081 0.00000 0.01232 0.01237 -2.99429 D67 0.12484 -0.00082 0.00000 0.01228 0.01232 0.13716 D68 0.00174 0.00007 0.00000 -0.00344 -0.00346 -0.00172 D69 3.13323 0.00007 0.00000 -0.00348 -0.00350 3.12973 D70 0.55357 -0.00178 0.00000 -0.01244 -0.01248 0.54109 D71 2.78358 -0.00210 0.00000 -0.01303 -0.01303 2.77056 D72 -1.43415 -0.00217 0.00000 -0.01285 -0.01284 -1.44699 D73 -1.45406 -0.00218 0.00000 -0.01343 -0.01346 -1.46752 D74 0.77595 -0.00250 0.00000 -0.01402 -0.01401 0.76194 D75 2.84140 -0.00257 0.00000 -0.01383 -0.01382 2.82758 D76 2.74089 -0.00212 0.00000 -0.01184 -0.01190 2.72899 D77 -1.31229 -0.00244 0.00000 -0.01243 -0.01245 -1.32473 D78 0.75316 -0.00251 0.00000 -0.01225 -0.01226 0.74091 D79 0.01482 -0.00009 0.00000 0.00149 0.00150 0.01633 D80 -3.11781 -0.00009 0.00000 0.00152 0.00154 -3.11627 D81 -0.02414 0.00008 0.00000 0.00073 0.00071 -0.02342 D82 3.10836 0.00015 0.00000 0.00018 0.00016 3.10851 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.121690 0.001800 NO RMS Displacement 0.023185 0.001200 NO Predicted change in Energy=-3.846252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036485 -0.145997 0.126955 2 6 0 0.044430 0.050758 1.674215 3 6 0 2.487146 0.070516 0.694023 4 6 0 1.415585 0.037434 -0.451873 5 1 0 -0.430662 -1.122737 -0.119789 6 1 0 -0.699046 0.602960 -0.288762 7 1 0 1.651576 -0.793333 -1.104179 8 1 0 1.488328 0.946238 -1.036848 9 6 0 0.953156 -1.058915 2.096656 10 6 0 2.155583 -1.099775 1.558237 11 1 0 3.486383 0.064180 0.286302 12 1 0 -0.911965 0.003290 2.171762 13 6 0 2.247859 1.287442 1.648346 14 1 0 2.669921 1.015626 2.607552 15 1 0 2.733391 2.196547 1.317998 16 6 0 0.726576 1.457715 1.797144 17 1 0 0.450360 2.005781 2.687323 18 1 0 0.370448 2.025771 0.945720 19 6 0 2.785336 -2.410010 1.855722 20 6 0 0.681831 -2.347490 2.780654 21 8 0 1.840858 -3.110965 2.610981 22 8 0 3.841505 -2.867015 1.559632 23 8 0 -0.274229 -2.748268 3.361784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561817 0.000000 3 C 2.595603 2.632115 0.000000 4 C 1.573911 2.529920 1.569209 0.000000 5 H 1.081795 2.195736 3.255725 2.205653 0.000000 6 H 1.082934 2.170476 3.376564 2.195015 1.754598 7 H 2.187301 3.318868 2.162855 1.082298 2.326639 8 H 2.207367 3.199467 2.181844 1.083241 2.967184 9 C 2.385902 1.495197 2.365611 2.812619 2.613744 10 C 2.786291 2.407103 1.492105 2.425157 3.083012 11 H 3.532728 3.711270 1.079237 2.198596 4.113019 12 H 2.229347 1.079119 3.707045 3.507437 2.598229 13 C 3.096386 2.526887 1.564896 2.581883 4.013694 14 H 3.850632 2.948778 2.142016 3.448232 4.650227 15 H 3.818155 3.458585 2.229348 3.087203 4.805842 16 C 2.437967 1.568426 2.498160 2.747728 3.416513 17 H 3.379741 2.239036 3.444850 3.828916 4.294613 18 H 2.356385 2.130180 2.892540 2.645574 3.419092 19 C 4.009621 3.687939 2.755262 3.631969 3.987776 20 C 3.522026 2.716999 3.668780 4.083564 3.339196 21 O 4.299516 3.755154 3.770177 4.412976 4.070621 22 O 4.949273 4.790022 3.348530 4.285682 4.910638 23 O 4.158420 3.283897 4.763159 5.015934 3.845539 6 7 8 9 10 6 H 0.000000 7 H 2.853063 0.000000 8 H 2.337109 1.748511 0.000000 9 C 3.343924 3.286894 3.758443 0.000000 10 C 3.802581 2.726974 3.371330 1.318102 0.000000 11 H 4.258968 2.456681 2.553620 3.309979 2.177990 12 H 2.541480 4.235344 4.116520 2.147695 3.317079 13 C 3.592375 3.501653 2.811330 2.717099 2.390698 14 H 4.461936 4.252800 3.831793 2.740806 2.416718 15 H 4.111305 3.997080 2.942577 3.791250 3.355192 16 C 2.667210 3.786887 2.978823 2.544498 2.939369 17 H 3.485129 4.863481 4.008673 3.161337 3.718480 18 H 2.166139 3.713587 2.519053 3.343574 3.651153 19 C 5.081115 3.558099 4.616665 2.289190 1.483848 20 C 4.475857 4.295083 5.106115 1.483879 2.285398 21 O 5.352837 4.382882 5.467342 2.294222 2.291770 22 O 6.006155 4.023907 5.178808 3.449663 2.442432 23 O 4.973700 5.241691 6.008656 2.441503 3.445911 11 12 13 14 15 11 H 0.000000 12 H 4.785826 0.000000 13 C 2.210311 3.450724 0.000000 14 H 2.638193 3.747619 1.082635 0.000000 15 H 2.485635 4.339114 1.082286 1.749730 0.000000 16 C 3.441093 2.222725 1.537997 2.151464 2.191520 17 H 4.330376 2.476227 2.196927 2.431712 2.669021 18 H 3.740551 2.690389 2.136231 3.011587 2.398178 19 C 3.012667 4.426503 3.742064 3.509067 4.638126 20 C 4.461330 2.904668 4.116710 3.910629 5.195819 21 O 4.265377 4.179657 4.520875 4.209052 5.535170 22 O 3.215492 5.586486 4.450516 4.188752 5.189023 23 O 5.613436 3.064952 5.058039 4.837746 6.137918 16 17 18 19 20 16 C 0.000000 17 H 1.081245 0.000000 18 H 1.083714 1.743549 0.000000 19 C 4.381920 5.063881 5.131856 0.000000 20 C 3.930506 4.360420 4.752826 2.298727 0.000000 21 O 4.772504 5.302868 5.596540 1.397782 1.398223 22 O 5.335024 6.042822 6.030297 1.188282 3.427002 23 O 4.597826 4.856018 5.389288 3.426891 1.188438 21 22 23 21 O 0.000000 22 O 2.273199 0.000000 23 O 2.273510 4.494566 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 -1.572982 0.771855 1.372958 2 6 0 -1.114061 1.290739 -0.026836 3 6 0 -1.066929 -1.340873 -0.047410 4 6 0 -1.697388 -0.794473 1.281644 5 1 0 -0.869835 1.059740 2.143014 6 1 0 -2.535427 1.207292 1.611370 7 1 0 -1.169621 -1.247282 2.110978 8 1 0 -2.733233 -1.105720 1.341322 9 6 0 0.220690 0.638135 -0.194647 10 6 0 0.266840 -0.677851 -0.135957 11 1 0 -1.037428 -2.419701 -0.043840 12 1 0 -1.051279 2.365824 -0.095740 13 6 0 -1.820552 -0.776170 -1.297235 14 1 0 -1.113213 -0.789547 -2.116741 15 1 0 -2.677248 -1.369784 -1.588847 16 6 0 -2.198684 0.680820 -0.981589 17 1 0 -2.385119 1.268264 -1.869982 18 1 0 -3.116125 0.669052 -0.404875 19 6 0 1.679086 -1.117398 -0.016947 20 6 0 1.599585 1.178395 -0.101561 21 8 0 2.433436 0.059355 -0.015131 22 8 0 2.168153 -2.196558 0.073831 23 8 0 2.012774 2.292552 -0.083847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846724 0.8007593 0.6120885 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8138429402 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701108057 A.U. after 12 cycles Convg = 0.8701D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002541939 0.001155666 -0.001526300 2 6 0.000573850 0.000781795 0.000609498 3 6 0.001749330 0.000508943 0.002278205 4 6 -0.000385661 -0.000815931 -0.000726032 5 1 0.000641405 -0.000244877 0.000312252 6 1 -0.000452902 -0.000951588 -0.000662312 7 1 0.000100179 0.000976267 -0.001254370 8 1 -0.000630777 0.000242176 0.000892260 9 6 -0.001717019 -0.002463967 -0.002607339 10 6 -0.004524320 -0.001712996 -0.004126786 11 1 0.000518191 -0.002437121 0.001237083 12 1 -0.001590558 0.000723578 -0.002981938 13 6 0.001216073 -0.002254888 0.001513860 14 1 0.002419224 0.004376859 0.000189366 15 1 -0.002388663 -0.000455647 -0.004792864 16 6 -0.000904133 0.000126752 -0.001386973 17 1 0.002157020 -0.004479771 0.003459081 18 1 -0.001674566 0.003966682 0.003973609 19 6 0.001788073 0.001530239 0.002695050 20 6 0.000675409 0.001554777 0.003197460 21 8 0.000200953 0.000223295 0.000437368 22 8 -0.000169335 -0.000175528 -0.000349872 23 8 -0.000143712 -0.000174716 -0.000380303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792864 RMS 0.001964350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002503676 RMS 0.000907816 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- 0.00450 0.00528 0.00660 0.01513 0.01519 Eigenvalues --- 0.02190 0.02358 0.02418 0.03137 0.03281 Eigenvalues --- 0.04613 0.04661 0.04691 0.04780 0.04945 Eigenvalues --- 0.05010 0.05029 0.05674 0.05835 0.06956 Eigenvalues --- 0.07766 0.07771 0.08279 0.08288 0.09006 Eigenvalues --- 0.09044 0.09443 0.09749 0.11123 0.11196 Eigenvalues --- 0.11569 0.12386 0.14495 0.15295 0.21478 Eigenvalues --- 0.22124 0.23105 0.23465 0.23951 0.25060 Eigenvalues --- 0.25597 0.26361 0.27531 0.27910 0.28837 Eigenvalues --- 0.29937 0.33842 0.35210 0.36264 0.36807 Eigenvalues --- 0.36968 0.37121 0.37373 0.37676 0.37789 Eigenvalues --- 0.37829 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59557 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00593 -0.00558 0.00019 0.00069 0.00318 R6 R7 R8 R9 R10 1 -0.00071 0.00198 0.00358 -0.00162 -0.00073 R11 R12 R13 R14 R15 1 0.00957 -0.00129 0.00043 0.00083 -0.00014 R16 R17 R18 R19 R20 1 -0.00079 -0.00070 -0.00019 -0.00147 -0.00025 R21 R22 R23 R24 R25 1 0.00005 0.00048 0.00002 -0.00039 0.00010 A1 A2 A3 A4 A5 1 -0.01216 -0.02278 0.03195 -0.00789 0.00691 A6 A7 A8 A9 A10 1 0.00488 -0.03122 0.00864 0.01019 0.00567 A11 A12 A13 A14 A15 1 0.00559 -0.00083 0.03095 0.00422 -0.04061 A16 A17 A18 A19 A20 1 -0.00071 -0.00740 0.01184 -0.00506 0.01666 A21 A22 A23 A24 A25 1 -0.01590 0.03798 -0.03330 0.00145 -0.00570 A26 A27 A28 A29 A30 1 -0.00137 -0.00098 0.00401 -0.00165 0.00061 A31 A32 A33 A34 A35 1 0.00230 0.00803 -0.01689 0.00292 -0.00316 A36 A37 A38 A39 A40 1 0.00636 -0.00456 0.00508 -0.00430 0.00656 A41 A42 A43 A44 A45 1 0.00027 -0.00399 -0.00019 0.00040 -0.00022 A46 A47 A48 A49 D1 1 0.00058 -0.00041 -0.00016 -0.00020 -0.11794 D2 D3 D4 D5 D6 1 -0.10897 -0.11932 -0.14935 -0.14038 -0.15073 D7 D8 D9 D10 D11 1 -0.13700 -0.12803 -0.13838 0.17520 0.22995 D12 D13 D14 D15 D16 1 0.23250 0.21587 0.27062 0.27317 0.21033 D17 D18 D19 D20 D21 1 0.26508 0.26763 -0.00599 0.03239 -0.01214 D22 D23 D24 D25 D26 1 0.02624 -0.00382 0.03457 -0.02620 -0.03512 D27 D28 D29 D30 D31 1 -0.03022 -0.05462 -0.06354 -0.05864 -0.04276 D32 D33 D34 D35 D36 1 -0.05168 -0.04678 -0.13434 -0.17608 -0.18097 D37 D38 D39 D40 D41 1 -0.11287 -0.15461 -0.15950 -0.12431 -0.16605 D42 D43 D44 D45 D46 1 -0.17094 0.01276 0.04132 -0.01402 0.01454 D47 D48 D49 D50 D51 1 -0.02316 0.00540 -0.03326 -0.02353 -0.02247 D52 D53 D54 D55 D56 1 -0.04878 -0.03905 -0.03799 -0.04965 -0.03992 D57 D58 D59 D60 D61 1 -0.03887 0.03891 0.01805 0.00881 -0.01205 D62 D63 D64 D65 D66 1 -0.02616 -0.02689 0.01043 0.00970 -0.01856 D67 D68 D69 D70 D71 1 -0.01947 0.00921 0.00830 0.06828 0.07635 D72 D73 D74 D75 D76 1 0.07549 0.07611 0.08417 0.08331 0.07055 D77 D78 D79 D80 D81 1 0.07861 0.07775 -0.00235 -0.00155 -0.00442 D82 1 -0.00378 RFO step: Lambda0=4.936847567D-03 Lambda=-8.39817875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.02306785 RMS(Int)= 0.00047669 Iteration 2 RMS(Cart)= 0.00054040 RMS(Int)= 0.00007578 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95141 0.00162 0.00000 0.00178 0.00180 2.95321 R2 2.97426 -0.00075 0.00000 -0.00283 -0.00279 2.97147 R3 2.04430 -0.00008 0.00000 0.00007 0.00007 2.04437 R4 2.04645 -0.00013 0.00000 0.00019 0.00019 2.04664 R5 2.82551 0.00013 0.00000 0.00040 0.00040 2.82592 R6 2.03924 0.00000 0.00000 -0.00017 -0.00017 2.03907 R7 2.96390 0.00030 0.00000 -0.00008 -0.00011 2.96378 R8 2.96537 0.00111 0.00000 0.00031 0.00032 2.96569 R9 2.81967 0.00001 0.00000 -0.00055 -0.00056 2.81911 R10 2.03946 0.00003 0.00000 -0.00017 -0.00017 2.03929 R11 2.95723 0.00042 0.00000 0.00214 0.00214 2.95937 R12 2.04525 0.00003 0.00000 -0.00042 -0.00042 2.04483 R13 2.04703 -0.00032 0.00000 0.00013 0.00013 2.04716 R14 2.49085 0.00005 0.00000 0.00006 0.00005 2.49090 R15 2.80413 -0.00001 0.00000 -0.00007 -0.00007 2.80405 R16 2.80407 -0.00006 0.00000 -0.00025 -0.00025 2.80381 R17 2.04588 0.00001 0.00000 -0.00020 -0.00020 2.04568 R18 2.04522 0.00001 0.00000 0.00002 0.00002 2.04524 R19 2.90639 0.00060 0.00000 0.00124 0.00121 2.90761 R20 2.04326 0.00003 0.00000 -0.00004 -0.00004 2.04322 R21 2.04792 -0.00049 0.00000 0.00002 0.00002 2.04794 R22 2.64142 0.00000 0.00000 0.00021 0.00022 2.64164 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24553 R24 2.64226 0.00000 0.00000 -0.00006 -0.00005 2.64220 R25 2.24582 -0.00001 0.00000 0.00002 0.00002 2.24584 A1 1.87744 0.00026 0.00000 -0.00244 -0.00288 1.87456 A2 1.93755 -0.00014 0.00000 -0.00796 -0.00787 1.92968 A3 1.90167 0.00028 0.00000 0.00992 0.01006 1.91173 A4 1.93640 -0.00034 0.00000 -0.00293 -0.00285 1.93354 A5 1.92056 0.00005 0.00000 0.00246 0.00257 1.92313 A6 1.89014 -0.00009 0.00000 0.00125 0.00120 1.89135 A7 1.79045 0.00019 0.00000 -0.00772 -0.00781 1.78264 A8 1.98812 -0.00015 0.00000 0.00131 0.00144 1.98955 A9 1.78563 0.00086 0.00000 0.00519 0.00508 1.79071 A10 1.95598 0.00022 0.00000 0.00250 0.00249 1.95847 A11 1.95981 -0.00083 0.00000 -0.00068 -0.00059 1.95922 A12 1.97011 -0.00023 0.00000 -0.00098 -0.00100 1.96911 A13 1.82830 0.00032 0.00000 0.01149 0.01137 1.83967 A14 1.93505 0.00002 0.00000 0.00188 0.00198 1.93703 A15 1.93617 0.00019 0.00000 -0.01420 -0.01428 1.92189 A16 2.00418 -0.00006 0.00000 -0.00134 -0.00137 2.00281 A17 1.79541 -0.00058 0.00000 -0.00175 -0.00162 1.79379 A18 1.95684 0.00010 0.00000 0.00342 0.00339 1.96023 A19 1.94325 -0.00002 0.00000 -0.00201 -0.00252 1.94074 A20 1.91066 0.00014 0.00000 0.00556 0.00565 1.91631 A21 1.93728 -0.00033 0.00000 -0.00524 -0.00519 1.93209 A22 1.88326 0.00031 0.00000 0.01283 0.01296 1.89622 A23 1.90795 0.00007 0.00000 -0.01087 -0.01079 1.89716 A24 1.87955 -0.00016 0.00000 0.00036 0.00034 1.87989 A25 2.05107 -0.00005 0.00000 -0.00245 -0.00253 2.04854 A26 2.29639 0.00031 0.00000 0.00183 0.00188 2.29827 A27 1.90517 -0.00002 0.00000 -0.00013 -0.00011 1.90505 A28 1.99872 0.00033 0.00000 0.00243 0.00233 2.00105 A29 2.36651 -0.00025 0.00000 -0.00094 -0.00092 2.36559 A30 1.90990 0.00002 0.00000 0.00017 0.00016 1.91005 A31 1.86028 0.00007 0.00000 0.00179 0.00180 1.86208 A32 1.98064 -0.00031 0.00000 0.00039 0.00046 1.98110 A33 1.87165 0.00043 0.00000 -0.00342 -0.00355 1.86810 A34 1.88224 0.00008 0.00000 0.00120 0.00118 1.88342 A35 1.90465 0.00013 0.00000 -0.00032 -0.00023 1.90443 A36 1.96089 -0.00037 0.00000 0.00042 0.00041 1.96130 A37 1.90001 0.00009 0.00000 0.00005 0.00003 1.90004 A38 1.99119 -0.00026 0.00000 -0.00033 -0.00030 1.99089 A39 1.83974 0.00026 0.00000 -0.00034 -0.00036 1.83938 A40 1.96975 -0.00003 0.00000 0.00007 0.00011 1.96986 A41 1.88291 0.00006 0.00000 0.00151 0.00147 1.88438 A42 1.87253 -0.00008 0.00000 -0.00088 -0.00088 1.87165 A43 1.83834 -0.00002 0.00000 -0.00011 -0.00011 1.83822 A44 2.30078 0.00002 0.00000 0.00017 0.00017 2.30095 A45 2.14402 0.00000 0.00000 -0.00005 -0.00005 2.14397 A46 1.84072 -0.00002 0.00000 0.00002 0.00001 1.84074 A47 2.29875 0.00002 0.00000 0.00001 0.00002 2.29876 A48 2.14367 0.00000 0.00000 -0.00003 -0.00002 2.14364 A49 1.93034 0.00003 0.00000 0.00001 0.00001 1.93035 D1 -1.08300 0.00038 0.00000 -0.03445 -0.03444 -1.11743 D2 3.08242 0.00006 0.00000 -0.03312 -0.03312 3.04930 D3 0.95062 -0.00014 0.00000 -0.03606 -0.03605 0.91457 D4 1.03857 0.00003 0.00000 -0.04446 -0.04448 0.99409 D5 -1.07920 -0.00028 0.00000 -0.04314 -0.04316 -1.12236 D6 3.07219 -0.00049 0.00000 -0.04608 -0.04610 3.02609 D7 3.11865 0.00001 0.00000 -0.04150 -0.04147 3.07718 D8 1.00088 -0.00030 0.00000 -0.04018 -0.04016 0.96073 D9 -1.13091 -0.00051 0.00000 -0.04312 -0.04309 -1.17400 D10 0.19410 -0.00019 0.00000 0.05259 0.05256 0.24666 D11 2.27492 0.00028 0.00000 0.07085 0.07081 2.34572 D12 -1.93574 -0.00003 0.00000 0.07158 0.07160 -1.86414 D13 -1.92819 0.00004 0.00000 0.06574 0.06576 -1.86243 D14 0.15263 0.00051 0.00000 0.08400 0.08400 0.23664 D15 2.22516 0.00019 0.00000 0.08473 0.08479 2.30996 D16 2.26352 0.00033 0.00000 0.06446 0.06442 2.32794 D17 -1.93884 0.00080 0.00000 0.08272 0.08266 -1.85618 D18 0.13369 0.00049 0.00000 0.08346 0.08345 0.21714 D19 1.00777 -0.00031 0.00000 -0.00322 -0.00337 1.00441 D20 -1.83859 -0.00146 0.00000 0.00048 0.00038 -1.83821 D21 -3.13579 -0.00026 0.00000 -0.00515 -0.00521 -3.14100 D22 0.30103 -0.00141 0.00000 -0.00145 -0.00146 0.29956 D23 -0.89677 -0.00108 0.00000 -0.00496 -0.00497 -0.90174 D24 2.54005 -0.00223 0.00000 -0.00126 -0.00122 2.53882 D25 -1.43248 0.00175 0.00000 0.00023 0.00038 -1.43210 D26 2.63342 0.00192 0.00000 0.00035 0.00043 2.63386 D27 0.58365 0.00200 0.00000 0.00183 0.00191 0.58556 D28 0.47512 0.00210 0.00000 -0.00620 -0.00619 0.46893 D29 -1.74217 0.00227 0.00000 -0.00608 -0.00613 -1.74830 D30 2.49125 0.00234 0.00000 -0.00461 -0.00466 2.48659 D31 2.70668 0.00151 0.00000 -0.00417 -0.00411 2.70257 D32 0.48939 0.00168 0.00000 -0.00405 -0.00405 0.48535 D33 -1.56038 0.00175 0.00000 -0.00258 -0.00257 -1.56295 D34 0.83866 -0.00033 0.00000 -0.04247 -0.04250 0.79615 D35 -1.25842 -0.00070 0.00000 -0.05630 -0.05633 -1.31475 D36 2.98538 -0.00071 0.00000 -0.05800 -0.05804 2.92734 D37 3.01009 -0.00019 0.00000 -0.03562 -0.03562 2.97447 D38 0.91301 -0.00056 0.00000 -0.04946 -0.04944 0.86357 D39 -1.12637 -0.00057 0.00000 -0.05115 -0.05115 -1.17752 D40 -1.08689 0.00009 0.00000 -0.04026 -0.04023 -1.12711 D41 3.09922 -0.00027 0.00000 -0.05409 -0.05405 3.04517 D42 1.05984 -0.00029 0.00000 -0.05579 -0.05576 1.00408 D43 -1.06058 0.00044 0.00000 0.00621 0.00636 -1.05421 D44 1.92651 0.00140 0.00000 0.02211 0.02222 1.94873 D45 3.09582 0.00022 0.00000 -0.00349 -0.00342 3.09240 D46 -0.20028 0.00119 0.00000 0.01241 0.01244 -0.18784 D47 0.96490 0.00054 0.00000 -0.00576 -0.00572 0.95918 D48 -2.33120 0.00150 0.00000 0.01014 0.01013 -2.32107 D49 2.69133 0.00139 0.00000 0.00079 0.00069 2.69202 D50 -1.52267 0.00135 0.00000 0.00367 0.00360 -1.51907 D51 0.65331 0.00099 0.00000 0.00194 0.00180 0.65511 D52 0.74465 0.00124 0.00000 -0.00582 -0.00581 0.73883 D53 2.81383 0.00121 0.00000 -0.00294 -0.00291 2.81092 D54 -1.29337 0.00085 0.00000 -0.00467 -0.00471 -1.29808 D55 -1.41794 0.00164 0.00000 -0.00495 -0.00496 -1.42290 D56 0.65124 0.00160 0.00000 -0.00207 -0.00206 0.64918 D57 2.82722 0.00124 0.00000 -0.00380 -0.00386 2.82337 D58 0.10549 -0.00034 0.00000 0.01040 0.01041 0.11590 D59 -2.92166 -0.00102 0.00000 -0.00122 -0.00119 -2.92286 D60 3.01456 0.00063 0.00000 0.00791 0.00790 3.02247 D61 -0.01259 -0.00005 0.00000 -0.00371 -0.00370 -0.01629 D62 2.88714 0.00106 0.00000 -0.00102 -0.00108 2.88606 D63 -0.24358 0.00097 0.00000 -0.00160 -0.00164 -0.24523 D64 0.02223 -0.00001 0.00000 0.00279 0.00279 0.02502 D65 -3.10849 -0.00010 0.00000 0.00220 0.00222 -3.10627 D66 -2.99429 -0.00086 0.00000 -0.01223 -0.01218 -3.00647 D67 0.13716 -0.00087 0.00000 -0.01218 -0.01214 0.12502 D68 -0.00172 0.00009 0.00000 0.00326 0.00324 0.00152 D69 3.12973 0.00008 0.00000 0.00331 0.00329 3.13302 D70 0.54109 -0.00175 0.00000 0.01013 0.01009 0.55118 D71 2.77056 -0.00205 0.00000 0.00979 0.00980 2.78035 D72 -1.44699 -0.00213 0.00000 0.00973 0.00973 -1.43726 D73 -1.46752 -0.00213 0.00000 0.01000 0.00996 -1.45756 D74 0.76194 -0.00243 0.00000 0.00966 0.00967 0.77161 D75 2.82758 -0.00250 0.00000 0.00959 0.00960 2.83719 D76 2.72899 -0.00208 0.00000 0.00844 0.00838 2.73737 D77 -1.32473 -0.00238 0.00000 0.00810 0.00808 -1.31665 D78 0.74091 -0.00246 0.00000 0.00803 0.00802 0.74893 D79 0.01633 -0.00010 0.00000 -0.00142 -0.00141 0.01492 D80 -3.11627 -0.00009 0.00000 -0.00147 -0.00145 -3.11772 D81 -0.02342 0.00007 0.00000 -0.00066 -0.00067 -0.02410 D82 3.10851 0.00015 0.00000 -0.00014 -0.00017 3.10835 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.122465 0.001800 NO RMS Displacement 0.023076 0.001200 NO Predicted change in Energy=-9.486020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032926 -0.162906 0.126452 2 6 0 0.044521 0.052536 1.672363 3 6 0 2.487189 0.062657 0.690456 4 6 0 1.411807 0.060786 -0.452562 5 1 0 -0.387637 -1.159296 -0.101031 6 1 0 -0.723136 0.551747 -0.304650 7 1 0 1.652343 -0.728528 -1.152574 8 1 0 1.469361 1.002399 -0.985117 9 6 0 0.950355 -1.057952 2.099604 10 6 0 2.149425 -1.105782 1.554261 11 1 0 3.485774 0.048599 0.281574 12 1 0 -0.912368 0.012538 2.169422 13 6 0 2.253713 1.279940 1.647619 14 1 0 2.668526 1.003797 2.608630 15 1 0 2.745904 2.186741 1.320778 16 6 0 0.731818 1.457538 1.787989 17 1 0 0.453520 2.013100 2.672830 18 1 0 0.380579 2.020874 0.931402 19 6 0 2.778377 -2.414697 1.858515 20 6 0 0.678600 -2.342250 2.791351 21 8 0 1.835277 -3.109215 2.621615 22 8 0 3.832950 -2.875245 1.562213 23 8 0 -0.276089 -2.737631 3.378420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562772 0.000000 3 C 2.592288 2.632655 0.000000 4 C 1.572434 2.526825 1.569376 0.000000 5 H 1.081832 2.190941 3.222459 2.202310 0.000000 6 H 1.083035 2.178781 3.396414 2.195655 1.755473 7 H 2.189970 3.342966 2.172486 1.082077 2.335128 8 H 2.202360 3.161425 2.174082 1.083311 2.983785 9 C 2.379345 1.495411 2.367134 2.824547 2.577458 10 C 2.773142 2.405467 1.491808 2.435632 3.029776 11 H 3.528463 3.711675 1.079145 2.200101 4.075378 12 H 2.231127 1.079029 3.707673 3.504129 2.608351 13 C 3.102333 2.527382 1.566031 2.570195 3.998046 14 H 3.849708 2.943960 2.144299 3.440859 4.621836 15 H 3.830033 3.460624 2.230689 3.073148 4.799644 16 C 2.443640 1.568367 2.496317 2.726421 3.416050 17 H 3.384623 2.238755 3.445264 3.807613 4.297202 18 H 2.363859 2.129862 2.886256 2.611653 3.430679 19 C 3.996752 3.687256 2.754348 3.651932 3.929312 20 C 3.515324 2.718307 3.669922 4.103066 3.301835 21 O 4.289145 3.755604 3.770296 4.436080 4.019494 22 O 4.935908 4.789178 3.346984 4.305988 4.850177 23 O 4.154953 3.286100 4.764710 5.035529 3.822324 6 7 8 9 10 6 H 0.000000 7 H 2.828600 0.000000 8 H 2.339480 1.748609 0.000000 9 C 3.342475 3.343347 3.745654 0.000000 10 C 3.801915 2.777835 3.369771 1.318126 0.000000 11 H 4.279222 2.454012 2.565183 3.310293 2.176730 12 H 2.539210 4.261758 4.074749 2.149549 3.317174 13 C 3.633627 3.498095 2.761075 2.714548 2.389824 14 H 4.493876 4.263828 3.788538 2.731672 2.414846 15 H 4.165269 3.976448 2.889530 3.789275 3.354253 16 C 2.704900 3.777983 2.905381 2.544121 2.938511 17 H 3.519299 4.856687 3.928617 3.163352 3.722192 18 H 2.214576 3.676894 2.428124 3.341932 3.645922 19 C 5.073426 3.630120 4.634254 2.289224 1.483714 20 C 4.463777 4.371134 5.106241 1.483842 2.285295 21 O 5.339583 4.466054 5.481586 2.294180 2.291654 22 O 5.998947 4.090661 5.206877 3.449739 2.442400 23 O 4.958312 5.318388 6.006237 2.441486 3.445810 11 12 13 14 15 11 H 0.000000 12 H 4.786327 0.000000 13 C 2.213652 3.450022 0.000000 14 H 2.644898 3.741430 1.082528 0.000000 15 H 2.489780 4.339391 1.082297 1.750402 0.000000 16 C 3.440737 2.221905 1.538638 2.151784 2.192389 17 H 4.332659 2.474130 2.197561 2.434967 2.667062 18 H 3.735557 2.690319 2.137891 3.013676 2.402892 19 C 3.009149 4.428287 3.737659 3.501548 4.632866 20 C 4.460422 2.909124 4.112100 3.897336 5.191156 21 O 4.262830 4.183225 4.515356 4.196587 5.528885 22 O 3.210830 5.588026 4.445992 4.183041 5.183017 23 O 5.612944 3.070823 5.053360 4.823030 6.133170 16 17 18 19 20 16 C 0.000000 17 H 1.081223 0.000000 18 H 1.083723 1.742972 0.000000 19 C 4.380363 5.066898 5.126720 0.000000 20 C 3.930389 4.362773 4.752376 2.298803 0.000000 21 O 4.771560 5.305656 5.593816 1.397896 1.398194 22 O 5.333011 6.045654 6.024016 1.188286 3.427066 23 O 4.598346 4.857945 5.390962 3.426975 1.188447 21 22 23 21 O 0.000000 22 O 2.273273 0.000000 23 O 2.273477 4.494635 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 -1.557743 0.770909 1.378584 2 6 0 -1.109285 1.294444 -0.023932 3 6 0 -1.070064 -1.337807 -0.048106 4 6 0 -1.728798 -0.788134 1.265998 5 1 0 -0.822625 1.023087 2.131158 6 1 0 -2.498850 1.231302 1.653033 7 1 0 -1.261989 -1.270276 2.114832 8 1 0 -2.777573 -1.059473 1.268547 9 6 0 0.224161 0.638913 -0.192618 10 6 0 0.264996 -0.677022 -0.128543 11 1 0 -1.040766 -2.416546 -0.043709 12 1 0 -1.046774 2.369538 -0.091526 13 6 0 -1.814497 -0.768348 -1.302692 14 1 0 -1.101440 -0.775634 -2.117163 15 1 0 -2.669155 -1.360473 -1.603217 16 6 0 -2.194886 0.686974 -0.979038 17 1 0 -2.384280 1.278469 -1.864084 18 1 0 -3.111134 0.672252 -0.400481 19 6 0 1.675604 -1.122192 -0.012699 20 6 0 1.605235 1.173816 -0.101528 21 8 0 2.434709 0.051636 -0.014160 22 8 0 2.160654 -2.203175 0.077992 23 8 0 2.022918 2.286343 -0.086325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2863525 0.8003154 0.6118108 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9004672957 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701205545 A.U. after 12 cycles Convg = 0.8298D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002529654 0.000736259 -0.001322199 2 6 0.000708879 0.000650251 0.000560739 3 6 0.001522732 0.000686289 0.002224627 4 6 -0.000276000 -0.000358638 -0.000684120 5 1 0.000090566 0.000088288 -0.000169230 6 1 -0.000080229 -0.000399592 -0.000235098 7 1 0.000105816 0.000475685 -0.000541149 8 1 -0.000510740 -0.000209639 0.000168511 9 6 -0.001636226 -0.002395699 -0.002718001 10 6 -0.004162724 -0.001725254 -0.004010415 11 1 0.000514740 -0.002095751 0.001261103 12 1 -0.001556052 0.000426602 -0.002953146 13 6 0.001001531 -0.002463945 0.001627930 14 1 0.002475379 0.004413806 0.000215456 15 1 -0.002380823 -0.000446133 -0.004849226 16 6 -0.001077562 0.000191287 -0.001477280 17 1 0.002129367 -0.004515553 0.003535716 18 1 -0.001658512 0.004044935 0.003911013 19 6 0.001683721 0.001457567 0.002565306 20 6 0.000686063 0.001564055 0.003174434 21 8 0.000197520 0.000218484 0.000421864 22 8 -0.000161894 -0.000168137 -0.000330620 23 8 -0.000145206 -0.000175169 -0.000376214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849226 RMS 0.001920019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002532789 RMS 0.000894027 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- 0.00449 0.00523 0.00643 0.01513 0.01519 Eigenvalues --- 0.02189 0.02357 0.02419 0.03138 0.03279 Eigenvalues --- 0.04612 0.04661 0.04691 0.04782 0.04936 Eigenvalues --- 0.05009 0.05030 0.05673 0.05835 0.06956 Eigenvalues --- 0.07765 0.07770 0.08279 0.08288 0.09004 Eigenvalues --- 0.09039 0.09443 0.09748 0.11131 0.11194 Eigenvalues --- 0.11570 0.12390 0.14507 0.15314 0.21483 Eigenvalues --- 0.22116 0.23105 0.23440 0.23935 0.24970 Eigenvalues --- 0.25595 0.26349 0.27517 0.27866 0.28766 Eigenvalues --- 0.29933 0.33830 0.35205 0.36272 0.36806 Eigenvalues --- 0.36968 0.37121 0.37372 0.37674 0.37789 Eigenvalues --- 0.37827 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59525 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00608 -0.00538 0.00020 0.00072 0.00309 R6 R7 R8 R9 R10 1 -0.00071 0.00147 0.00400 -0.00148 -0.00070 R11 R12 R13 R14 R15 1 0.00923 -0.00129 0.00044 0.00094 -0.00015 R16 R17 R18 R19 R20 1 -0.00068 -0.00079 -0.00018 -0.00185 -0.00022 R21 R22 R23 R24 R25 1 0.00020 0.00049 0.00002 -0.00043 0.00011 A1 A2 A3 A4 A5 1 -0.01536 -0.02166 0.03259 -0.00696 0.00747 A6 A7 A8 A9 A10 1 0.00442 -0.03231 0.00950 0.00900 0.00568 A11 A12 A13 A14 A15 1 0.00748 -0.00143 0.02946 0.00494 -0.04096 A16 A17 A18 A19 A20 1 -0.00109 -0.00565 0.01138 -0.00862 0.01750 A21 A22 A23 A24 A25 1 -0.01546 0.03884 -0.03276 0.00143 -0.00645 A26 A27 A28 A29 A30 1 -0.00326 -0.00098 0.00298 -0.00198 0.00048 A31 A32 A33 A34 A35 1 0.00302 0.00796 -0.01814 0.00269 -0.00213 A36 A37 A38 A39 A40 1 0.00623 -0.00528 0.00545 -0.00435 0.00669 A41 A42 A43 A44 A45 1 0.00085 -0.00428 -0.00012 0.00032 -0.00021 A46 A47 A48 A49 D1 1 0.00064 -0.00054 -0.00009 -0.00027 -0.11855 D2 D3 D4 D5 D6 1 -0.10935 -0.11880 -0.14945 -0.14025 -0.14971 D7 D8 D9 D10 D11 1 -0.13686 -0.12766 -0.13711 0.17485 0.22941 D12 D13 D14 D15 D16 1 0.23263 0.21511 0.26967 0.27289 0.20922 D17 D18 D19 D20 D21 1 0.26378 0.26700 -0.00635 0.04387 -0.01212 D22 D23 D24 D25 D26 1 0.03810 -0.00298 0.04724 -0.02667 -0.03547 D27 D28 D29 D30 D31 1 -0.03039 -0.05624 -0.06504 -0.05996 -0.04325 D32 D33 D34 D35 D36 1 -0.05205 -0.04697 -0.13359 -0.17535 -0.18042 D37 D38 D39 D40 D41 1 -0.11256 -0.15431 -0.15938 -0.12405 -0.16580 D42 D43 D44 D45 D46 1 -0.17087 0.01260 0.02841 -0.01421 0.00160 D47 D48 D49 D50 D51 1 -0.02376 -0.00795 -0.03388 -0.02395 -0.02403 D52 D53 D54 D55 D56 1 -0.04852 -0.03859 -0.03867 -0.04978 -0.03985 D57 D58 D59 D60 D61 1 -0.03993 0.03937 0.02791 -0.00026 -0.01172 D62 D63 D64 D65 D66 1 -0.03690 -0.03678 0.01092 0.01103 -0.00719 D67 D68 D69 D70 D71 1 -0.00859 0.00819 0.00680 0.06929 0.07737 D72 D73 D74 D75 D76 1 0.07662 0.07636 0.08445 0.08370 0.07048 D77 D78 D79 D80 D81 1 0.07857 0.07782 -0.00102 0.00022 -0.00558 D82 1 -0.00569 RFO step: Lambda0=5.978116697D-03 Lambda=-7.99342988D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.02275915 RMS(Int)= 0.00047796 Iteration 2 RMS(Cart)= 0.00054042 RMS(Int)= 0.00007540 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95321 0.00147 0.00000 0.00188 0.00191 2.95512 R2 2.97147 -0.00068 0.00000 -0.00325 -0.00320 2.96827 R3 2.04437 -0.00008 0.00000 0.00008 0.00008 2.04445 R4 2.04664 -0.00012 0.00000 0.00017 0.00017 2.04681 R5 2.82592 0.00011 0.00000 0.00015 0.00014 2.82606 R6 2.03907 0.00000 0.00000 -0.00014 -0.00014 2.03892 R7 2.96378 0.00027 0.00000 -0.00055 -0.00057 2.96321 R8 2.96569 0.00100 0.00000 -0.00007 -0.00008 2.96561 R9 2.81911 0.00000 0.00000 -0.00068 -0.00069 2.81842 R10 2.03929 0.00003 0.00000 -0.00014 -0.00014 2.03915 R11 2.95937 0.00036 0.00000 0.00148 0.00148 2.96085 R12 2.04483 0.00003 0.00000 -0.00043 -0.00043 2.04440 R13 2.04716 -0.00029 0.00000 0.00014 0.00014 2.04730 R14 2.49090 0.00004 0.00000 -0.00006 -0.00009 2.49081 R15 2.80405 -0.00001 0.00000 -0.00003 -0.00004 2.80401 R16 2.80381 -0.00005 0.00000 -0.00026 -0.00026 2.80356 R17 2.04568 0.00001 0.00000 -0.00017 -0.00017 2.04551 R18 2.04524 0.00001 0.00000 0.00006 0.00006 2.04531 R19 2.90761 0.00057 0.00000 0.00211 0.00209 2.90969 R20 2.04322 0.00003 0.00000 -0.00002 -0.00002 2.04319 R21 2.04794 -0.00045 0.00000 0.00000 0.00000 2.04794 R22 2.64164 -0.00001 0.00000 0.00022 0.00022 2.64186 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64220 0.00000 0.00000 -0.00006 -0.00006 2.64214 R25 2.24584 -0.00001 0.00000 0.00001 0.00001 2.24585 A1 1.87456 0.00027 0.00000 -0.00256 -0.00299 1.87157 A2 1.92968 -0.00011 0.00000 -0.00821 -0.00813 1.92154 A3 1.91173 0.00021 0.00000 0.01010 0.01024 1.92197 A4 1.93354 -0.00031 0.00000 -0.00300 -0.00293 1.93062 A5 1.92313 0.00004 0.00000 0.00285 0.00296 1.92609 A6 1.89135 -0.00009 0.00000 0.00100 0.00096 1.89231 A7 1.78264 0.00023 0.00000 -0.00703 -0.00710 1.77554 A8 1.98955 -0.00016 0.00000 0.00080 0.00092 1.99048 A9 1.79071 0.00079 0.00000 0.00619 0.00607 1.79678 A10 1.95847 0.00020 0.00000 0.00288 0.00286 1.96134 A11 1.95922 -0.00078 0.00000 -0.00167 -0.00158 1.95765 A12 1.96911 -0.00021 0.00000 -0.00145 -0.00146 1.96765 A13 1.83967 0.00026 0.00000 0.01217 0.01206 1.85173 A14 1.93703 0.00002 0.00000 0.00251 0.00262 1.93965 A15 1.92189 0.00022 0.00000 -0.01531 -0.01540 1.90649 A16 2.00281 -0.00007 0.00000 -0.00208 -0.00213 2.00068 A17 1.79379 -0.00051 0.00000 -0.00099 -0.00085 1.79294 A18 1.96023 0.00007 0.00000 0.00313 0.00310 1.96333 A19 1.94074 -0.00001 0.00000 -0.00333 -0.00383 1.93690 A20 1.91631 0.00010 0.00000 0.00597 0.00607 1.92238 A21 1.93209 -0.00028 0.00000 -0.00532 -0.00529 1.92680 A22 1.89622 0.00024 0.00000 0.01366 0.01380 1.91003 A23 1.89716 0.00010 0.00000 -0.01097 -0.01090 1.88626 A24 1.87989 -0.00015 0.00000 0.00032 0.00031 1.88021 A25 2.04854 -0.00004 0.00000 -0.00298 -0.00306 2.04548 A26 2.29827 0.00031 0.00000 0.00272 0.00277 2.30104 A27 1.90505 -0.00002 0.00000 -0.00008 -0.00007 1.90499 A28 2.00105 0.00030 0.00000 0.00287 0.00278 2.00383 A29 2.36559 -0.00024 0.00000 -0.00147 -0.00146 2.36414 A30 1.91005 0.00002 0.00000 0.00016 0.00015 1.91020 A31 1.86208 0.00006 0.00000 0.00241 0.00242 1.86450 A32 1.98110 -0.00032 0.00000 -0.00081 -0.00075 1.98035 A33 1.86810 0.00046 0.00000 -0.00244 -0.00257 1.86554 A34 1.88342 0.00008 0.00000 0.00144 0.00142 1.88483 A35 1.90443 0.00013 0.00000 0.00028 0.00037 1.90480 A36 1.96130 -0.00037 0.00000 -0.00067 -0.00069 1.96061 A37 1.90004 0.00009 0.00000 0.00071 0.00070 1.90074 A38 1.99089 -0.00026 0.00000 -0.00145 -0.00143 1.98946 A39 1.83938 0.00025 0.00000 0.00035 0.00033 1.83971 A40 1.96986 -0.00005 0.00000 -0.00086 -0.00082 1.96905 A41 1.88438 0.00006 0.00000 0.00211 0.00207 1.88644 A42 1.87165 -0.00007 0.00000 -0.00058 -0.00058 1.87107 A43 1.83822 -0.00002 0.00000 -0.00012 -0.00012 1.83811 A44 2.30095 0.00002 0.00000 0.00016 0.00016 2.30111 A45 2.14397 0.00000 0.00000 -0.00004 -0.00004 2.14393 A46 1.84074 -0.00002 0.00000 -0.00002 -0.00003 1.84070 A47 2.29876 0.00002 0.00000 0.00005 0.00005 2.29882 A48 2.14364 -0.00001 0.00000 -0.00002 -0.00002 2.14362 A49 1.93035 0.00003 0.00000 0.00001 0.00001 1.93036 D1 -1.11743 0.00051 0.00000 -0.03340 -0.03340 -1.15083 D2 3.04930 0.00020 0.00000 -0.03273 -0.03273 3.01656 D3 0.91457 0.00002 0.00000 -0.03554 -0.03553 0.87903 D4 0.99409 0.00024 0.00000 -0.04352 -0.04354 0.95055 D5 -1.12236 -0.00007 0.00000 -0.04285 -0.04287 -1.16523 D6 3.02609 -0.00025 0.00000 -0.04566 -0.04567 2.98042 D7 3.07718 0.00019 0.00000 -0.04100 -0.04098 3.03620 D8 0.96073 -0.00012 0.00000 -0.04034 -0.04032 0.92041 D9 -1.17400 -0.00029 0.00000 -0.04314 -0.04312 -1.21712 D10 0.24666 -0.00041 0.00000 0.05163 0.05159 0.29825 D11 2.34572 -0.00004 0.00000 0.07050 0.07045 2.41617 D12 -1.86414 -0.00034 0.00000 0.07136 0.07137 -1.79277 D13 -1.86243 -0.00026 0.00000 0.06505 0.06507 -1.79736 D14 0.23664 0.00011 0.00000 0.08393 0.08393 0.32056 D15 2.30996 -0.00018 0.00000 0.08479 0.08484 2.39480 D16 2.32794 0.00002 0.00000 0.06389 0.06384 2.39178 D17 -1.85618 0.00039 0.00000 0.08276 0.08270 -1.77348 D18 0.21714 0.00010 0.00000 0.08362 0.08362 0.30076 D19 1.00441 -0.00028 0.00000 -0.00408 -0.00422 1.00018 D20 -1.83821 -0.00146 0.00000 -0.00230 -0.00240 -1.84061 D21 -3.14100 -0.00023 0.00000 -0.00600 -0.00606 3.13612 D22 0.29956 -0.00141 0.00000 -0.00422 -0.00423 0.29533 D23 -0.90174 -0.00101 0.00000 -0.00696 -0.00698 -0.90872 D24 2.53882 -0.00219 0.00000 -0.00518 -0.00515 2.53367 D25 -1.43210 0.00171 0.00000 0.00532 0.00546 -1.42664 D26 2.63386 0.00190 0.00000 0.00700 0.00708 2.64094 D27 0.58556 0.00195 0.00000 0.00827 0.00835 0.59391 D28 0.46893 0.00208 0.00000 -0.00019 -0.00017 0.46875 D29 -1.74830 0.00227 0.00000 0.00148 0.00144 -1.74686 D30 2.48659 0.00233 0.00000 0.00275 0.00271 2.48930 D31 2.70257 0.00151 0.00000 0.00112 0.00119 2.70376 D32 0.48535 0.00170 0.00000 0.00280 0.00280 0.48815 D33 -1.56295 0.00176 0.00000 0.00407 0.00407 -1.55888 D34 0.79615 -0.00014 0.00000 -0.04286 -0.04290 0.75326 D35 -1.31475 -0.00042 0.00000 -0.05713 -0.05716 -1.37191 D36 2.92734 -0.00043 0.00000 -0.05900 -0.05904 2.86830 D37 2.97447 -0.00004 0.00000 -0.03589 -0.03588 2.93860 D38 0.86357 -0.00032 0.00000 -0.05016 -0.05014 0.81343 D39 -1.17752 -0.00033 0.00000 -0.05203 -0.05202 -1.22954 D40 -1.12711 0.00023 0.00000 -0.04115 -0.04112 -1.16823 D41 3.04517 -0.00006 0.00000 -0.05542 -0.05538 2.98979 D42 1.00408 -0.00007 0.00000 -0.05729 -0.05726 0.94681 D43 -1.05421 0.00040 0.00000 0.00763 0.00779 -1.04642 D44 1.94873 0.00130 0.00000 0.02440 0.02451 1.97324 D45 3.09240 0.00023 0.00000 -0.00303 -0.00296 3.08944 D46 -0.18784 0.00113 0.00000 0.01373 0.01376 -0.17408 D47 0.95918 0.00053 0.00000 -0.00505 -0.00501 0.95416 D48 -2.32107 0.00143 0.00000 0.01171 0.01170 -2.30936 D49 2.69202 0.00141 0.00000 0.00703 0.00693 2.69896 D50 -1.51907 0.00136 0.00000 0.00992 0.00984 -1.50923 D51 0.65511 0.00101 0.00000 0.00671 0.00656 0.66168 D52 0.73883 0.00127 0.00000 -0.00030 -0.00030 0.73853 D53 2.81092 0.00122 0.00000 0.00259 0.00261 2.81353 D54 -1.29808 0.00087 0.00000 -0.00063 -0.00067 -1.29875 D55 -1.42290 0.00165 0.00000 0.00114 0.00113 -1.42177 D56 0.64918 0.00160 0.00000 0.00404 0.00405 0.65323 D57 2.82337 0.00125 0.00000 0.00082 0.00077 2.82414 D58 0.11590 -0.00037 0.00000 0.00944 0.00946 0.12536 D59 -2.92286 -0.00101 0.00000 -0.00279 -0.00276 -2.92562 D60 3.02247 0.00061 0.00000 0.00865 0.00865 3.03111 D61 -0.01629 -0.00003 0.00000 -0.00359 -0.00358 -0.01987 D62 2.88606 0.00107 0.00000 0.00052 0.00047 2.88653 D63 -0.24523 0.00098 0.00000 -0.00009 -0.00013 -0.24536 D64 0.02502 -0.00003 0.00000 0.00262 0.00263 0.02765 D65 -3.10627 -0.00011 0.00000 0.00201 0.00203 -3.10424 D66 -3.00647 -0.00081 0.00000 -0.01309 -0.01304 -3.01951 D67 0.12502 -0.00082 0.00000 -0.01297 -0.01292 0.11210 D68 0.00152 0.00008 0.00000 0.00322 0.00321 0.00473 D69 3.13302 0.00007 0.00000 0.00335 0.00332 3.13634 D70 0.55118 -0.00178 0.00000 0.00376 0.00371 0.55489 D71 2.78035 -0.00209 0.00000 0.00175 0.00176 2.78211 D72 -1.43726 -0.00216 0.00000 0.00190 0.00190 -1.43536 D73 -1.45756 -0.00216 0.00000 0.00208 0.00204 -1.45552 D74 0.77161 -0.00247 0.00000 0.00007 0.00008 0.77170 D75 2.83719 -0.00253 0.00000 0.00022 0.00023 2.83742 D76 2.73737 -0.00210 0.00000 0.00051 0.00045 2.73782 D77 -1.31665 -0.00241 0.00000 -0.00149 -0.00150 -1.31815 D78 0.74893 -0.00248 0.00000 -0.00134 -0.00136 0.74757 D79 0.01492 -0.00009 0.00000 -0.00150 -0.00148 0.01344 D80 -3.11772 -0.00009 0.00000 -0.00161 -0.00158 -3.11930 D81 -0.02410 0.00008 0.00000 -0.00052 -0.00053 -0.02463 D82 3.10835 0.00015 0.00000 0.00003 0.00000 3.10835 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.128043 0.001800 NO RMS Displacement 0.022765 0.001200 NO Predicted change in Energy=-7.373477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028278 -0.178746 0.124128 2 6 0 0.044014 0.053641 1.668857 3 6 0 2.486680 0.053636 0.686165 4 6 0 1.408471 0.084042 -0.453726 5 1 0 -0.343434 -1.192363 -0.084954 6 1 0 -0.743907 0.501069 -0.321843 7 1 0 1.652035 -0.660770 -1.199599 8 1 0 1.451517 1.055536 -0.931295 9 6 0 0.946262 -1.057727 2.101631 10 6 0 2.142204 -1.112210 1.550189 11 1 0 3.484895 0.030747 0.276980 12 1 0 -0.914237 0.021091 2.163664 13 6 0 2.259438 1.272414 1.644211 14 1 0 2.671496 0.995903 2.606197 15 1 0 2.754812 2.176961 1.315827 16 6 0 0.736810 1.455869 1.781172 17 1 0 0.459494 2.013634 2.664920 18 1 0 0.387356 2.019171 0.923832 19 6 0 2.771297 -2.418874 1.863036 20 6 0 0.674779 -2.337056 2.802585 21 8 0 1.829776 -3.106792 2.634236 22 8 0 3.824835 -2.882403 1.567681 23 8 0 -0.278431 -2.727020 3.395662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563782 0.000000 3 C 2.587450 2.632926 0.000000 4 C 1.570739 2.523495 1.569335 0.000000 5 H 1.081877 2.185976 3.186955 2.198721 0.000000 6 H 1.083127 2.187212 3.413645 2.196369 1.756192 7 H 2.192727 3.365138 2.182457 1.081848 2.346683 8 H 2.197081 3.121802 2.165997 1.083386 2.998532 9 C 2.373363 1.495487 2.368873 2.836746 2.542163 10 C 2.759709 2.403267 1.491442 2.446438 2.976325 11 H 3.522731 3.711806 1.079069 2.201887 4.035232 12 H 2.232613 1.078953 3.708139 3.499952 2.618123 13 C 3.106471 2.528659 1.566815 2.556895 3.979960 14 H 3.850876 2.944508 2.146753 3.433636 4.595716 15 H 3.836026 3.461437 2.230892 3.053566 4.786822 16 C 2.450126 1.568064 2.495464 2.706992 3.415038 17 H 3.391176 2.237485 3.444785 3.788118 4.299409 18 H 2.375525 2.129849 2.885650 2.585550 3.444656 19 C 3.984921 3.686341 2.753060 3.672774 3.873053 20 C 3.510943 2.720044 3.671189 4.123540 3.268785 21 O 4.280941 3.756227 3.770253 4.460317 3.972640 22 O 4.923422 4.788026 3.344855 4.327205 4.791858 23 O 4.154420 3.289058 4.766472 5.056234 3.804482 6 7 8 9 10 6 H 0.000000 7 H 2.803724 0.000000 8 H 2.344942 1.748686 0.000000 9 C 3.340620 3.399090 3.730926 0.000000 10 C 3.799581 2.829382 3.366591 1.318080 0.000000 11 H 4.296808 2.453132 2.577741 3.310406 2.174909 12 H 2.537151 4.285116 4.030588 2.151546 3.317010 13 C 3.671569 3.491904 2.707952 2.713526 2.389355 14 H 4.525843 4.274103 3.742427 2.729179 2.416494 15 H 4.210893 3.949204 2.829441 3.788344 3.353933 16 C 2.743508 3.768660 2.833470 2.542583 2.936582 17 H 3.557637 4.848619 3.851601 3.160300 3.720893 18 H 2.266296 3.645608 2.345747 3.341689 3.643812 19 C 5.065217 3.704512 4.649907 2.289193 1.483577 20 C 4.453052 4.447746 5.104397 1.483820 2.285187 21 O 5.327186 4.551143 5.493730 2.294108 2.291533 22 O 5.990959 4.161076 5.233057 3.449744 2.442363 23 O 4.945409 5.395601 6.001917 2.441501 3.445701 11 12 13 14 15 11 H 0.000000 12 H 4.786651 0.000000 13 C 2.216485 3.450776 0.000000 14 H 2.649226 3.742135 1.082436 0.000000 15 H 2.493685 4.339185 1.082330 1.751255 0.000000 16 C 3.441735 2.220550 1.539744 2.152962 2.192910 17 H 4.334415 2.471563 2.197966 2.435606 2.667436 18 H 3.737245 2.687685 2.140393 3.015746 2.404872 19 C 3.004237 4.430234 3.733027 3.496134 4.628327 20 C 4.458915 2.914456 4.108680 3.890253 5.187807 21 O 4.259134 4.187445 4.510233 4.188244 5.523762 22 O 3.204358 5.589658 4.440588 4.177315 5.177407 23 O 5.611958 3.078016 5.050132 4.815130 6.129870 16 17 18 19 20 16 C 0.000000 17 H 1.081211 0.000000 18 H 1.083725 1.742591 0.000000 19 C 4.377153 5.063061 5.124600 0.000000 20 C 3.928538 4.358189 4.752793 2.298877 0.000000 21 O 4.768665 5.300696 5.592992 1.398013 1.398161 22 O 5.329360 6.041575 6.021315 1.188291 3.427134 23 O 4.597157 4.853073 5.392546 3.427059 1.188453 21 22 23 21 O 0.000000 22 O 2.273357 0.000000 23 O 2.273441 4.494714 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 -1.544753 0.768882 1.383784 2 6 0 -1.104117 1.298367 -0.020103 3 6 0 -1.073314 -1.334232 -0.047843 4 6 0 -1.761477 -0.781031 1.249544 5 1 0 -0.780842 0.984445 2.118924 6 1 0 -2.463362 1.252406 1.692858 7 1 0 -1.359163 -1.289858 2.115358 8 1 0 -2.818683 -1.011015 1.193431 9 6 0 0.228061 0.640124 -0.188921 10 6 0 0.262917 -0.675694 -0.120052 11 1 0 -1.043394 -2.412874 -0.042646 12 1 0 -1.042138 2.373592 -0.084837 13 6 0 -1.809106 -0.761108 -1.306830 14 1 0 -1.092791 -0.767418 -2.118323 15 1 0 -2.664531 -1.350120 -1.611383 16 6 0 -2.187948 0.694907 -0.979253 17 1 0 -2.372354 1.289259 -1.863424 18 1 0 -3.106421 0.682318 -0.404180 19 6 0 1.671678 -1.127315 -0.008552 20 6 0 1.611648 1.168928 -0.100741 21 8 0 2.436167 0.043144 -0.013370 22 8 0 2.152162 -2.210418 0.081220 23 8 0 2.034440 2.279562 -0.088097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881000 0.7997935 0.6114620 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9868077387 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701268258 A.U. after 12 cycles Convg = 0.8390D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002583581 0.000444189 -0.001322568 2 6 0.000758769 0.000509295 0.000554092 3 6 0.001485206 0.000939524 0.002048040 4 6 -0.000397131 -0.000023888 -0.000563429 5 1 -0.000456995 0.000378839 -0.000718933 6 1 0.000274522 0.000180941 0.000151269 7 1 0.000103927 -0.000129974 0.000118031 8 1 -0.000418570 -0.000673008 -0.000685065 9 6 -0.001545995 -0.002321622 -0.002738603 10 6 -0.003717237 -0.001702005 -0.003778695 11 1 0.000509388 -0.001717382 0.001259563 12 1 -0.001492266 0.000121709 -0.002874304 13 6 0.000800185 -0.002617816 0.001803320 14 1 0.002466908 0.004396279 0.000217394 15 1 -0.002320582 -0.000459769 -0.004790776 16 6 -0.001245097 0.000279061 -0.001410965 17 1 0.002089774 -0.004487436 0.003520415 18 1 -0.001627253 0.004041623 0.003931880 19 6 0.001573234 0.001388571 0.002420222 20 6 0.000679646 0.001574429 0.003137288 21 8 0.000194221 0.000214886 0.000400822 22 8 -0.000154506 -0.000161642 -0.000310257 23 8 -0.000143730 -0.000174803 -0.000368743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004790776 RMS 0.001882673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002535546 RMS 0.000898929 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 44 45 46 Eigenvalues --- 0.00491 0.00543 0.00660 0.01513 0.01519 Eigenvalues --- 0.02192 0.02358 0.02420 0.03138 0.03278 Eigenvalues --- 0.04613 0.04660 0.04691 0.04783 0.04936 Eigenvalues --- 0.05009 0.05031 0.05670 0.05835 0.06956 Eigenvalues --- 0.07764 0.07770 0.08278 0.08288 0.09003 Eigenvalues --- 0.09037 0.09450 0.09748 0.11142 0.11196 Eigenvalues --- 0.11571 0.12397 0.14521 0.15338 0.21497 Eigenvalues --- 0.22111 0.23104 0.23433 0.23926 0.24863 Eigenvalues --- 0.25594 0.26338 0.27511 0.27855 0.28699 Eigenvalues --- 0.29931 0.33827 0.35201 0.36281 0.36807 Eigenvalues --- 0.36968 0.37121 0.37373 0.37673 0.37789 Eigenvalues --- 0.37826 0.38060 0.38085 0.38309 0.38530 Eigenvalues --- 0.59495 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00682 -0.01267 0.00026 0.00044 0.00002 R6 R7 R8 R9 R10 1 -0.00044 -0.00173 -0.00071 -0.00188 -0.00047 R11 R12 R13 R14 R15 1 0.00517 -0.00139 0.00036 -0.00057 -0.00033 R16 R17 R18 R19 R20 1 -0.00091 -0.00057 0.00024 0.00856 -0.00004 R21 R22 R23 R24 R25 1 -0.00018 0.00088 0.00004 0.00004 0.00002 A1 A2 A3 A4 A5 1 -0.00985 -0.02783 0.03485 -0.01055 0.01060 A6 A7 A8 A9 A10 1 0.00288 -0.02098 0.00224 0.02209 0.01000 A11 A12 A13 A14 A15 1 -0.00877 -0.00521 0.04132 0.00913 -0.05140 A16 A17 A18 A19 A20 1 -0.00766 -0.00427 0.01068 -0.01386 0.02028 A21 A22 A23 A24 A25 1 -0.01764 0.04661 -0.03562 0.00020 -0.01069 A26 A27 A28 A29 A30 1 0.01373 0.00021 0.01010 -0.00426 0.00042 A31 A32 A33 A34 A35 1 0.00792 -0.00281 -0.00727 0.00454 0.00102 A36 A37 A38 A39 A40 1 -0.00276 0.00362 -0.00578 0.00165 -0.00429 A41 A42 A43 A44 A45 1 0.00804 -0.00214 -0.00053 0.00066 -0.00013 A46 A47 A48 A49 D1 1 -0.00049 0.00056 -0.00004 0.00021 -0.10697 D2 D3 D4 D5 D6 1 -0.10662 -0.11638 -0.14168 -0.14133 -0.15109 D7 D8 D9 D10 D11 1 -0.13373 -0.13338 -0.14313 0.16760 0.23076 D12 D13 D14 D15 D16 1 0.23272 0.21352 0.27668 0.27864 0.20986 D17 D18 D19 D20 D21 1 0.27302 0.27498 -0.01633 -0.03076 -0.02158 D22 D23 D24 D25 D26 1 -0.03601 -0.02771 -0.04215 0.02622 0.03340 D27 D28 D29 D30 D31 1 0.03808 0.01008 0.01726 0.02193 0.01195 D32 D33 D34 D35 D36 1 0.01913 0.02380 -0.14267 -0.19026 -0.19593 D37 D38 D39 D40 D41 1 -0.11850 -0.16609 -0.17177 -0.13513 -0.18272 D42 D43 D44 D45 D46 1 -0.18840 0.02955 0.10557 -0.00751 0.06851 D47 D48 D49 D50 D51 1 -0.01349 0.06253 0.02867 0.03789 0.02716 D52 D53 D54 D55 D56 1 0.00400 0.01322 0.00249 0.01020 0.01942 D57 D58 D59 D60 D61 1 0.00870 0.02938 -0.02658 0.04350 -0.01246 D62 D63 D64 D65 D66 1 0.01992 0.01677 0.00802 0.00487 -0.06141 D67 D68 D69 D70 D71 1 -0.06029 0.01226 0.01339 0.00283 -0.00517 D72 D73 D74 D75 D76 1 -0.00513 -0.00312 -0.01112 -0.01108 -0.00775 D77 D78 D79 D80 D81 1 -0.01575 -0.01571 -0.00699 -0.00799 0.00001 D82 1 0.00281 RFO step: Lambda0=4.925442408D-03 Lambda=-8.28842774D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.02288977 RMS(Int)= 0.00047607 Iteration 2 RMS(Cart)= 0.00054157 RMS(Int)= 0.00007388 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95512 0.00159 0.00000 -0.00207 -0.00204 2.95308 R2 2.96827 -0.00074 0.00000 0.00363 0.00368 2.97194 R3 2.04445 -0.00008 0.00000 -0.00008 -0.00008 2.04438 R4 2.04681 -0.00013 0.00000 -0.00014 -0.00014 2.04667 R5 2.82606 0.00012 0.00000 -0.00010 -0.00010 2.82596 R6 2.03892 0.00000 0.00000 0.00014 0.00014 2.03907 R7 2.96321 0.00029 0.00000 0.00042 0.00039 2.96360 R8 2.96561 0.00111 0.00000 0.00008 0.00007 2.96569 R9 2.81842 0.00002 0.00000 0.00055 0.00054 2.81896 R10 2.03915 0.00003 0.00000 0.00015 0.00015 2.03930 R11 2.96085 0.00041 0.00000 -0.00171 -0.00171 2.95914 R12 2.04440 0.00003 0.00000 0.00042 0.00042 2.04481 R13 2.04730 -0.00032 0.00000 -0.00011 -0.00011 2.04720 R14 2.49081 0.00006 0.00000 0.00014 0.00012 2.49093 R15 2.80401 -0.00001 0.00000 0.00010 0.00009 2.80411 R16 2.80356 -0.00005 0.00000 0.00027 0.00028 2.80383 R17 2.04551 0.00001 0.00000 0.00018 0.00018 2.04569 R18 2.04531 0.00001 0.00000 -0.00006 -0.00006 2.04525 R19 2.90969 0.00059 0.00000 -0.00229 -0.00231 2.90739 R20 2.04319 0.00003 0.00000 0.00002 0.00002 2.04321 R21 2.04794 -0.00049 0.00000 0.00005 0.00005 2.04800 R22 2.64186 -0.00001 0.00000 -0.00026 -0.00026 2.64161 R23 2.24554 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64214 0.00000 0.00000 0.00000 -0.00001 2.64213 R25 2.24585 -0.00001 0.00000 -0.00001 -0.00001 2.24584 A1 1.87157 0.00029 0.00000 0.00321 0.00280 1.87436 A2 1.92154 -0.00008 0.00000 0.00825 0.00832 1.92987 A3 1.92197 0.00019 0.00000 -0.01053 -0.01040 1.91157 A4 1.93062 -0.00031 0.00000 0.00310 0.00317 1.93378 A5 1.92609 0.00000 0.00000 -0.00315 -0.00305 1.92304 A6 1.89231 -0.00009 0.00000 -0.00091 -0.00094 1.89136 A7 1.77554 0.00029 0.00000 0.00668 0.00661 1.78215 A8 1.99048 -0.00017 0.00000 -0.00092 -0.00080 1.98968 A9 1.79678 0.00079 0.00000 -0.00629 -0.00640 1.79038 A10 1.96134 0.00018 0.00000 -0.00289 -0.00291 1.95843 A11 1.95765 -0.00081 0.00000 0.00220 0.00229 1.95993 A12 1.96765 -0.00021 0.00000 0.00146 0.00145 1.96910 A13 1.85173 0.00019 0.00000 -0.01214 -0.01226 1.83947 A14 1.93965 0.00001 0.00000 -0.00265 -0.00255 1.93710 A15 1.90649 0.00034 0.00000 0.01523 0.01514 1.92163 A16 2.00068 -0.00005 0.00000 0.00212 0.00207 2.00274 A17 1.79294 -0.00055 0.00000 0.00136 0.00151 1.79445 A18 1.96333 0.00006 0.00000 -0.00326 -0.00329 1.96004 A19 1.93690 0.00003 0.00000 0.00412 0.00362 1.94053 A20 1.92238 0.00006 0.00000 -0.00607 -0.00597 1.91641 A21 1.92680 -0.00028 0.00000 0.00527 0.00530 1.93210 A22 1.91003 0.00019 0.00000 -0.01390 -0.01376 1.89627 A23 1.88626 0.00015 0.00000 0.01067 0.01074 1.89700 A24 1.88021 -0.00016 0.00000 -0.00008 -0.00008 1.88012 A25 2.04548 -0.00002 0.00000 0.00312 0.00305 2.04853 A26 2.30104 0.00029 0.00000 -0.00373 -0.00369 2.29735 A27 1.90499 -0.00002 0.00000 -0.00003 -0.00001 1.90498 A28 2.00383 0.00030 0.00000 -0.00283 -0.00294 2.00089 A29 2.36414 -0.00025 0.00000 0.00119 0.00116 2.36529 A30 1.91020 0.00002 0.00000 -0.00013 -0.00015 1.91005 A31 1.86450 0.00005 0.00000 -0.00220 -0.00219 1.86231 A32 1.98035 -0.00031 0.00000 0.00048 0.00054 1.98088 A33 1.86554 0.00047 0.00000 0.00253 0.00241 1.86795 A34 1.88483 0.00007 0.00000 -0.00132 -0.00134 1.88350 A35 1.90480 0.00013 0.00000 -0.00020 -0.00011 1.90470 A36 1.96061 -0.00037 0.00000 0.00054 0.00052 1.96114 A37 1.90074 0.00009 0.00000 -0.00083 -0.00084 1.89989 A38 1.98946 -0.00025 0.00000 0.00140 0.00142 1.99088 A39 1.83971 0.00024 0.00000 -0.00031 -0.00033 1.83938 A40 1.96905 -0.00004 0.00000 0.00095 0.00100 1.97004 A41 1.88644 0.00005 0.00000 -0.00221 -0.00225 1.88420 A42 1.87107 -0.00007 0.00000 0.00073 0.00073 1.87180 A43 1.83811 -0.00002 0.00000 0.00015 0.00016 1.83827 A44 2.30111 0.00002 0.00000 -0.00019 -0.00020 2.30091 A45 2.14393 -0.00001 0.00000 0.00004 0.00004 2.14396 A46 1.84070 -0.00002 0.00000 0.00012 0.00011 1.84081 A47 2.29882 0.00002 0.00000 -0.00014 -0.00014 2.29868 A48 2.14362 -0.00001 0.00000 0.00002 0.00002 2.14364 A49 1.93036 0.00003 0.00000 -0.00005 -0.00006 1.93030 D1 -1.15083 0.00069 0.00000 0.03264 0.03264 -1.11820 D2 3.01656 0.00037 0.00000 0.03229 0.03228 3.04885 D3 0.87903 0.00018 0.00000 0.03525 0.03525 0.91428 D4 0.95055 0.00045 0.00000 0.04308 0.04306 0.99361 D5 -1.16523 0.00013 0.00000 0.04272 0.04270 -1.12253 D6 2.98042 -0.00006 0.00000 0.04569 0.04567 3.02609 D7 3.03620 0.00040 0.00000 0.04052 0.04054 3.07673 D8 0.92041 0.00008 0.00000 0.04017 0.04019 0.96059 D9 -1.21712 -0.00010 0.00000 0.04313 0.04315 -1.17397 D10 0.29825 -0.00069 0.00000 -0.05086 -0.05089 0.24736 D11 2.41617 -0.00039 0.00000 -0.06972 -0.06976 2.34641 D12 -1.79277 -0.00072 0.00000 -0.07034 -0.07033 -1.86310 D13 -1.79736 -0.00059 0.00000 -0.06463 -0.06462 -1.86198 D14 0.32056 -0.00029 0.00000 -0.08349 -0.08349 0.23707 D15 2.39480 -0.00062 0.00000 -0.08411 -0.08406 2.31075 D16 2.39178 -0.00028 0.00000 -0.06345 -0.06350 2.32828 D17 -1.77348 0.00002 0.00000 -0.08231 -0.08237 -1.85585 D18 0.30076 -0.00031 0.00000 -0.08293 -0.08294 0.21782 D19 1.00018 -0.00027 0.00000 0.00470 0.00455 1.00473 D20 -1.84061 -0.00145 0.00000 0.00749 0.00739 -1.83322 D21 3.13612 -0.00020 0.00000 0.00626 0.00620 -3.14086 D22 0.29533 -0.00138 0.00000 0.00905 0.00904 0.30437 D23 -0.90872 -0.00102 0.00000 0.00769 0.00767 -0.90106 D24 2.53367 -0.00220 0.00000 0.01048 0.01050 2.54418 D25 -1.42664 0.00170 0.00000 -0.00643 -0.00630 -1.43294 D26 2.64094 0.00187 0.00000 -0.00809 -0.00802 2.63292 D27 0.59391 0.00193 0.00000 -0.00954 -0.00946 0.58444 D28 0.46875 0.00212 0.00000 -0.00114 -0.00112 0.46763 D29 -1.74686 0.00229 0.00000 -0.00280 -0.00285 -1.74970 D30 2.48930 0.00235 0.00000 -0.00425 -0.00429 2.48501 D31 2.70376 0.00151 0.00000 -0.00201 -0.00195 2.70181 D32 0.48815 0.00167 0.00000 -0.00367 -0.00367 0.48447 D33 -1.55888 0.00174 0.00000 -0.00512 -0.00512 -1.56400 D34 0.75326 0.00007 0.00000 0.04289 0.04285 0.79611 D35 -1.37191 -0.00016 0.00000 0.05712 0.05709 -1.31482 D36 2.86830 -0.00016 0.00000 0.05881 0.05877 2.92707 D37 2.93860 0.00014 0.00000 0.03565 0.03566 2.97425 D38 0.81343 -0.00008 0.00000 0.04988 0.04990 0.86333 D39 -1.22954 -0.00008 0.00000 0.05157 0.05158 -1.17797 D40 -1.16823 0.00046 0.00000 0.04049 0.04052 -1.12771 D41 2.98979 0.00024 0.00000 0.05472 0.05476 3.04455 D42 0.94681 0.00024 0.00000 0.05641 0.05644 1.00325 D43 -1.04642 0.00037 0.00000 -0.00850 -0.00834 -1.05476 D44 1.97324 0.00118 0.00000 -0.03009 -0.02998 1.94326 D45 3.08944 0.00025 0.00000 0.00243 0.00250 3.09194 D46 -0.17408 0.00106 0.00000 -0.01916 -0.01914 -0.19322 D47 0.95416 0.00059 0.00000 0.00434 0.00437 0.95853 D48 -2.30936 0.00139 0.00000 -0.01725 -0.01727 -2.32663 D49 2.69896 0.00135 0.00000 -0.00673 -0.00682 2.69213 D50 -1.50923 0.00128 0.00000 -0.00954 -0.00961 -1.51884 D51 0.66168 0.00095 0.00000 -0.00667 -0.00681 0.65487 D52 0.73853 0.00126 0.00000 0.00041 0.00042 0.73895 D53 2.81353 0.00120 0.00000 -0.00239 -0.00237 2.81116 D54 -1.29875 0.00086 0.00000 0.00048 0.00043 -1.29832 D55 -1.42177 0.00165 0.00000 -0.00125 -0.00126 -1.42303 D56 0.65323 0.00158 0.00000 -0.00406 -0.00405 0.64918 D57 2.82414 0.00124 0.00000 -0.00119 -0.00125 2.82289 D58 0.12536 -0.00042 0.00000 -0.00916 -0.00914 0.11623 D59 -2.92562 -0.00100 0.00000 0.00673 0.00677 -2.91886 D60 3.03111 0.00056 0.00000 -0.01212 -0.01213 3.01898 D61 -0.01987 -0.00002 0.00000 0.00377 0.00377 -0.01610 D62 2.88653 0.00107 0.00000 -0.00465 -0.00470 2.88184 D63 -0.24536 0.00098 0.00000 -0.00378 -0.00381 -0.24917 D64 0.02765 -0.00003 0.00000 -0.00251 -0.00250 0.02515 D65 -3.10424 -0.00012 0.00000 -0.00163 -0.00162 -3.10586 D66 -3.01951 -0.00073 0.00000 0.01729 0.01736 -3.00215 D67 0.11210 -0.00075 0.00000 0.01702 0.01707 0.12917 D68 0.00473 0.00007 0.00000 -0.00363 -0.00364 0.00110 D69 3.13634 0.00005 0.00000 -0.00390 -0.00393 3.13241 D70 0.55489 -0.00181 0.00000 -0.00279 -0.00284 0.55205 D71 2.78211 -0.00209 0.00000 -0.00089 -0.00088 2.78122 D72 -1.43536 -0.00217 0.00000 -0.00086 -0.00085 -1.43621 D73 -1.45552 -0.00217 0.00000 -0.00145 -0.00149 -1.45701 D74 0.77170 -0.00246 0.00000 0.00046 0.00047 0.77216 D75 2.83742 -0.00254 0.00000 0.00049 0.00049 2.83791 D76 2.73782 -0.00211 0.00000 -0.00002 -0.00008 2.73774 D77 -1.31815 -0.00239 0.00000 0.00189 0.00188 -1.31627 D78 0.74757 -0.00247 0.00000 0.00192 0.00191 0.74948 D79 0.01344 -0.00009 0.00000 0.00198 0.00199 0.01543 D80 -3.11930 -0.00007 0.00000 0.00222 0.00225 -3.11705 D81 -0.02463 0.00008 0.00000 0.00014 0.00012 -0.02450 D82 3.10835 0.00015 0.00000 -0.00064 -0.00066 3.10768 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.129791 0.001800 NO RMS Displacement 0.022896 0.001200 NO Predicted change in Energy= 1.676622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032337 -0.164310 0.128234 2 6 0 0.045250 0.053147 1.673786 3 6 0 2.487692 0.063278 0.691901 4 6 0 1.412398 0.060063 -0.451194 5 1 0 -0.386443 -1.161178 -0.098113 6 1 0 -0.723092 0.549454 -0.303511 7 1 0 1.653478 -0.729452 -1.150779 8 1 0 1.469349 1.001577 -0.984025 9 6 0 0.951379 -1.056882 2.101672 10 6 0 2.150380 -1.104863 1.556146 11 1 0 3.486348 0.049431 0.283173 12 1 0 -0.911481 0.013365 2.171164 13 6 0 2.253572 1.281455 1.647571 14 1 0 2.668308 1.006807 2.609046 15 1 0 2.745398 2.188017 1.319513 16 6 0 0.731662 1.458671 1.786971 17 1 0 0.452589 2.015821 2.670566 18 1 0 0.380680 2.020059 0.928965 19 6 0 2.777430 -2.415590 1.856545 20 6 0 0.677972 -2.342773 2.789860 21 8 0 1.833614 -3.110781 2.618112 22 8 0 3.831116 -2.876975 1.558395 23 8 0 -0.277381 -2.738587 3.375558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562703 0.000000 3 C 2.592309 2.632437 0.000000 4 C 1.572685 2.526793 1.569374 0.000000 5 H 1.081837 2.191021 3.222432 2.202709 0.000000 6 H 1.083053 2.178618 3.396520 2.195822 1.755501 7 H 2.190259 3.343207 2.172511 1.082069 2.335760 8 H 2.202606 3.160939 2.173972 1.083329 2.984345 9 C 2.378832 1.495433 2.366954 2.824399 2.576761 10 C 2.772693 2.405494 1.491728 2.435381 3.029061 11 H 3.528574 3.711465 1.079149 2.200153 4.075471 12 H 2.231149 1.079028 3.707437 3.504191 2.608607 13 C 3.102258 2.527076 1.565909 2.569861 3.997943 14 H 3.849601 2.943571 2.144368 3.440742 4.621728 15 H 3.829935 3.460344 2.230432 3.072537 4.799500 16 C 2.443188 1.568269 2.495985 2.725599 3.415744 17 H 3.384018 2.238657 3.445169 3.806785 4.296846 18 H 2.362884 2.129792 2.885254 2.609763 3.429816 19 C 3.993760 3.686851 2.754112 3.649361 3.924835 20 C 3.512050 2.717792 3.669550 4.100906 3.296897 21 O 4.285203 3.755055 3.769981 4.433093 4.013413 22 O 4.932564 4.788707 3.346743 4.302887 4.845181 23 O 4.151152 3.285407 4.764252 5.033073 3.816608 6 7 8 9 10 6 H 0.000000 7 H 2.828702 0.000000 8 H 2.339725 1.748764 0.000000 9 C 3.342016 3.343440 3.745273 0.000000 10 C 3.801569 2.777640 3.369475 1.318144 0.000000 11 H 4.279440 2.454035 2.565279 3.310126 2.176618 12 H 2.539074 4.262171 4.074326 2.149536 3.317179 13 C 3.633604 3.497802 2.760187 2.714726 2.390298 14 H 4.493746 4.263891 3.787835 2.732048 2.415782 15 H 4.165276 3.975709 2.888292 3.789413 3.354565 16 C 2.704274 3.777301 2.903711 2.544664 2.939005 17 H 3.518181 4.856063 3.926643 3.164481 3.723318 18 H 2.213592 3.674937 2.425290 3.341932 3.645591 19 C 5.070600 3.626338 4.632165 2.289244 1.483724 20 C 4.460594 4.368415 5.104230 1.483870 2.285269 21 O 5.335724 4.461807 5.479012 2.294243 2.291685 22 O 5.995659 4.085778 5.204326 3.449750 2.442388 23 O 4.954333 5.315315 6.003820 2.441469 3.445771 11 12 13 14 15 11 H 0.000000 12 H 4.786095 0.000000 13 C 2.213413 3.449603 0.000000 14 H 2.644890 3.740796 1.082531 0.000000 15 H 2.489289 4.339030 1.082298 1.750456 0.000000 16 C 3.440299 2.221808 1.538522 2.151880 2.192167 17 H 4.332439 2.473848 2.197579 2.435427 2.666827 18 H 3.734380 2.690643 2.137675 3.013735 2.402629 19 C 3.009052 4.427965 3.739818 3.505847 4.634936 20 C 4.460167 2.908699 4.113681 3.900489 5.192709 21 O 4.262676 4.182774 4.517749 4.201348 5.531272 22 O 3.210749 5.587645 4.448498 4.188048 5.185556 23 O 5.612624 3.070161 5.054939 4.826241 6.134814 16 17 18 19 20 16 C 0.000000 17 H 1.081221 0.000000 18 H 1.083753 1.743091 0.000000 19 C 4.381770 5.070002 5.126383 0.000000 20 C 3.931875 4.366048 4.752433 2.298717 0.000000 21 O 4.773362 5.309617 5.593725 1.397878 1.398157 22 O 5.334481 6.049035 6.023507 1.188286 3.426980 23 O 4.599864 4.861509 5.391065 3.426893 1.188449 21 22 23 21 O 0.000000 22 O 2.273253 0.000000 23 O 2.273445 4.494550 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 -1.553285 0.771034 1.379596 2 6 0 -1.108956 1.294418 -0.024213 3 6 0 -1.070117 -1.337618 -0.048759 4 6 0 -1.725476 -0.788144 1.267112 5 1 0 -0.815926 1.022912 2.130083 6 1 0 -2.493458 1.231764 1.656740 7 1 0 -1.256903 -1.270791 2.114675 8 1 0 -2.774411 -1.058912 1.271794 9 6 0 0.224044 0.638728 -0.195979 10 6 0 0.264881 -0.677224 -0.131908 11 1 0 -1.041050 -2.416368 -0.044804 12 1 0 -1.046466 2.369489 -0.092172 13 6 0 -1.818031 -0.767895 -1.301002 14 1 0 -1.107455 -0.774917 -2.117645 15 1 0 -2.673584 -1.360010 -1.598991 16 6 0 -2.197782 0.687070 -0.975556 17 1 0 -2.390605 1.278922 -1.859621 18 1 0 -3.111879 0.671612 -0.393571 19 6 0 1.675341 -1.122285 -0.013756 20 6 0 1.605012 1.173629 -0.102824 21 8 0 2.434430 0.051532 -0.014466 22 8 0 2.160254 -2.203223 0.078208 23 8 0 2.022560 2.286194 -0.086585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866044 0.8005024 0.6118976 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9489048654 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701097582 A.U. after 13 cycles Convg = 0.2427D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002562814 0.000778388 -0.001440275 2 6 0.000661419 0.000674278 0.000612657 3 6 0.001648462 0.000734493 0.002216821 4 6 -0.000370602 -0.000401106 -0.000653299 5 1 0.000111790 0.000087729 -0.000182028 6 1 -0.000072827 -0.000419119 -0.000252471 7 1 0.000089860 0.000479968 -0.000553709 8 1 -0.000527542 -0.000244128 0.000148750 9 6 -0.001640187 -0.002436273 -0.002786109 10 6 -0.004242491 -0.001760843 -0.004066829 11 1 0.000508973 -0.002101555 0.001240544 12 1 -0.001563036 0.000412611 -0.002966887 13 6 0.001030704 -0.002446445 0.001635099 14 1 0.002455096 0.004397624 0.000210047 15 1 -0.002360511 -0.000455858 -0.004831761 16 6 -0.001070498 0.000181845 -0.001404018 17 1 0.002137747 -0.004494120 0.003539585 18 1 -0.001672461 0.004057345 0.003957423 19 6 0.001745895 0.001492416 0.002631608 20 6 0.000678179 0.001587893 0.003239055 21 8 0.000204377 0.000223159 0.000430397 22 8 -0.000165823 -0.000171531 -0.000341563 23 8 -0.000149339 -0.000176771 -0.000383038 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831761 RMS 0.001934507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002534607 RMS 0.000903679 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- 0.00492 0.00532 0.00633 0.01513 0.01519 Eigenvalues --- 0.02199 0.02357 0.02426 0.03137 0.03280 Eigenvalues --- 0.04615 0.04661 0.04694 0.04783 0.04948 Eigenvalues --- 0.05009 0.05033 0.05674 0.05835 0.06956 Eigenvalues --- 0.07765 0.07770 0.08279 0.08289 0.09004 Eigenvalues --- 0.09042 0.09442 0.09747 0.11121 0.11197 Eigenvalues --- 0.11572 0.12403 0.14495 0.15293 0.21487 Eigenvalues --- 0.22112 0.23104 0.23438 0.23933 0.24970 Eigenvalues --- 0.25595 0.26347 0.27516 0.27876 0.28770 Eigenvalues --- 0.29928 0.33830 0.35205 0.36264 0.36807 Eigenvalues --- 0.36968 0.37121 0.37373 0.37673 0.37790 Eigenvalues --- 0.37828 0.38060 0.38085 0.38309 0.38530 Eigenvalues --- 0.59524 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00666 -0.01318 0.00028 0.00044 -0.00004 R6 R7 R8 R9 R10 1 -0.00044 -0.00225 -0.00046 -0.00181 -0.00046 R11 R12 R13 R14 R15 1 0.00497 -0.00141 0.00038 -0.00028 -0.00025 R16 R17 R18 R19 R20 1 -0.00088 -0.00061 0.00026 0.00892 -0.00002 R21 R22 R23 R24 R25 1 -0.00011 0.00080 0.00003 -0.00003 0.00002 A1 A2 A3 A4 A5 1 -0.00694 -0.02849 0.03406 -0.01101 0.01004 A6 A7 A8 A9 A10 1 0.00295 -0.02044 0.00124 0.02298 0.01032 A11 A12 A13 A14 A15 1 -0.00921 -0.00546 0.04212 0.00879 -0.05133 A16 A17 A18 A19 A20 1 -0.00767 -0.00443 0.01061 -0.01075 0.01992 A21 A22 A23 A24 A25 1 -0.01806 0.04612 -0.03647 0.00032 -0.01057 A26 A27 A28 A29 A30 1 0.01253 0.00000 0.01099 -0.00477 0.00047 A31 A32 A33 A34 A35 1 0.00856 -0.00392 -0.00645 0.00467 0.00091 A36 A37 A38 A39 A40 1 -0.00303 0.00424 -0.00648 0.00183 -0.00515 A41 A42 A43 A44 A45 1 0.00869 -0.00186 -0.00047 0.00061 -0.00013 A46 A47 A48 A49 D1 1 -0.00032 0.00043 -0.00009 0.00018 -0.10705 D2 D3 D4 D5 D6 1 -0.10690 -0.11625 -0.14168 -0.14153 -0.15087 D7 D8 D9 D10 D11 1 -0.13418 -0.13403 -0.14338 0.16768 0.23157 D12 D13 D14 D15 D16 1 0.23332 0.21340 0.27728 0.27904 0.21028 D17 D18 D19 D20 D21 1 0.27416 0.27592 -0.01534 -0.02371 -0.02124 D22 D23 D24 D25 D26 1 -0.02960 -0.02778 -0.03615 0.02642 0.03479 D27 D28 D29 D30 D31 1 0.03939 0.01127 0.01965 0.02424 0.01298 D32 D33 D34 D35 D36 1 0.02136 0.02596 -0.14239 -0.19056 -0.19629 D37 D38 D39 D40 D41 1 -0.11879 -0.16696 -0.17268 -0.13602 -0.18419 D42 D43 D44 D45 D46 1 -0.18992 0.02847 0.09760 -0.00824 0.06089 D47 D48 D49 D50 D51 1 -0.01400 0.05513 0.03202 0.04117 0.02990 D52 D53 D54 D55 D56 1 0.00652 0.01566 0.00440 0.01285 0.02200 D57 D58 D59 D60 D61 1 0.01073 0.02914 -0.02145 0.03835 -0.01224 D62 D63 D64 D65 D66 1 0.01437 0.01156 0.00815 0.00534 -0.05548 D67 D68 D69 D70 D71 1 -0.05449 0.01178 0.01278 0.00134 -0.00776 D72 D73 D74 D75 D76 1 -0.00744 -0.00574 -0.01484 -0.01453 -0.01029 D77 D78 D79 D80 D81 1 -0.01939 -0.01907 -0.00642 -0.00730 -0.00044 D82 1 0.00206 RFO step: Lambda0=5.490391655D-03 Lambda=-8.31475731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.094 Iteration 1 RMS(Cart)= 0.02314364 RMS(Int)= 0.00047201 Iteration 2 RMS(Cart)= 0.00053513 RMS(Int)= 0.00007579 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95308 0.00159 0.00000 -0.00202 -0.00200 2.95108 R2 2.97194 -0.00074 0.00000 0.00280 0.00284 2.97479 R3 2.04438 -0.00008 0.00000 -0.00007 -0.00007 2.04431 R4 2.04667 -0.00013 0.00000 -0.00018 -0.00018 2.04650 R5 2.82596 0.00012 0.00000 -0.00054 -0.00054 2.82542 R6 2.03907 0.00000 0.00000 0.00018 0.00018 2.03925 R7 2.96360 0.00030 0.00000 0.00001 -0.00002 2.96358 R8 2.96569 0.00108 0.00000 -0.00060 -0.00060 2.96509 R9 2.81896 0.00002 0.00000 0.00048 0.00047 2.81943 R10 2.03930 0.00003 0.00000 0.00019 0.00019 2.03948 R11 2.95914 0.00040 0.00000 -0.00242 -0.00241 2.95673 R12 2.04481 0.00003 0.00000 0.00041 0.00041 2.04522 R13 2.04720 -0.00031 0.00000 -0.00011 -0.00011 2.04708 R14 2.49093 0.00005 0.00000 -0.00012 -0.00014 2.49079 R15 2.80411 -0.00001 0.00000 0.00007 0.00007 2.80417 R16 2.80383 -0.00005 0.00000 0.00025 0.00025 2.80408 R17 2.04569 0.00001 0.00000 0.00022 0.00022 2.04590 R18 2.04525 0.00001 0.00000 0.00000 0.00000 2.04525 R19 2.90739 0.00060 0.00000 -0.00093 -0.00095 2.90643 R20 2.04321 0.00003 0.00000 0.00004 0.00004 2.04325 R21 2.04800 -0.00049 0.00000 0.00001 0.00001 2.04801 R22 2.64161 0.00000 0.00000 -0.00019 -0.00019 2.64142 R23 2.24553 0.00001 0.00000 -0.00001 -0.00001 2.24553 R24 2.64213 0.00001 0.00000 0.00007 0.00007 2.64221 R25 2.24584 -0.00001 0.00000 -0.00002 -0.00002 2.24582 A1 1.87436 0.00027 0.00000 0.00355 0.00310 1.87746 A2 1.92987 -0.00011 0.00000 0.00770 0.00779 1.93766 A3 1.91157 0.00023 0.00000 -0.01034 -0.01020 1.90138 A4 1.93378 -0.00032 0.00000 0.00279 0.00286 1.93665 A5 1.92304 0.00003 0.00000 -0.00269 -0.00257 1.92047 A6 1.89136 -0.00009 0.00000 -0.00118 -0.00122 1.89014 A7 1.78215 0.00023 0.00000 0.00822 0.00813 1.79028 A8 1.98968 -0.00016 0.00000 -0.00183 -0.00170 1.98797 A9 1.79038 0.00083 0.00000 -0.00467 -0.00478 1.78560 A10 1.95843 0.00020 0.00000 -0.00237 -0.00237 1.95605 A11 1.95993 -0.00082 0.00000 0.00013 0.00022 1.96015 A12 1.96910 -0.00022 0.00000 0.00094 0.00093 1.97003 A13 1.83947 0.00026 0.00000 -0.01081 -0.01093 1.82854 A14 1.93710 0.00002 0.00000 -0.00200 -0.00189 1.93521 A15 1.92163 0.00026 0.00000 0.01389 0.01381 1.93544 A16 2.00274 -0.00006 0.00000 0.00118 0.00115 2.00389 A17 1.79445 -0.00056 0.00000 0.00179 0.00191 1.79636 A18 1.96004 0.00007 0.00000 -0.00346 -0.00349 1.95655 A19 1.94053 0.00001 0.00000 0.00287 0.00237 1.94290 A20 1.91641 0.00010 0.00000 -0.00570 -0.00561 1.91080 A21 1.93210 -0.00030 0.00000 0.00513 0.00519 1.93729 A22 1.89627 0.00025 0.00000 -0.01296 -0.01282 1.88345 A23 1.89700 0.00011 0.00000 0.01057 0.01065 1.90765 A24 1.88012 -0.00016 0.00000 -0.00022 -0.00023 1.87989 A25 2.04853 -0.00003 0.00000 0.00253 0.00245 2.05097 A26 2.29735 0.00031 0.00000 -0.00139 -0.00134 2.29601 A27 1.90498 -0.00002 0.00000 0.00016 0.00018 1.90515 A28 2.00089 0.00031 0.00000 -0.00205 -0.00214 1.99874 A29 2.36529 -0.00025 0.00000 0.00088 0.00091 2.36621 A30 1.91005 0.00003 0.00000 -0.00015 -0.00016 1.90989 A31 1.86231 0.00005 0.00000 -0.00147 -0.00145 1.86085 A32 1.98088 -0.00031 0.00000 -0.00106 -0.00100 1.97989 A33 1.86795 0.00046 0.00000 0.00402 0.00389 1.87184 A34 1.88350 0.00008 0.00000 -0.00108 -0.00110 1.88240 A35 1.90470 0.00013 0.00000 0.00040 0.00049 1.90519 A36 1.96114 -0.00037 0.00000 -0.00082 -0.00083 1.96030 A37 1.89989 0.00009 0.00000 0.00029 0.00025 1.90015 A38 1.99088 -0.00026 0.00000 -0.00014 -0.00011 1.99076 A39 1.83938 0.00026 0.00000 0.00057 0.00056 1.83994 A40 1.97004 -0.00004 0.00000 -0.00046 -0.00041 1.96963 A41 1.88420 0.00005 0.00000 -0.00133 -0.00136 1.88283 A42 1.87180 -0.00008 0.00000 0.00106 0.00106 1.87286 A43 1.83827 -0.00002 0.00000 0.00009 0.00009 1.83836 A44 2.30091 0.00002 0.00000 -0.00015 -0.00015 2.30076 A45 2.14396 0.00000 0.00000 0.00006 0.00006 2.14402 A46 1.84081 -0.00002 0.00000 -0.00006 -0.00007 1.84075 A47 2.29868 0.00002 0.00000 0.00001 0.00002 2.29870 A48 2.14364 0.00000 0.00000 0.00004 0.00004 2.14368 A49 1.93030 0.00003 0.00000 0.00001 0.00001 1.93031 D1 -1.11820 0.00053 0.00000 0.03466 0.03467 -1.08353 D2 3.04885 0.00021 0.00000 0.03313 0.03313 3.08198 D3 0.91428 0.00001 0.00000 0.03609 0.03610 0.95038 D4 0.99361 0.00023 0.00000 0.04483 0.04482 1.03842 D5 -1.12253 -0.00008 0.00000 0.04330 0.04328 -1.07925 D6 3.02609 -0.00028 0.00000 0.04627 0.04625 3.07234 D7 3.07673 0.00020 0.00000 0.04162 0.04165 3.11838 D8 0.96059 -0.00011 0.00000 0.04009 0.04012 1.00071 D9 -1.17397 -0.00031 0.00000 0.04306 0.04308 -1.13089 D10 0.24736 -0.00043 0.00000 -0.05258 -0.05261 0.19475 D11 2.34641 -0.00004 0.00000 -0.07069 -0.07073 2.27568 D12 -1.86310 -0.00036 0.00000 -0.07137 -0.07136 -1.93446 D13 -1.86198 -0.00027 0.00000 -0.06587 -0.06585 -1.92783 D14 0.23707 0.00012 0.00000 -0.08398 -0.08398 0.15309 D15 2.31075 -0.00020 0.00000 -0.08466 -0.08460 2.22614 D16 2.32828 0.00003 0.00000 -0.06445 -0.06449 2.26379 D17 -1.85585 0.00041 0.00000 -0.08256 -0.08262 -1.93848 D18 0.21782 0.00009 0.00000 -0.08324 -0.08324 0.13457 D19 1.00473 -0.00029 0.00000 0.00327 0.00313 1.00786 D20 -1.83322 -0.00149 0.00000 -0.00287 -0.00297 -1.83619 D21 -3.14086 -0.00023 0.00000 0.00497 0.00491 -3.13595 D22 0.30437 -0.00143 0.00000 -0.00117 -0.00118 0.30319 D23 -0.90106 -0.00105 0.00000 0.00438 0.00437 -0.89669 D24 2.54418 -0.00225 0.00000 -0.00176 -0.00173 2.54245 D25 -1.43294 0.00175 0.00000 0.00095 0.00109 -1.43185 D26 2.63292 0.00191 0.00000 0.00143 0.00152 2.63443 D27 0.58444 0.00198 0.00000 -0.00016 -0.00008 0.58436 D28 0.46763 0.00213 0.00000 0.00802 0.00804 0.47567 D29 -1.74970 0.00229 0.00000 0.00851 0.00846 -1.74124 D30 2.48501 0.00236 0.00000 0.00691 0.00686 2.49188 D31 2.70181 0.00152 0.00000 0.00568 0.00574 2.70755 D32 0.48447 0.00169 0.00000 0.00616 0.00617 0.49064 D33 -1.56400 0.00176 0.00000 0.00457 0.00457 -1.55943 D34 0.79611 -0.00014 0.00000 0.04222 0.04218 0.83829 D35 -1.31482 -0.00043 0.00000 0.05598 0.05595 -1.25887 D36 2.92707 -0.00045 0.00000 0.05755 0.05751 2.98458 D37 2.97425 -0.00003 0.00000 0.03535 0.03535 3.00961 D38 0.86333 -0.00032 0.00000 0.04911 0.04912 0.91245 D39 -1.17797 -0.00033 0.00000 0.05069 0.05068 -1.12728 D40 -1.12771 0.00026 0.00000 0.03953 0.03955 -1.08816 D41 3.04455 -0.00003 0.00000 0.05328 0.05332 3.09787 D42 1.00325 -0.00004 0.00000 0.05486 0.05488 1.05813 D43 -1.05476 0.00041 0.00000 -0.00614 -0.00599 -1.06075 D44 1.94326 0.00133 0.00000 -0.01978 -0.01967 1.92359 D45 3.09194 0.00024 0.00000 0.00344 0.00350 3.09545 D46 -0.19322 0.00116 0.00000 -0.01020 -0.01018 -0.20340 D47 0.95853 0.00056 0.00000 0.00582 0.00586 0.96439 D48 -2.32663 0.00148 0.00000 -0.00782 -0.00783 -2.33446 D49 2.69213 0.00138 0.00000 0.00190 0.00180 2.69393 D50 -1.51884 0.00133 0.00000 -0.00102 -0.00109 -1.51993 D51 0.65487 0.00098 0.00000 0.00018 0.00005 0.65492 D52 0.73895 0.00126 0.00000 0.00784 0.00785 0.74679 D53 2.81116 0.00121 0.00000 0.00492 0.00495 2.81611 D54 -1.29832 0.00086 0.00000 0.00613 0.00609 -1.29223 D55 -1.42303 0.00165 0.00000 0.00715 0.00714 -1.41590 D56 0.64918 0.00160 0.00000 0.00423 0.00424 0.65342 D57 2.82289 0.00125 0.00000 0.00544 0.00538 2.82827 D58 0.11623 -0.00038 0.00000 -0.01065 -0.01064 0.10559 D59 -2.91886 -0.00104 0.00000 -0.00066 -0.00064 -2.91949 D60 3.01898 0.00062 0.00000 -0.00619 -0.00620 3.01279 D61 -0.01610 -0.00004 0.00000 0.00380 0.00380 -0.01230 D62 2.88184 0.00109 0.00000 0.00312 0.00306 2.88489 D63 -0.24917 0.00100 0.00000 0.00358 0.00354 -0.24563 D64 0.02515 -0.00002 0.00000 -0.00299 -0.00299 0.02216 D65 -3.10586 -0.00011 0.00000 -0.00252 -0.00250 -3.10836 D66 -3.00215 -0.00082 0.00000 0.01006 0.01011 -2.99204 D67 0.12917 -0.00084 0.00000 0.01012 0.01016 0.13933 D68 0.00110 0.00008 0.00000 -0.00320 -0.00321 -0.00211 D69 3.13241 0.00007 0.00000 -0.00314 -0.00316 3.12925 D70 0.55205 -0.00179 0.00000 -0.01209 -0.01213 0.53992 D71 2.78122 -0.00209 0.00000 -0.01239 -0.01239 2.76884 D72 -1.43621 -0.00217 0.00000 -0.01221 -0.01221 -1.44842 D73 -1.45701 -0.00216 0.00000 -0.01269 -0.01273 -1.46974 D74 0.77216 -0.00245 0.00000 -0.01299 -0.01298 0.75918 D75 2.83791 -0.00253 0.00000 -0.01282 -0.01281 2.82510 D76 2.73774 -0.00211 0.00000 -0.01109 -0.01115 2.72660 D77 -1.31627 -0.00240 0.00000 -0.01139 -0.01141 -1.32767 D78 0.74948 -0.00248 0.00000 -0.01122 -0.01123 0.73825 D79 0.01543 -0.00010 0.00000 0.00123 0.00125 0.01668 D80 -3.11705 -0.00008 0.00000 0.00118 0.00120 -3.11585 D81 -0.02450 0.00008 0.00000 0.00090 0.00089 -0.02361 D82 3.10768 0.00016 0.00000 0.00049 0.00046 3.10815 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.120658 0.001800 NO RMS Displacement 0.023128 0.001200 NO Predicted change in Energy=-4.138285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035901 -0.146731 0.127855 2 6 0 0.044776 0.050882 1.674845 3 6 0 2.487421 0.070503 0.695039 4 6 0 1.416352 0.037228 -0.451102 5 1 0 -0.429869 -1.123658 -0.118508 6 1 0 -0.698707 0.601937 -0.288063 7 1 0 1.652681 -0.793302 -1.103568 8 1 0 1.488972 0.946432 -1.035521 9 6 0 0.953466 -1.058562 2.097793 10 6 0 2.155894 -1.099479 1.559459 11 1 0 3.486872 0.064022 0.287813 12 1 0 -0.911753 0.003546 2.172160 13 6 0 2.247704 1.288426 1.647549 14 1 0 2.671170 1.019279 2.606902 15 1 0 2.731771 2.197310 1.314410 16 6 0 0.726385 1.457980 1.797000 17 1 0 0.450401 2.005714 2.687454 18 1 0 0.369679 2.025863 0.945646 19 6 0 2.784589 -2.410696 1.854883 20 6 0 0.681227 -2.347923 2.780000 21 8 0 1.839702 -3.111965 2.609336 22 8 0 3.840272 -2.868180 1.557803 23 8 0 -0.275222 -2.748874 3.360370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561646 0.000000 3 C 2.595389 2.631904 0.000000 4 C 1.574190 2.530031 1.569056 0.000000 5 H 1.081801 2.195666 3.255528 2.206084 0.000000 6 H 1.082960 2.170124 3.376437 2.195211 1.754623 7 H 2.187640 3.319275 2.162854 1.082286 2.327336 8 H 2.207644 3.199031 2.181511 1.083269 2.967851 9 C 2.385568 1.495148 2.365487 2.812807 2.613396 10 C 2.785890 2.406961 1.491976 2.425156 3.082584 11 H 3.532696 3.711072 1.079248 2.198583 4.112972 12 H 2.229098 1.079125 3.706852 3.507522 2.598068 13 C 3.095803 2.526886 1.564632 2.580888 4.013291 14 H 3.851427 2.950333 2.142232 3.448244 4.651503 15 H 3.816078 3.457891 2.228595 3.084366 4.803962 16 C 2.437668 1.568259 2.498131 2.747464 3.416278 17 H 3.379505 2.238587 3.444446 3.828647 4.294330 18 H 2.356574 2.130221 2.893280 2.645960 3.419237 19 C 4.007909 3.687595 2.754977 3.630699 3.985408 20 C 3.520425 2.716745 3.668540 4.082814 3.336870 21 O 4.297470 3.754815 3.769904 4.411680 4.067609 22 O 4.947298 4.789615 3.348197 4.283980 4.907900 23 O 4.156631 3.283600 4.762885 5.015088 3.842894 6 7 8 9 10 6 H 0.000000 7 H 2.853203 0.000000 8 H 2.337372 1.748744 0.000000 9 C 3.343537 3.287548 3.758248 0.000000 10 C 3.802223 2.727394 3.371121 1.318071 0.000000 11 H 4.259115 2.456665 2.553716 3.309739 2.177687 12 H 2.540897 4.235762 4.116033 2.147706 3.317004 13 C 3.591546 3.500898 2.809181 2.717743 2.391292 14 H 4.462182 4.253276 3.830163 2.743561 2.419046 15 H 4.108687 3.994347 2.937928 3.791671 3.355667 16 C 2.666681 3.786765 2.977650 2.544607 2.939475 17 H 3.484931 4.863313 4.007650 3.160785 3.717970 18 H 2.165884 3.713902 2.518534 3.343939 3.651724 19 C 5.079521 3.556629 4.615558 2.289167 1.483855 20 C 4.474249 4.294493 5.105236 1.483904 2.285383 21 O 5.350842 4.381418 5.466130 2.294244 2.291794 22 O 6.004270 4.021637 5.177375 3.449631 2.442424 23 O 4.971755 5.240975 6.007623 2.441502 3.445883 11 12 13 14 15 11 H 0.000000 12 H 4.785637 0.000000 13 C 2.209883 3.450841 0.000000 14 H 2.637434 3.749407 1.082646 0.000000 15 H 2.484954 4.338617 1.082300 1.749848 0.000000 16 C 3.441083 2.222525 1.538017 2.151880 2.191135 17 H 4.329966 2.475816 2.196863 2.431328 2.669571 18 H 3.741452 2.690012 2.136226 3.011618 2.396844 19 C 3.012165 4.426305 3.743626 3.513279 4.639895 20 C 4.460955 2.904558 4.118171 3.915085 5.197291 21 O 4.264918 4.179477 4.522714 4.214086 5.537240 22 O 3.214898 5.586231 4.452156 4.192821 5.191070 23 O 5.613051 3.064773 5.059517 4.842305 6.139438 16 17 18 19 20 16 C 0.000000 17 H 1.081244 0.000000 18 H 1.083759 1.743794 0.000000 19 C 4.382489 5.064216 5.132403 0.000000 20 C 3.931059 4.360734 4.753096 2.298677 0.000000 21 O 4.773234 5.303479 5.596973 1.397780 1.398196 22 O 5.335650 6.043358 6.030871 1.188282 3.426952 23 O 4.598365 4.856485 5.389332 3.426850 1.188438 21 22 23 21 O 0.000000 22 O 2.273199 0.000000 23 O 2.273498 4.494527 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 -1.570496 0.771871 1.373480 2 6 0 -1.113551 1.290890 -0.026719 3 6 0 -1.066989 -1.340517 -0.047909 4 6 0 -1.695957 -0.794636 1.281884 5 1 0 -0.866232 1.059396 2.142657 6 1 0 -2.532465 1.207728 1.613161 7 1 0 -1.167825 -1.248094 2.110615 8 1 0 -2.732006 -1.105250 1.341825 9 6 0 0.220843 0.638120 -0.196282 10 6 0 0.266721 -0.677855 -0.137848 11 1 0 -1.037450 -2.419357 -0.044923 12 1 0 -1.050732 2.365996 -0.095359 13 6 0 -1.823221 -0.775742 -1.295794 14 1 0 -1.118671 -0.790522 -2.117690 15 1 0 -2.681547 -1.368774 -1.583826 16 6 0 -2.199727 0.681624 -0.979847 17 1 0 -2.386300 1.269140 -1.868162 18 1 0 -3.116596 0.670630 -0.402123 19 6 0 1.678792 -1.117656 -0.017616 20 6 0 1.599803 1.178107 -0.102179 21 8 0 2.433390 0.058935 -0.015356 22 8 0 2.167545 -2.196904 0.073797 23 8 0 2.013131 2.292203 -0.083841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848692 0.8008488 0.6120932 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8397334089 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701154465 A.U. after 12 cycles Convg = 0.7676D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002573669 0.001220381 -0.001682603 2 6 0.000529894 0.000786761 0.000656873 3 6 0.001881796 0.000553170 0.002224998 4 6 -0.000518289 -0.000875812 -0.000682721 5 1 0.000669301 -0.000245288 0.000297536 6 1 -0.000441015 -0.000976587 -0.000692003 7 1 0.000076145 0.000981672 -0.001273365 8 1 -0.000653003 0.000197757 0.000869648 9 6 -0.001737508 -0.002483754 -0.002601808 10 6 -0.004542629 -0.001726818 -0.004129623 11 1 0.000508988 -0.002429913 0.001208155 12 1 -0.001582784 0.000713852 -0.002973554 13 6 0.001255005 -0.002202331 0.001522788 14 1 0.002376424 0.004329344 0.000171707 15 1 -0.002351160 -0.000468981 -0.004728348 16 6 -0.000899440 0.000116926 -0.001292834 17 1 0.002159078 -0.004426498 0.003423937 18 1 -0.001688268 0.003942156 0.004020071 19 6 0.001828415 0.001556501 0.002740361 20 6 0.000665228 0.001565289 0.003218570 21 8 0.000206720 0.000226322 0.000438776 22 8 -0.000173121 -0.000178724 -0.000355338 23 8 -0.000143445 -0.000175424 -0.000381224 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728348 RMS 0.001964219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002485575 RMS 0.000913562 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- 0.00450 0.00507 0.00673 0.01514 0.01519 Eigenvalues --- 0.02200 0.02356 0.02435 0.03138 0.03279 Eigenvalues --- 0.04615 0.04662 0.04698 0.04784 0.04950 Eigenvalues --- 0.05009 0.05034 0.05674 0.05835 0.06956 Eigenvalues --- 0.07767 0.07770 0.08279 0.08289 0.09006 Eigenvalues --- 0.09050 0.09434 0.09747 0.11111 0.11201 Eigenvalues --- 0.11573 0.12412 0.14489 0.15285 0.21480 Eigenvalues --- 0.22122 0.23105 0.23471 0.23944 0.25060 Eigenvalues --- 0.25598 0.26360 0.27533 0.27899 0.28844 Eigenvalues --- 0.29936 0.33837 0.35212 0.36260 0.36807 Eigenvalues --- 0.36968 0.37121 0.37373 0.37675 0.37790 Eigenvalues --- 0.37830 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59559 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00592 -0.00497 0.00015 0.00074 0.00338 R6 R7 R8 R9 R10 1 -0.00073 0.00293 0.00525 -0.00108 -0.00081 R11 R12 R13 R14 R15 1 0.01130 -0.00122 0.00031 0.00111 -0.00022 R16 R17 R18 R19 R20 1 -0.00062 -0.00081 -0.00035 -0.00370 -0.00026 R21 R22 R23 R24 R25 1 0.00016 0.00030 0.00001 -0.00040 0.00012 A1 A2 A3 A4 A5 1 -0.01320 -0.02136 0.03137 -0.00743 0.00644 A6 A7 A8 A9 A10 1 0.00508 -0.03191 0.01005 0.00664 0.00460 A11 A12 A13 A14 A15 1 0.00891 -0.00043 0.02721 0.00343 -0.03695 A16 A17 A18 A19 A20 1 0.00076 -0.00881 0.01254 -0.00445 0.01628 A21 A22 A23 A24 A25 1 -0.01525 0.03596 -0.03196 0.00112 -0.00484 A26 A27 A28 A29 A30 1 -0.00423 -0.00114 0.00238 -0.00071 0.00054 A31 A32 A33 A34 A35 1 0.00093 0.01106 -0.01853 0.00154 -0.00444 A36 A37 A38 A39 A40 1 0.00869 -0.00732 0.00832 -0.00667 0.00923 A41 A42 A43 A44 A45 1 -0.00077 -0.00424 -0.00009 0.00031 -0.00022 A46 A47 A48 A49 D1 1 0.00079 -0.00054 -0.00025 -0.00029 -0.11629 D2 D3 D4 D5 D6 1 -0.10633 -0.11558 -0.14695 -0.13700 -0.14625 D7 D8 D9 D10 D11 1 -0.13386 -0.12390 -0.13315 0.17108 0.22344 D12 D13 D14 D15 D16 1 0.22574 0.21040 0.26277 0.26507 0.20463 D17 D18 D19 D20 D21 1 0.25700 0.25930 -0.00549 0.04262 -0.01092 D22 D23 D24 D25 D26 1 0.03719 -0.00014 0.04797 -0.03785 -0.05056 D27 D28 D29 D30 D31 1 -0.04558 -0.06762 -0.08033 -0.07535 -0.05404 D32 D33 D34 D35 D36 1 -0.06675 -0.06177 -0.12858 -0.16892 -0.17300 D37 D38 D39 D40 D41 1 -0.10817 -0.14850 -0.15259 -0.11655 -0.15689 D42 D43 D44 D45 D46 1 -0.16097 0.00859 0.02933 -0.01544 0.00531 D47 D48 D49 D50 D51 1 -0.02530 -0.00455 -0.04923 -0.04036 -0.03545 D52 D53 D54 D55 D56 1 -0.06119 -0.05232 -0.04742 -0.06334 -0.05446 D57 D58 D59 D60 D61 1 -0.04956 0.04132 0.02612 0.00306 -0.01215 D62 D63 D64 D65 D66 1 -0.03452 -0.03476 0.01101 0.01077 -0.01134 D67 D68 D69 D70 D71 1 -0.01252 0.00880 0.00761 0.08253 0.09471 D72 D73 D74 D75 D76 1 0.09444 0.09350 0.10567 0.10540 0.08904 D77 D78 D79 D80 D81 1 0.10122 0.10095 -0.00156 -0.00051 -0.00528 D82 1 -0.00506 RFO step: Lambda0=5.599753871D-03 Lambda=-8.29582521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.126 Iteration 1 RMS(Cart)= 0.02305744 RMS(Int)= 0.00047628 Iteration 2 RMS(Cart)= 0.00053976 RMS(Int)= 0.00007487 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95108 0.00177 0.00000 0.00199 0.00201 2.95309 R2 2.97479 -0.00084 0.00000 -0.00312 -0.00308 2.97171 R3 2.04431 -0.00009 0.00000 0.00007 0.00007 2.04438 R4 2.04650 -0.00014 0.00000 0.00016 0.00016 2.04666 R5 2.82542 0.00014 0.00000 0.00046 0.00046 2.82588 R6 2.03925 0.00000 0.00000 -0.00017 -0.00017 2.03908 R7 2.96358 0.00033 0.00000 0.00002 -0.00001 2.96357 R8 2.96509 0.00121 0.00000 0.00043 0.00043 2.96551 R9 2.81943 0.00003 0.00000 -0.00048 -0.00049 2.81894 R10 2.03948 0.00003 0.00000 -0.00018 -0.00018 2.03930 R11 2.95673 0.00048 0.00000 0.00222 0.00223 2.95895 R12 2.04522 0.00003 0.00000 -0.00042 -0.00042 2.04480 R13 2.04708 -0.00035 0.00000 0.00011 0.00011 2.04719 R14 2.49079 0.00007 0.00000 0.00006 0.00005 2.49084 R15 2.80417 -0.00001 0.00000 -0.00006 -0.00007 2.80410 R16 2.80408 -0.00006 0.00000 -0.00027 -0.00026 2.80381 R17 2.04590 0.00001 0.00000 -0.00019 -0.00019 2.04572 R18 2.04525 0.00001 0.00000 0.00002 0.00002 2.04527 R19 2.90643 0.00065 0.00000 0.00134 0.00132 2.90775 R20 2.04325 0.00003 0.00000 -0.00005 -0.00005 2.04321 R21 2.04801 -0.00054 0.00000 -0.00005 -0.00005 2.04796 R22 2.64142 0.00000 0.00000 0.00021 0.00022 2.64164 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64221 0.00001 0.00000 -0.00004 -0.00004 2.64217 R25 2.24582 -0.00001 0.00000 0.00002 0.00002 2.24584 A1 1.87746 0.00025 0.00000 -0.00232 -0.00275 1.87471 A2 1.93766 -0.00014 0.00000 -0.00813 -0.00804 1.92962 A3 1.90138 0.00031 0.00000 0.01009 0.01022 1.91160 A4 1.93665 -0.00036 0.00000 -0.00312 -0.00305 1.93360 A5 1.92047 0.00004 0.00000 0.00261 0.00272 1.92318 A6 1.89014 -0.00009 0.00000 0.00119 0.00115 1.89129 A7 1.79028 0.00020 0.00000 -0.00759 -0.00767 1.78261 A8 1.98797 -0.00015 0.00000 0.00125 0.00138 1.98935 A9 1.78560 0.00090 0.00000 0.00551 0.00539 1.79099 A10 1.95605 0.00022 0.00000 0.00258 0.00257 1.95863 A11 1.96015 -0.00086 0.00000 -0.00111 -0.00103 1.95913 A12 1.97003 -0.00023 0.00000 -0.00100 -0.00101 1.96902 A13 1.82854 0.00031 0.00000 0.01150 0.01137 1.83992 A14 1.93521 0.00002 0.00000 0.00194 0.00205 1.93725 A15 1.93544 0.00024 0.00000 -0.01404 -0.01412 1.92132 A16 2.00389 -0.00005 0.00000 -0.00134 -0.00137 2.00252 A17 1.79636 -0.00063 0.00000 -0.00213 -0.00200 1.79436 A18 1.95655 0.00010 0.00000 0.00354 0.00351 1.96006 A19 1.94290 0.00000 0.00000 -0.00193 -0.00243 1.94047 A20 1.91080 0.00013 0.00000 0.00561 0.00570 1.91650 A21 1.93729 -0.00036 0.00000 -0.00533 -0.00528 1.93201 A22 1.88345 0.00033 0.00000 0.01288 0.01302 1.89647 A23 1.90765 0.00008 0.00000 -0.01083 -0.01074 1.89691 A24 1.87989 -0.00017 0.00000 0.00019 0.00018 1.88007 A25 2.05097 -0.00006 0.00000 -0.00245 -0.00253 2.04844 A26 2.29601 0.00032 0.00000 0.00203 0.00208 2.29810 A27 1.90515 -0.00002 0.00000 -0.00014 -0.00012 1.90503 A28 1.99874 0.00034 0.00000 0.00255 0.00245 2.00119 A29 2.36621 -0.00026 0.00000 -0.00093 -0.00092 2.36529 A30 1.90989 0.00002 0.00000 0.00019 0.00017 1.91007 A31 1.86085 0.00006 0.00000 0.00163 0.00164 1.86249 A32 1.97989 -0.00030 0.00000 0.00049 0.00056 1.98044 A33 1.87184 0.00043 0.00000 -0.00322 -0.00335 1.86849 A34 1.88240 0.00008 0.00000 0.00116 0.00114 1.88354 A35 1.90519 0.00013 0.00000 -0.00046 -0.00037 1.90481 A36 1.96030 -0.00036 0.00000 0.00045 0.00044 1.96074 A37 1.90015 0.00009 0.00000 0.00009 0.00006 1.90021 A38 1.99076 -0.00025 0.00000 -0.00039 -0.00036 1.99040 A39 1.83994 0.00025 0.00000 -0.00026 -0.00027 1.83967 A40 1.96963 -0.00002 0.00000 0.00003 0.00008 1.96971 A41 1.88283 0.00006 0.00000 0.00151 0.00147 1.88430 A42 1.87286 -0.00010 0.00000 -0.00090 -0.00090 1.87196 A43 1.83836 -0.00002 0.00000 -0.00012 -0.00012 1.83824 A44 2.30076 0.00003 0.00000 0.00017 0.00017 2.30092 A45 2.14402 -0.00001 0.00000 -0.00005 -0.00005 2.14398 A46 1.84075 -0.00002 0.00000 0.00002 0.00001 1.84076 A47 2.29870 0.00003 0.00000 0.00002 0.00003 2.29873 A48 2.14368 0.00000 0.00000 -0.00004 -0.00003 2.14365 A49 1.93031 0.00004 0.00000 0.00001 0.00001 1.93032 D1 -1.08353 0.00039 0.00000 -0.03412 -0.03411 -1.11764 D2 3.08198 0.00008 0.00000 -0.03295 -0.03295 3.04904 D3 0.95038 -0.00015 0.00000 -0.03605 -0.03604 0.91434 D4 1.03842 0.00003 0.00000 -0.04440 -0.04441 0.99401 D5 -1.07925 -0.00029 0.00000 -0.04323 -0.04325 -1.12250 D6 3.07234 -0.00052 0.00000 -0.04633 -0.04634 3.02599 D7 3.11838 0.00003 0.00000 -0.04151 -0.04148 3.07690 D8 1.00071 -0.00029 0.00000 -0.04034 -0.04032 0.96039 D9 -1.13089 -0.00052 0.00000 -0.04344 -0.04341 -1.17430 D10 0.19475 -0.00021 0.00000 0.05231 0.05229 0.24704 D11 2.27568 0.00029 0.00000 0.07073 0.07069 2.34637 D12 -1.93446 -0.00006 0.00000 0.07124 0.07126 -1.86320 D13 -1.92783 0.00003 0.00000 0.06571 0.06573 -1.86210 D14 0.15309 0.00052 0.00000 0.08413 0.08413 0.23723 D15 2.22614 0.00017 0.00000 0.08464 0.08470 2.31084 D16 2.26379 0.00034 0.00000 0.06454 0.06449 2.32828 D17 -1.93848 0.00083 0.00000 0.08295 0.08289 -1.85558 D18 0.13457 0.00048 0.00000 0.08346 0.08346 0.21803 D19 1.00786 -0.00032 0.00000 -0.00346 -0.00361 1.00425 D20 -1.83619 -0.00148 0.00000 -0.00070 -0.00080 -1.83699 D21 -3.13595 -0.00026 0.00000 -0.00534 -0.00540 -3.14134 D22 0.30319 -0.00142 0.00000 -0.00258 -0.00259 0.30060 D23 -0.89669 -0.00112 0.00000 -0.00546 -0.00547 -0.90216 D24 2.54245 -0.00228 0.00000 -0.00270 -0.00267 2.53978 D25 -1.43185 0.00178 0.00000 0.00084 0.00099 -1.43086 D26 2.63443 0.00193 0.00000 0.00103 0.00111 2.63554 D27 0.58436 0.00202 0.00000 0.00250 0.00258 0.58694 D28 0.47567 0.00214 0.00000 -0.00544 -0.00543 0.47024 D29 -1.74124 0.00229 0.00000 -0.00526 -0.00531 -1.74655 D30 2.49188 0.00238 0.00000 -0.00379 -0.00384 2.48804 D31 2.70755 0.00151 0.00000 -0.00368 -0.00362 2.70393 D32 0.49064 0.00166 0.00000 -0.00350 -0.00350 0.48714 D33 -1.55943 0.00175 0.00000 -0.00203 -0.00203 -1.56146 D34 0.83829 -0.00034 0.00000 -0.04245 -0.04248 0.79580 D35 -1.25887 -0.00071 0.00000 -0.05644 -0.05646 -1.31533 D36 2.98458 -0.00073 0.00000 -0.05799 -0.05803 2.92655 D37 3.00961 -0.00018 0.00000 -0.03556 -0.03555 2.97406 D38 0.91245 -0.00056 0.00000 -0.04954 -0.04953 0.86293 D39 -1.12728 -0.00058 0.00000 -0.05109 -0.05109 -1.17837 D40 -1.08816 0.00013 0.00000 -0.03987 -0.03984 -1.12800 D41 3.09787 -0.00024 0.00000 -0.05385 -0.05381 3.04406 D42 1.05813 -0.00026 0.00000 -0.05540 -0.05538 1.00276 D43 -1.06075 0.00045 0.00000 0.00637 0.00652 -1.05423 D44 1.92359 0.00142 0.00000 0.02335 0.02346 1.94705 D45 3.09545 0.00024 0.00000 -0.00341 -0.00334 3.09211 D46 -0.20340 0.00120 0.00000 0.01357 0.01359 -0.18980 D47 0.96439 0.00058 0.00000 -0.00556 -0.00553 0.95886 D48 -2.33446 0.00155 0.00000 0.01142 0.01141 -2.32305 D49 2.69393 0.00135 0.00000 0.00067 0.00057 2.69451 D50 -1.51993 0.00131 0.00000 0.00345 0.00338 -1.51655 D51 0.65492 0.00096 0.00000 0.00197 0.00184 0.65675 D52 0.74679 0.00122 0.00000 -0.00581 -0.00581 0.74098 D53 2.81611 0.00118 0.00000 -0.00303 -0.00300 2.81311 D54 -1.29223 0.00082 0.00000 -0.00451 -0.00455 -1.29677 D55 -1.41590 0.00163 0.00000 -0.00477 -0.00478 -1.42068 D56 0.65342 0.00159 0.00000 -0.00198 -0.00197 0.65145 D57 2.82827 0.00124 0.00000 -0.00346 -0.00352 2.82475 D58 0.10559 -0.00035 0.00000 0.01036 0.01038 0.11597 D59 -2.91949 -0.00103 0.00000 -0.00205 -0.00203 -2.92152 D60 3.01279 0.00062 0.00000 0.00866 0.00865 3.02143 D61 -0.01230 -0.00006 0.00000 -0.00376 -0.00375 -0.01606 D62 2.88489 0.00107 0.00000 -0.00015 -0.00021 2.88469 D63 -0.24563 0.00098 0.00000 -0.00081 -0.00085 -0.24648 D64 0.02216 -0.00001 0.00000 0.00277 0.00278 0.02494 D65 -3.10836 -0.00010 0.00000 0.00211 0.00213 -3.10623 D66 -2.99204 -0.00086 0.00000 -0.01318 -0.01313 -3.00517 D67 0.13933 -0.00088 0.00000 -0.01310 -0.01306 0.12627 D68 -0.00211 0.00010 0.00000 0.00335 0.00334 0.00123 D69 3.12925 0.00008 0.00000 0.00344 0.00341 3.13267 D70 0.53992 -0.00175 0.00000 0.00965 0.00961 0.54953 D71 2.76884 -0.00203 0.00000 0.00923 0.00924 2.77807 D72 -1.44842 -0.00212 0.00000 0.00913 0.00913 -1.43929 D73 -1.46974 -0.00211 0.00000 0.00968 0.00964 -1.46009 D74 0.75918 -0.00239 0.00000 0.00926 0.00927 0.76845 D75 2.82510 -0.00249 0.00000 0.00916 0.00917 2.83427 D76 2.72660 -0.00207 0.00000 0.00825 0.00819 2.73478 D77 -1.32767 -0.00234 0.00000 0.00783 0.00782 -1.31986 D78 0.73825 -0.00244 0.00000 0.00773 0.00771 0.74596 D79 0.01668 -0.00010 0.00000 -0.00153 -0.00151 0.01516 D80 -3.11585 -0.00008 0.00000 -0.00160 -0.00158 -3.11743 D81 -0.02361 0.00007 0.00000 -0.00058 -0.00060 -0.02421 D82 3.10815 0.00015 0.00000 0.00000 -0.00002 3.10813 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.122669 0.001800 NO RMS Displacement 0.023061 0.001200 NO Predicted change in Energy=-1.329499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032444 -0.163307 0.126728 2 6 0 0.044580 0.052575 1.672535 3 6 0 2.487374 0.062518 0.690984 4 6 0 1.412391 0.060622 -0.452282 5 1 0 -0.386935 -1.159842 -0.100497 6 1 0 -0.722850 0.551037 -0.304590 7 1 0 1.653136 -0.728388 -1.152544 8 1 0 1.469906 1.002557 -0.984306 9 6 0 0.950396 -1.057709 2.100277 10 6 0 2.149484 -1.105576 1.555048 11 1 0 3.486173 0.048184 0.282620 12 1 0 -0.912542 0.012650 2.169159 13 6 0 2.253605 1.280511 1.646814 14 1 0 2.669928 1.006493 2.607800 15 1 0 2.744416 2.187226 1.317611 16 6 0 0.731675 1.457534 1.788364 17 1 0 0.453945 2.012024 2.674052 18 1 0 0.379771 2.021540 0.932481 19 6 0 2.777837 -2.415036 1.858193 20 6 0 0.678148 -2.342421 2.791116 21 8 0 1.834523 -3.109697 2.620894 22 8 0 3.832128 -2.875866 1.561326 23 8 0 -0.276762 -2.737877 3.377775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562708 0.000000 3 C 2.592077 2.632638 0.000000 4 C 1.572560 2.527018 1.569282 0.000000 5 H 1.081840 2.190846 3.222151 2.202467 0.000000 6 H 1.083044 2.178632 3.396374 2.195808 1.755449 7 H 2.190213 3.343415 2.172574 1.082064 2.335561 8 H 2.202429 3.161143 2.173824 1.083328 2.984116 9 C 2.379249 1.495392 2.367133 2.824830 2.577265 10 C 2.772864 2.405356 1.491717 2.435713 3.029388 11 H 3.528412 3.711663 1.079151 2.200183 4.075177 12 H 2.230931 1.079033 3.707683 3.504221 2.608130 13 C 3.101821 2.527504 1.565811 2.569430 3.997608 14 H 3.850579 2.945697 2.144434 3.440955 4.623018 15 H 3.828074 3.460031 2.230048 3.070708 4.797838 16 C 2.443775 1.568256 2.496555 2.726761 3.416101 17 H 3.384892 2.238315 3.444990 3.807958 4.297201 18 H 2.364893 2.129990 2.887573 2.613249 3.431629 19 C 3.995739 3.687040 2.754092 3.651249 3.927818 20 C 3.514604 2.718205 3.669821 4.102848 3.300655 21 O 4.288081 3.755429 3.770108 4.435485 4.017808 22 O 4.934669 4.788910 3.346634 4.304963 4.848390 23 O 4.154203 3.285989 4.764609 5.035292 3.821087 6 7 8 9 10 6 H 0.000000 7 H 2.828651 0.000000 8 H 2.339672 1.748728 0.000000 9 C 3.342335 3.344120 3.745563 0.000000 10 C 3.801700 2.778432 3.369625 1.318096 0.000000 11 H 4.279433 2.454136 2.565397 3.310143 2.176459 12 H 2.538755 4.262106 4.074349 2.149640 3.317162 13 C 3.633097 3.497519 2.759390 2.715006 2.390121 14 H 4.494485 4.264254 3.787254 2.734100 2.416606 15 H 4.163001 3.974085 2.885591 3.789548 3.354529 16 C 2.705150 3.778397 2.905114 2.543930 2.938393 17 H 3.520175 4.857031 3.928713 3.162110 3.721082 18 H 2.215512 3.678436 2.429155 3.342326 3.646688 19 C 5.072478 3.629638 4.633619 2.289209 1.483715 20 C 4.462992 4.371288 5.105838 1.483867 2.285274 21 O 5.338501 4.465688 5.480972 2.294205 2.291665 22 O 5.997761 4.089591 5.206006 3.449716 2.442388 23 O 4.957395 5.318490 6.005785 2.441491 3.445781 11 12 13 14 15 11 H 0.000000 12 H 4.786333 0.000000 13 C 2.213341 3.450334 0.000000 14 H 2.644064 3.743558 1.082546 0.000000 15 H 2.489359 4.339038 1.082313 1.750505 0.000000 16 C 3.441045 2.221744 1.538715 2.152148 2.192072 17 H 4.332438 2.473803 2.197522 2.434351 2.667749 18 H 3.737137 2.689811 2.137908 3.013609 2.401525 19 C 3.008592 4.428234 3.738525 3.504342 4.634022 20 C 4.460107 2.909208 4.113044 3.900772 5.192146 21 O 4.262357 4.183239 4.516458 4.200130 5.530266 22 O 3.210116 5.587923 4.446855 4.185514 5.184343 23 O 5.612647 3.070890 5.054347 4.826608 6.134201 16 17 18 19 20 16 C 0.000000 17 H 1.081220 0.000000 18 H 1.083732 1.743176 0.000000 19 C 4.380462 5.066059 5.127463 0.000000 20 C 3.930400 4.361784 4.752654 2.298763 0.000000 21 O 4.771686 5.304794 5.594340 1.397894 1.398174 22 O 5.333171 6.044977 6.024849 1.188287 3.427031 23 O 4.598331 4.857027 5.390969 3.426942 1.188447 21 22 23 21 O 0.000000 22 O 2.273277 0.000000 23 O 2.273465 4.494609 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 -1.556404 0.770692 1.378994 2 6 0 -1.108909 1.294665 -0.023595 3 6 0 -1.070141 -1.337570 -0.048465 4 6 0 -1.728155 -0.788378 1.266090 5 1 0 -0.820616 1.022435 2.131070 6 1 0 -2.497107 1.231419 1.654304 7 1 0 -1.261459 -1.271085 2.114648 8 1 0 -2.777089 -1.059173 1.268477 9 6 0 0.224290 0.638979 -0.193457 10 6 0 0.264851 -0.676949 -0.129692 11 1 0 -1.040660 -2.416312 -0.044631 12 1 0 -1.046398 2.369797 -0.090635 13 6 0 -1.816176 -0.767948 -1.301751 14 1 0 -1.105108 -0.776741 -2.117968 15 1 0 -2.672267 -1.359414 -1.599537 16 6 0 -2.195014 0.687929 -0.978412 17 1 0 -2.383207 1.279439 -1.863701 18 1 0 -3.111454 0.674260 -0.400117 19 6 0 1.675307 -1.122419 -0.013161 20 6 0 1.605472 1.173574 -0.101771 21 8 0 2.434681 0.051232 -0.014293 22 8 0 2.160053 -2.203514 0.077840 23 8 0 2.023346 2.286023 -0.086120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864048 0.8003750 0.6118166 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9100993467 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701289970 A.U. after 12 cycles Convg = 0.8526D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002548241 0.000766090 -0.001390214 2 6 0.000725198 0.000657565 0.000586321 3 6 0.001567415 0.000702025 0.002199287 4 6 -0.000350545 -0.000365004 -0.000645071 5 1 0.000101022 0.000090564 -0.000175772 6 1 -0.000065245 -0.000398384 -0.000251041 7 1 0.000087426 0.000470037 -0.000544452 8 1 -0.000519450 -0.000232810 0.000149487 9 6 -0.001680504 -0.002424544 -0.002721675 10 6 -0.004157338 -0.001746106 -0.004022435 11 1 0.000505522 -0.002079843 0.001234179 12 1 -0.001543545 0.000415860 -0.002937942 13 6 0.001048768 -0.002400336 0.001649834 14 1 0.002440926 0.004380261 0.000194615 15 1 -0.002350633 -0.000457761 -0.004790448 16 6 -0.001081823 0.000151026 -0.001445920 17 1 0.002133739 -0.004466119 0.003495301 18 1 -0.001687242 0.004017924 0.003919861 19 6 0.001708451 0.001473801 0.002599712 20 6 0.000677169 0.001572593 0.003184839 21 8 0.000202933 0.000219021 0.000421864 22 8 -0.000165192 -0.000169947 -0.000333796 23 8 -0.000145291 -0.000175913 -0.000376535 ------------------------------------------------------------------- Cartesian Forces: Max 0.004790448 RMS 0.001915583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002511105 RMS 0.000893049 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- 0.00451 0.00531 0.00657 0.01514 0.01519 Eigenvalues --- 0.02204 0.02360 0.02444 0.03140 0.03280 Eigenvalues --- 0.04615 0.04662 0.04704 0.04786 0.04947 Eigenvalues --- 0.05008 0.05035 0.05673 0.05834 0.06956 Eigenvalues --- 0.07765 0.07770 0.08279 0.08290 0.09005 Eigenvalues --- 0.09055 0.09437 0.09748 0.11125 0.11208 Eigenvalues --- 0.11578 0.12439 0.14505 0.15308 0.21486 Eigenvalues --- 0.22116 0.23104 0.23450 0.23931 0.24978 Eigenvalues --- 0.25597 0.26351 0.27521 0.27862 0.28782 Eigenvalues --- 0.29933 0.33827 0.35207 0.36269 0.36807 Eigenvalues --- 0.36970 0.37121 0.37374 0.37674 0.37792 Eigenvalues --- 0.37829 0.38060 0.38085 0.38310 0.38530 Eigenvalues --- 0.59527 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00640 -0.00529 0.00020 0.00068 0.00333 R6 R7 R8 R9 R10 1 -0.00071 0.00219 0.00342 -0.00174 -0.00075 R11 R12 R13 R14 R15 1 0.00931 -0.00130 0.00041 0.00050 -0.00011 R16 R17 R18 R19 R20 1 -0.00080 -0.00061 -0.00023 -0.00164 -0.00028 R21 R22 R23 R24 R25 1 -0.00011 0.00055 0.00002 -0.00033 0.00011 A1 A2 A3 A4 A5 1 -0.01486 -0.02234 0.03302 -0.00764 0.00782 A6 A7 A8 A9 A10 1 0.00452 -0.03223 0.00966 0.01042 0.00547 A11 A12 A13 A14 A15 1 0.00533 -0.00070 0.03015 0.00508 -0.04108 A16 A17 A18 A19 A20 1 -0.00084 -0.00704 0.01171 -0.00844 0.01729 A21 A22 A23 A24 A25 1 -0.01558 0.03895 -0.03270 0.00138 -0.00597 A26 A27 A28 A29 A30 1 -0.00105 -0.00097 0.00350 -0.00138 0.00070 A31 A32 A33 A34 A35 1 0.00138 0.00875 -0.01685 0.00313 -0.00326 A36 A37 A38 A39 A40 1 0.00629 -0.00502 0.00522 -0.00391 0.00758 A41 A42 A43 A44 A45 1 -0.00072 -0.00421 -0.00027 0.00042 -0.00015 A46 A47 A48 A49 D1 1 0.00054 -0.00043 -0.00010 -0.00024 -0.11764 D2 D3 D4 D5 D6 1 -0.10833 -0.11971 -0.14948 -0.14016 -0.15154 D7 D8 D9 D10 D11 1 -0.13691 -0.12759 -0.13897 0.17516 0.22983 D12 D13 D14 D15 D16 1 0.23278 0.21635 0.27102 0.27397 0.21054 D17 D18 D19 D20 D21 1 0.26521 0.26816 -0.00724 0.03019 -0.01289 D22 D23 D24 D25 D26 1 0.02454 -0.00474 0.03269 -0.02336 -0.03338 D27 D28 D29 D30 D31 1 -0.02854 -0.05292 -0.06294 -0.05810 -0.04144 D32 D33 D34 D35 D36 1 -0.05146 -0.04662 -0.13476 -0.17643 -0.18154 D37 D38 D39 D40 D41 1 -0.11286 -0.15453 -0.15963 -0.12389 -0.16556 D42 D43 D44 D45 D46 1 -0.17067 0.01381 0.04374 -0.01383 0.01610 D47 D48 D49 D50 D51 1 -0.02298 0.00695 -0.03407 -0.02421 -0.02272 D52 D53 D54 D55 D56 1 -0.04876 -0.03889 -0.03740 -0.04962 -0.03975 D57 D58 D59 D60 D61 1 -0.03826 0.03894 0.01697 0.00972 -0.01225 D62 D63 D64 D65 D66 1 -0.02522 -0.02596 0.01056 0.00983 -0.01961 D67 D68 D69 D70 D71 1 -0.02049 0.00940 0.00852 0.06655 0.07521 D72 D73 D74 D75 D76 1 0.07405 0.07546 0.08411 0.08295 0.06973 D77 D78 D79 D80 D81 1 0.07838 0.07723 -0.00246 -0.00168 -0.00443 D82 1 -0.00379 RFO step: Lambda0=5.781228331D-03 Lambda=-7.97841112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.133 Iteration 1 RMS(Cart)= 0.02291035 RMS(Int)= 0.00048012 Iteration 2 RMS(Cart)= 0.00054480 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95309 0.00153 0.00000 0.00169 0.00172 2.95481 R2 2.97171 -0.00075 0.00000 -0.00340 -0.00336 2.96835 R3 2.04438 -0.00008 0.00000 0.00008 0.00008 2.04446 R4 2.04666 -0.00012 0.00000 0.00018 0.00018 2.04684 R5 2.82588 0.00011 0.00000 0.00005 0.00005 2.82593 R6 2.03908 0.00000 0.00000 -0.00014 -0.00014 2.03894 R7 2.96357 0.00027 0.00000 -0.00048 -0.00051 2.96306 R8 2.96551 0.00104 0.00000 -0.00008 -0.00008 2.96543 R9 2.81894 0.00003 0.00000 -0.00058 -0.00059 2.81835 R10 2.03930 0.00003 0.00000 -0.00014 -0.00014 2.03916 R11 2.95895 0.00040 0.00000 0.00168 0.00168 2.96063 R12 2.04480 0.00003 0.00000 -0.00043 -0.00043 2.04438 R13 2.04719 -0.00030 0.00000 0.00014 0.00014 2.04733 R14 2.49084 0.00006 0.00000 -0.00006 -0.00008 2.49076 R15 2.80410 -0.00001 0.00000 -0.00010 -0.00010 2.80400 R16 2.80381 -0.00005 0.00000 -0.00026 -0.00025 2.80356 R17 2.04572 0.00000 0.00000 -0.00021 -0.00021 2.04551 R18 2.04527 0.00001 0.00000 0.00006 0.00006 2.04534 R19 2.90775 0.00060 0.00000 0.00211 0.00209 2.90984 R20 2.04321 0.00002 0.00000 -0.00002 -0.00002 2.04319 R21 2.04796 -0.00046 0.00000 0.00007 0.00007 2.04802 R22 2.64164 -0.00001 0.00000 0.00025 0.00026 2.64189 R23 2.24554 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64217 0.00001 0.00000 -0.00001 -0.00001 2.64216 R25 2.24584 -0.00001 0.00000 0.00001 0.00001 2.24585 A1 1.87471 0.00027 0.00000 -0.00261 -0.00303 1.87168 A2 1.92962 -0.00012 0.00000 -0.00819 -0.00811 1.92151 A3 1.91160 0.00023 0.00000 0.01011 0.01024 1.92184 A4 1.93360 -0.00031 0.00000 -0.00298 -0.00291 1.93069 A5 1.92318 0.00002 0.00000 0.00281 0.00292 1.92610 A6 1.89129 -0.00008 0.00000 0.00102 0.00099 1.89228 A7 1.78261 0.00025 0.00000 -0.00670 -0.00677 1.77584 A8 1.98935 -0.00016 0.00000 0.00075 0.00087 1.99022 A9 1.79099 0.00079 0.00000 0.00596 0.00584 1.79683 A10 1.95863 0.00019 0.00000 0.00283 0.00282 1.96144 A11 1.95913 -0.00078 0.00000 -0.00167 -0.00158 1.95755 A12 1.96902 -0.00022 0.00000 -0.00142 -0.00144 1.96758 A13 1.83992 0.00026 0.00000 0.01226 0.01214 1.85206 A14 1.93725 0.00002 0.00000 0.00238 0.00249 1.93974 A15 1.92132 0.00023 0.00000 -0.01522 -0.01531 1.90602 A16 2.00252 -0.00006 0.00000 -0.00202 -0.00207 2.00045 A17 1.79436 -0.00053 0.00000 -0.00121 -0.00107 1.79329 A18 1.96006 0.00007 0.00000 0.00323 0.00320 1.96326 A19 1.94047 0.00001 0.00000 -0.00326 -0.00376 1.93671 A20 1.91650 0.00009 0.00000 0.00590 0.00600 1.92251 A21 1.93201 -0.00029 0.00000 -0.00527 -0.00524 1.92678 A22 1.89647 0.00025 0.00000 0.01358 0.01373 1.91020 A23 1.89691 0.00010 0.00000 -0.01093 -0.01086 1.88605 A24 1.88007 -0.00015 0.00000 0.00029 0.00028 1.88036 A25 2.04844 -0.00005 0.00000 -0.00302 -0.00309 2.04535 A26 2.29810 0.00032 0.00000 0.00327 0.00331 2.30140 A27 1.90503 -0.00001 0.00000 0.00000 0.00002 1.90506 A28 2.00119 0.00031 0.00000 0.00282 0.00272 2.00390 A29 2.36529 -0.00024 0.00000 -0.00106 -0.00107 2.36421 A30 1.91007 0.00002 0.00000 0.00014 0.00012 1.91018 A31 1.86249 0.00007 0.00000 0.00251 0.00252 1.86502 A32 1.98044 -0.00031 0.00000 -0.00067 -0.00061 1.97983 A33 1.86849 0.00043 0.00000 -0.00269 -0.00282 1.86567 A34 1.88354 0.00007 0.00000 0.00127 0.00124 1.88478 A35 1.90481 0.00013 0.00000 0.00025 0.00035 1.90516 A36 1.96074 -0.00035 0.00000 -0.00048 -0.00050 1.96024 A37 1.90021 0.00010 0.00000 0.00068 0.00067 1.90087 A38 1.99040 -0.00025 0.00000 -0.00123 -0.00121 1.98919 A39 1.83967 0.00024 0.00000 0.00011 0.00009 1.83975 A40 1.96971 -0.00006 0.00000 -0.00098 -0.00094 1.96878 A41 1.88430 0.00008 0.00000 0.00234 0.00230 1.88660 A42 1.87196 -0.00008 0.00000 -0.00065 -0.00065 1.87131 A43 1.83824 -0.00002 0.00000 -0.00015 -0.00014 1.83810 A44 2.30092 0.00002 0.00000 0.00020 0.00019 2.30112 A45 2.14398 -0.00001 0.00000 -0.00005 -0.00005 2.14393 A46 1.84076 -0.00002 0.00000 -0.00009 -0.00010 1.84065 A47 2.29873 0.00003 0.00000 0.00012 0.00013 2.29886 A48 2.14365 0.00000 0.00000 -0.00002 -0.00001 2.14364 A49 1.93032 0.00004 0.00000 0.00006 0.00005 1.93038 D1 -1.11764 0.00051 0.00000 -0.03322 -0.03323 -1.15086 D2 3.04904 0.00021 0.00000 -0.03269 -0.03269 3.01635 D3 0.91434 0.00003 0.00000 -0.03533 -0.03533 0.87902 D4 0.99401 0.00023 0.00000 -0.04333 -0.04335 0.95066 D5 -1.12250 -0.00008 0.00000 -0.04279 -0.04281 -1.16531 D6 3.02599 -0.00026 0.00000 -0.04544 -0.04545 2.98054 D7 3.07690 0.00020 0.00000 -0.04076 -0.04074 3.03616 D8 0.96039 -0.00011 0.00000 -0.04022 -0.04021 0.92019 D9 -1.17430 -0.00029 0.00000 -0.04287 -0.04285 -1.21714 D10 0.24704 -0.00042 0.00000 0.05144 0.05141 0.29845 D11 2.34637 -0.00004 0.00000 0.07022 0.07018 2.41654 D12 -1.86320 -0.00036 0.00000 0.07104 0.07104 -1.79216 D13 -1.86210 -0.00026 0.00000 0.06485 0.06487 -1.79723 D14 0.23723 0.00011 0.00000 0.08364 0.08364 0.32086 D15 2.31084 -0.00020 0.00000 0.08445 0.08450 2.39535 D16 2.32828 0.00003 0.00000 0.06366 0.06362 2.39190 D17 -1.85558 0.00041 0.00000 0.08245 0.08239 -1.77320 D18 0.21803 0.00009 0.00000 0.08326 0.08325 0.30129 D19 1.00425 -0.00029 0.00000 -0.00424 -0.00439 0.99986 D20 -1.83699 -0.00147 0.00000 -0.00524 -0.00534 -1.84233 D21 -3.14134 -0.00023 0.00000 -0.00605 -0.00611 3.13573 D22 0.30060 -0.00141 0.00000 -0.00705 -0.00706 0.29354 D23 -0.90216 -0.00102 0.00000 -0.00702 -0.00704 -0.90920 D24 2.53978 -0.00220 0.00000 -0.00802 -0.00799 2.53179 D25 -1.43086 0.00170 0.00000 0.00476 0.00490 -1.42596 D26 2.63554 0.00189 0.00000 0.00645 0.00653 2.64206 D27 0.58694 0.00196 0.00000 0.00784 0.00791 0.59485 D28 0.47024 0.00209 0.00000 -0.00050 -0.00049 0.46976 D29 -1.74655 0.00228 0.00000 0.00119 0.00115 -1.74540 D30 2.48804 0.00235 0.00000 0.00258 0.00253 2.49057 D31 2.70393 0.00150 0.00000 0.00076 0.00083 2.70476 D32 0.48714 0.00168 0.00000 0.00246 0.00246 0.48960 D33 -1.56146 0.00176 0.00000 0.00384 0.00384 -1.55761 D34 0.79580 -0.00014 0.00000 -0.04285 -0.04288 0.75292 D35 -1.31533 -0.00042 0.00000 -0.05703 -0.05705 -1.37238 D36 2.92655 -0.00044 0.00000 -0.05884 -0.05888 2.86767 D37 2.97406 -0.00003 0.00000 -0.03580 -0.03579 2.93827 D38 0.86293 -0.00031 0.00000 -0.04998 -0.04997 0.81296 D39 -1.17837 -0.00033 0.00000 -0.05180 -0.05179 -1.23017 D40 -1.12800 0.00024 0.00000 -0.04096 -0.04092 -1.16892 D41 3.04406 -0.00004 0.00000 -0.05514 -0.05510 2.98896 D42 1.00276 -0.00006 0.00000 -0.05695 -0.05692 0.94583 D43 -1.05423 0.00041 0.00000 0.00773 0.00788 -1.04634 D44 1.94705 0.00132 0.00000 0.02777 0.02788 1.97493 D45 3.09211 0.00024 0.00000 -0.00288 -0.00280 3.08930 D46 -0.18980 0.00114 0.00000 0.01717 0.01720 -0.17261 D47 0.95886 0.00055 0.00000 -0.00491 -0.00487 0.95399 D48 -2.32305 0.00146 0.00000 0.01514 0.01513 -2.30792 D49 2.69451 0.00138 0.00000 0.00646 0.00637 2.70087 D50 -1.51655 0.00134 0.00000 0.00930 0.00922 -1.50733 D51 0.65675 0.00099 0.00000 0.00625 0.00610 0.66286 D52 0.74098 0.00126 0.00000 -0.00089 -0.00089 0.74009 D53 2.81311 0.00121 0.00000 0.00194 0.00196 2.81507 D54 -1.29677 0.00086 0.00000 -0.00111 -0.00115 -1.29793 D55 -1.42068 0.00163 0.00000 0.00056 0.00055 -1.42013 D56 0.65145 0.00158 0.00000 0.00339 0.00340 0.65485 D57 2.82475 0.00124 0.00000 0.00034 0.00029 2.82504 D58 0.11597 -0.00038 0.00000 0.00954 0.00957 0.12554 D59 -2.92152 -0.00102 0.00000 -0.00517 -0.00513 -2.92665 D60 3.02143 0.00061 0.00000 0.01102 0.01101 3.03245 D61 -0.01606 -0.00004 0.00000 -0.00369 -0.00369 -0.01975 D62 2.88469 0.00108 0.00000 0.00301 0.00297 2.88765 D63 -0.24648 0.00099 0.00000 0.00225 0.00222 -0.24427 D64 0.02494 -0.00002 0.00000 0.00253 0.00254 0.02748 D65 -3.10623 -0.00011 0.00000 0.00177 0.00179 -3.10444 D66 -3.00517 -0.00081 0.00000 -0.01599 -0.01593 -3.02110 D67 0.12627 -0.00082 0.00000 -0.01575 -0.01570 0.11057 D68 0.00123 0.00008 0.00000 0.00348 0.00347 0.00470 D69 3.13267 0.00007 0.00000 0.00372 0.00370 3.13637 D70 0.54953 -0.00177 0.00000 0.00430 0.00425 0.55378 D71 2.77807 -0.00206 0.00000 0.00247 0.00247 2.78054 D72 -1.43929 -0.00214 0.00000 0.00261 0.00262 -1.43668 D73 -1.46009 -0.00214 0.00000 0.00265 0.00261 -1.45748 D74 0.76845 -0.00243 0.00000 0.00082 0.00083 0.76928 D75 2.83427 -0.00251 0.00000 0.00096 0.00097 2.83525 D76 2.73478 -0.00209 0.00000 0.00119 0.00113 2.73592 D77 -1.31986 -0.00238 0.00000 -0.00064 -0.00065 -1.32051 D78 0.74596 -0.00246 0.00000 -0.00049 -0.00051 0.74546 D79 0.01516 -0.00010 0.00000 -0.00181 -0.00180 0.01337 D80 -3.11743 -0.00008 0.00000 -0.00203 -0.00200 -3.11943 D81 -0.02421 0.00008 0.00000 -0.00026 -0.00027 -0.02448 D82 3.10813 0.00015 0.00000 0.00042 0.00040 3.10852 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.129941 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-8.352891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028206 -0.178354 0.123650 2 6 0 0.043865 0.053241 1.668339 3 6 0 2.486537 0.053188 0.685990 4 6 0 1.408635 0.084575 -0.454033 5 1 0 -0.343549 -1.191812 -0.085944 6 1 0 -0.743751 0.501797 -0.321973 7 1 0 1.652133 -0.659626 -1.200521 8 1 0 1.451936 1.056566 -0.930603 9 6 0 0.945845 -1.058253 2.101109 10 6 0 2.141773 -1.112763 1.549696 11 1 0 3.484868 0.030047 0.277082 12 1 0 -0.914618 0.020684 2.162713 13 6 0 2.259405 1.272056 1.643759 14 1 0 2.672516 0.996697 2.605626 15 1 0 2.753991 2.176588 1.314098 16 6 0 0.736742 1.455273 1.781514 17 1 0 0.459999 2.011911 2.666151 18 1 0 0.386742 2.019462 0.924927 19 6 0 2.771315 -2.418954 1.863628 20 6 0 0.674819 -2.336992 2.803299 21 8 0 1.830038 -3.106521 2.635466 22 8 0 3.825013 -2.882371 1.568671 23 8 0 -0.278165 -2.726686 3.396913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563616 0.000000 3 C 2.587232 2.632804 0.000000 4 C 1.570784 2.523498 1.569239 0.000000 5 H 1.081881 2.185807 3.186737 2.198818 0.000000 6 H 1.083139 2.186980 3.413503 2.196425 1.756185 7 H 2.192850 3.365274 2.182490 1.081837 2.346966 8 H 2.197111 3.121510 2.165765 1.083401 2.998736 9 C 2.373467 1.495419 2.368880 2.837073 2.542356 10 C 2.759626 2.403094 1.491406 2.446639 2.976305 11 H 3.522593 3.711689 1.079076 2.201873 4.035034 12 H 2.232290 1.078960 3.708048 3.499849 2.617770 13 C 3.106056 2.528781 1.566700 2.556297 3.979684 14 H 3.851603 2.945916 2.147044 3.433784 4.596821 15 H 3.834520 3.461051 2.230444 3.051687 4.785498 16 C 2.449979 1.567986 2.495555 2.707014 3.414892 17 H 3.391153 2.237227 3.444487 3.788151 4.299251 18 H 2.375842 2.129848 2.886601 2.586423 3.444919 19 C 3.985615 3.686308 2.753073 3.673705 3.874155 20 C 3.512048 2.720193 3.671278 4.124644 3.270510 21 O 4.282108 3.756307 3.770306 4.461578 3.974501 22 O 4.924133 4.787989 3.344869 4.328162 4.792979 23 O 4.155807 3.289326 4.766590 5.057497 3.806626 6 7 8 9 10 6 H 0.000000 7 H 2.803750 0.000000 8 H 2.345046 1.748785 0.000000 9 C 3.340631 3.399781 3.730933 0.000000 10 C 3.799500 2.829978 3.366562 1.318056 0.000000 11 H 4.296817 2.453136 2.577800 3.310303 2.174733 12 H 2.536597 4.285134 4.030165 2.151563 3.316929 13 C 3.671014 3.491433 2.706618 2.713844 2.389570 14 H 4.526217 4.274499 3.741432 2.731071 2.417953 15 H 4.209021 3.947343 2.826390 3.788533 3.354124 16 C 2.743289 3.768723 2.833028 2.542377 2.936437 17 H 3.557856 4.848655 3.851398 3.159308 3.720003 18 H 2.266292 3.646404 2.346231 3.341906 3.644353 19 C 5.065898 3.706320 4.650561 2.289158 1.483580 20 C 4.454031 4.449638 5.105112 1.483812 2.285216 21 O 5.328301 4.553432 5.494643 2.294065 2.291538 22 O 5.991722 4.162982 5.233840 3.449711 2.442370 23 O 4.946714 5.397702 6.002802 2.441511 3.445731 11 12 13 14 15 11 H 0.000000 12 H 4.786560 0.000000 13 C 2.216337 3.451038 0.000000 14 H 2.648856 3.743835 1.082437 0.000000 15 H 2.493435 4.338982 1.082345 1.751236 0.000000 16 C 3.441915 2.220439 1.539820 2.153293 2.192730 17 H 4.334197 2.471438 2.197847 2.435068 2.667877 18 H 3.738430 2.687148 2.140608 3.015885 2.404165 19 C 3.003979 4.430280 3.732820 3.496711 4.628314 20 C 4.458814 2.914669 4.108609 3.891445 5.187782 21 O 4.258931 4.187605 4.509963 4.188920 5.523671 22 O 3.204072 5.589697 4.440273 4.177402 5.177351 23 O 5.611892 3.078370 5.050024 4.816247 6.129779 16 17 18 19 20 16 C 0.000000 17 H 1.081210 0.000000 18 H 1.083768 1.742781 0.000000 19 C 4.376741 5.061500 5.125123 0.000000 20 C 3.927996 4.356364 4.752890 2.298912 0.000000 21 O 4.768070 5.298706 5.593277 1.398029 1.398168 22 O 5.328965 6.040014 6.021967 1.188291 3.427167 23 O 4.596556 4.851103 5.392471 3.427097 1.188451 21 22 23 21 O 0.000000 22 O 2.273372 0.000000 23 O 2.273455 4.494750 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 -1.545926 0.768611 1.383511 2 6 0 -1.103905 1.298421 -0.019633 3 6 0 -1.073339 -1.334053 -0.048004 4 6 0 -1.762884 -0.781266 1.248710 5 1 0 -0.782704 0.983915 2.119448 6 1 0 -2.464739 1.252298 1.691765 7 1 0 -1.361863 -1.290465 2.114891 8 1 0 -2.820089 -1.010917 1.190942 9 6 0 0.228305 0.640227 -0.187782 10 6 0 0.262945 -0.675582 -0.119095 11 1 0 -1.043240 -2.412698 -0.043106 12 1 0 -1.041932 2.373690 -0.083742 13 6 0 -1.808632 -0.760834 -1.307096 14 1 0 -1.092837 -0.768168 -2.119040 15 1 0 -2.664667 -1.349427 -1.610796 16 6 0 -2.186851 0.695537 -0.980019 17 1 0 -2.369277 1.289870 -1.864612 18 1 0 -3.106170 0.683807 -0.406201 19 6 0 1.671684 -1.127449 -0.008274 20 6 0 1.612001 1.168844 -0.100331 21 8 0 2.436361 0.042905 -0.013339 22 8 0 2.152040 -2.210639 0.081129 23 8 0 2.034991 2.279404 -0.087973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881374 0.7997093 0.6113923 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9753848432 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701362586 A.U. after 12 cycles Convg = 0.9576D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002578985 0.000437136 -0.001402545 2 6 0.000714212 0.000516720 0.000581739 3 6 0.001523673 0.000914950 0.002002362 4 6 -0.000435128 -0.000035922 -0.000542450 5 1 -0.000444291 0.000379289 -0.000728513 6 1 0.000283706 0.000174261 0.000140414 7 1 0.000093592 -0.000131998 0.000113398 8 1 -0.000427158 -0.000692636 -0.000702989 9 6 -0.001544988 -0.002306833 -0.002708910 10 6 -0.003685080 -0.001665155 -0.003698502 11 1 0.000505064 -0.001704634 0.001247823 12 1 -0.001478451 0.000121117 -0.002851375 13 6 0.000812727 -0.002564082 0.001771386 14 1 0.002434399 0.004343254 0.000206921 15 1 -0.002306873 -0.000463316 -0.004757347 16 6 -0.001235880 0.000284508 -0.001357053 17 1 0.002075234 -0.004456868 0.003487285 18 1 -0.001606888 0.004022374 0.003966188 19 6 0.001564379 0.001387718 0.002409989 20 6 0.000677805 0.001561613 0.003097349 21 8 0.000195598 0.000214607 0.000393878 22 8 -0.000154517 -0.000162594 -0.000306378 23 8 -0.000140119 -0.000173511 -0.000362673 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757347 RMS 0.001868071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002520198 RMS 0.000898970 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 48 49 50 Eigenvalues --- 0.00491 0.00537 0.00653 0.01514 0.01519 Eigenvalues --- 0.02201 0.02356 0.02449 0.03138 0.03281 Eigenvalues --- 0.04615 0.04661 0.04705 0.04787 0.04948 Eigenvalues --- 0.05007 0.05041 0.05675 0.05834 0.06956 Eigenvalues --- 0.07764 0.07770 0.08279 0.08291 0.09002 Eigenvalues --- 0.09054 0.09438 0.09747 0.11140 0.11209 Eigenvalues --- 0.11580 0.12451 0.14526 0.15347 0.21497 Eigenvalues --- 0.22114 0.23104 0.23442 0.23915 0.24873 Eigenvalues --- 0.25595 0.26339 0.27514 0.27837 0.28713 Eigenvalues --- 0.29934 0.33819 0.35203 0.36283 0.36807 Eigenvalues --- 0.36970 0.37121 0.37375 0.37674 0.37792 Eigenvalues --- 0.37828 0.38060 0.38085 0.38309 0.38530 Eigenvalues --- 0.59496 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00684 -0.01258 0.00027 0.00045 0.00013 R6 R7 R8 R9 R10 1 -0.00045 -0.00183 -0.00040 -0.00193 -0.00048 R11 R12 R13 R14 R15 1 0.00498 -0.00141 0.00038 -0.00043 -0.00028 R16 R17 R18 R19 R20 1 -0.00089 -0.00058 0.00023 0.00846 -0.00006 R21 R22 R23 R24 R25 1 -0.00018 0.00081 0.00004 -0.00005 0.00002 A1 A2 A3 A4 A5 1 -0.00990 -0.02775 0.03474 -0.01053 0.01069 A6 A7 A8 A9 A10 1 0.00285 -0.02135 0.00229 0.02236 0.01008 A11 A12 A13 A14 A15 1 -0.00868 -0.00533 0.04110 0.00939 -0.05149 A16 A17 A18 A19 A20 1 -0.00782 -0.00390 0.01052 -0.01395 0.02045 A21 A22 A23 A24 A25 1 -0.01776 0.04671 -0.03574 0.00026 -0.01079 A26 A27 A28 A29 A30 1 0.01311 0.00011 0.01014 -0.00470 0.00038 A31 A32 A33 A34 A35 1 0.00800 -0.00328 -0.00728 0.00510 0.00124 A36 A37 A38 A39 A40 1 -0.00312 0.00385 -0.00630 0.00201 -0.00432 A41 A42 A43 A44 A45 1 0.00777 -0.00189 -0.00045 0.00062 -0.00016 A46 A47 A48 A49 D1 1 -0.00040 0.00050 -0.00008 0.00017 -0.10746 D2 D3 D4 D5 D6 1 -0.10700 -0.11680 -0.14215 -0.14169 -0.15149 D7 D8 D9 D10 D11 1 -0.13424 -0.13378 -0.14359 0.16793 0.23126 D12 D13 D14 D15 D16 1 0.23331 0.21378 0.27711 0.27916 0.21008 D17 D18 D19 D20 D21 1 0.27341 0.27546 -0.01591 -0.02661 -0.02129 D22 D23 D24 D25 D26 1 -0.03199 -0.02744 -0.03814 0.02658 0.03401 D27 D28 D29 D30 D31 1 0.03843 0.01018 0.01761 0.02203 0.01215 D32 D33 D34 D35 D36 1 0.01958 0.02399 -0.14270 -0.19051 -0.19622 D37 D38 D39 D40 D41 1 -0.11871 -0.16652 -0.17223 -0.13543 -0.18323 D42 D43 D44 D45 D46 1 -0.18894 0.02949 0.10112 -0.00763 0.06400 D47 D48 D49 D50 D51 1 -0.01357 0.05806 0.02925 0.03894 0.02746 D52 D53 D54 D55 D56 1 0.00470 0.01440 0.00291 0.01095 0.02065 D57 D58 D59 D60 D61 1 0.00916 0.02927 -0.02340 0.04036 -0.01231 D62 D63 D64 D65 D66 1 0.01655 0.01361 0.00814 0.00520 -0.05753 D67 D68 D69 D70 D71 1 -0.05653 0.01191 0.01291 0.00244 -0.00610 D72 D73 D74 D75 D76 1 -0.00594 -0.00371 -0.01225 -0.01208 -0.00896 D77 D78 D79 D80 D81 1 -0.01750 -0.01734 -0.00655 -0.00744 -0.00035 D82 1 0.00227 RFO step: Lambda0=4.923796622D-03 Lambda=-8.30035098D-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)= 0.02282419 RMS(Int)= 0.00047532 Iteration 2 RMS(Cart)= 0.00053987 RMS(Int)= 0.00007399 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95481 0.00168 0.00000 -0.00207 -0.00204 2.95277 R2 2.96835 -0.00077 0.00000 0.00364 0.00369 2.97204 R3 2.04446 -0.00008 0.00000 -0.00008 -0.00008 2.04438 R4 2.04684 -0.00014 0.00000 -0.00014 -0.00014 2.04670 R5 2.82593 0.00013 0.00000 -0.00010 -0.00010 2.82583 R6 2.03894 0.00000 0.00000 0.00014 0.00014 2.03908 R7 2.96306 0.00031 0.00000 0.00046 0.00044 2.96350 R8 2.96543 0.00115 0.00000 0.00001 0.00001 2.96544 R9 2.81835 0.00002 0.00000 0.00057 0.00055 2.81890 R10 2.03916 0.00003 0.00000 0.00015 0.00015 2.03931 R11 2.96063 0.00043 0.00000 -0.00164 -0.00163 2.95900 R12 2.04438 0.00003 0.00000 0.00042 0.00042 2.04480 R13 2.04733 -0.00033 0.00000 -0.00011 -0.00011 2.04722 R14 2.49076 0.00006 0.00000 0.00011 0.00009 2.49085 R15 2.80400 -0.00001 0.00000 0.00009 0.00008 2.80408 R16 2.80356 -0.00005 0.00000 0.00026 0.00027 2.80383 R17 2.04551 0.00001 0.00000 0.00018 0.00018 2.04569 R18 2.04534 0.00001 0.00000 -0.00006 -0.00006 2.04528 R19 2.90984 0.00061 0.00000 -0.00231 -0.00233 2.90751 R20 2.04319 0.00003 0.00000 0.00002 0.00002 2.04321 R21 2.04802 -0.00052 0.00000 0.00005 0.00005 2.04807 R22 2.64189 -0.00002 0.00000 -0.00024 -0.00024 2.64166 R23 2.24554 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64216 0.00000 0.00000 0.00002 0.00002 2.64217 R25 2.24585 -0.00001 0.00000 -0.00001 -0.00001 2.24584 A1 1.87168 0.00029 0.00000 0.00319 0.00277 1.87445 A2 1.92151 -0.00007 0.00000 0.00824 0.00832 1.92983 A3 1.92184 0.00020 0.00000 -0.01050 -0.01036 1.91148 A4 1.93069 -0.00031 0.00000 0.00310 0.00317 1.93386 A5 1.92610 0.00000 0.00000 -0.00317 -0.00308 1.92302 A6 1.89228 -0.00009 0.00000 -0.00089 -0.00092 1.89135 A7 1.77584 0.00027 0.00000 0.00671 0.00664 1.78248 A8 1.99022 -0.00016 0.00000 -0.00090 -0.00078 1.98944 A9 1.79683 0.00081 0.00000 -0.00640 -0.00651 1.79031 A10 1.96144 0.00018 0.00000 -0.00293 -0.00294 1.95850 A11 1.95755 -0.00083 0.00000 0.00222 0.00231 1.95986 A12 1.96758 -0.00021 0.00000 0.00152 0.00150 1.96909 A13 1.85206 0.00019 0.00000 -0.01212 -0.01224 1.83982 A14 1.93974 0.00000 0.00000 -0.00273 -0.00263 1.93711 A15 1.90602 0.00036 0.00000 0.01530 0.01522 1.92123 A16 2.00045 -0.00004 0.00000 0.00219 0.00214 2.00259 A17 1.79329 -0.00058 0.00000 0.00124 0.00139 1.79468 A18 1.96326 0.00006 0.00000 -0.00322 -0.00324 1.96002 A19 1.93671 0.00004 0.00000 0.00416 0.00366 1.94036 A20 1.92251 0.00005 0.00000 -0.00612 -0.00602 1.91649 A21 1.92678 -0.00029 0.00000 0.00530 0.00533 1.93211 A22 1.91020 0.00019 0.00000 -0.01395 -0.01380 1.89639 A23 1.88605 0.00016 0.00000 0.01071 0.01077 1.89682 A24 1.88036 -0.00016 0.00000 -0.00009 -0.00010 1.88026 A25 2.04535 -0.00001 0.00000 0.00316 0.00309 2.04844 A26 2.30140 0.00029 0.00000 -0.00359 -0.00355 2.29785 A27 1.90506 -0.00003 0.00000 -0.00001 0.00001 1.90506 A28 2.00390 0.00031 0.00000 -0.00287 -0.00298 2.00093 A29 2.36421 -0.00027 0.00000 0.00132 0.00130 2.36552 A30 1.91018 0.00002 0.00000 -0.00012 -0.00014 1.91004 A31 1.86502 0.00003 0.00000 -0.00228 -0.00227 1.86275 A32 1.97983 -0.00030 0.00000 0.00066 0.00072 1.98056 A33 1.86567 0.00048 0.00000 0.00247 0.00235 1.86802 A34 1.88478 0.00008 0.00000 -0.00144 -0.00146 1.88332 A35 1.90516 0.00013 0.00000 -0.00028 -0.00019 1.90497 A36 1.96024 -0.00037 0.00000 0.00069 0.00067 1.96091 A37 1.90087 0.00008 0.00000 -0.00091 -0.00092 1.89995 A38 1.98919 -0.00024 0.00000 0.00157 0.00159 1.99078 A39 1.83975 0.00026 0.00000 -0.00041 -0.00044 1.83932 A40 1.96878 -0.00002 0.00000 0.00101 0.00105 1.96983 A41 1.88660 0.00004 0.00000 -0.00218 -0.00222 1.88438 A42 1.87131 -0.00009 0.00000 0.00064 0.00064 1.87195 A43 1.83810 -0.00002 0.00000 0.00013 0.00014 1.83823 A44 2.30112 0.00003 0.00000 -0.00018 -0.00019 2.30093 A45 2.14393 -0.00001 0.00000 0.00005 0.00004 2.14397 A46 1.84065 -0.00001 0.00000 0.00010 0.00009 1.84074 A47 2.29886 0.00002 0.00000 -0.00013 -0.00012 2.29873 A48 2.14364 -0.00001 0.00000 0.00002 0.00003 2.14366 A49 1.93038 0.00003 0.00000 -0.00004 -0.00005 1.93033 D1 -1.15086 0.00069 0.00000 0.03270 0.03269 -1.11817 D2 3.01635 0.00037 0.00000 0.03235 0.03235 3.04870 D3 0.87902 0.00017 0.00000 0.03531 0.03530 0.91432 D4 0.95066 0.00044 0.00000 0.04312 0.04310 0.99376 D5 -1.16531 0.00012 0.00000 0.04277 0.04275 -1.12256 D6 2.98054 -0.00008 0.00000 0.04573 0.04571 3.02625 D7 3.03616 0.00041 0.00000 0.04061 0.04062 3.07678 D8 0.92019 0.00009 0.00000 0.04026 0.04028 0.96046 D9 -1.21714 -0.00011 0.00000 0.04321 0.04323 -1.17391 D10 0.29845 -0.00069 0.00000 -0.05088 -0.05091 0.24754 D11 2.41654 -0.00039 0.00000 -0.06980 -0.06984 2.34670 D12 -1.79216 -0.00073 0.00000 -0.07044 -0.07043 -1.86259 D13 -1.79723 -0.00060 0.00000 -0.06463 -0.06461 -1.86184 D14 0.32086 -0.00029 0.00000 -0.08355 -0.08355 0.23731 D15 2.39535 -0.00064 0.00000 -0.08419 -0.08414 2.31121 D16 2.39190 -0.00028 0.00000 -0.06346 -0.06350 2.32839 D17 -1.77320 0.00003 0.00000 -0.08238 -0.08244 -1.85564 D18 0.30129 -0.00032 0.00000 -0.08302 -0.08303 0.21826 D19 0.99986 -0.00027 0.00000 0.00463 0.00449 1.00435 D20 -1.84233 -0.00144 0.00000 0.00653 0.00644 -1.83590 D21 3.13573 -0.00020 0.00000 0.00623 0.00617 -3.14128 D22 0.29354 -0.00137 0.00000 0.00813 0.00812 0.30166 D23 -0.90920 -0.00103 0.00000 0.00773 0.00770 -0.90150 D24 2.53179 -0.00220 0.00000 0.00963 0.00965 2.54144 D25 -1.42596 0.00173 0.00000 -0.00673 -0.00659 -1.43256 D26 2.64206 0.00187 0.00000 -0.00853 -0.00845 2.63361 D27 0.59485 0.00194 0.00000 -0.00989 -0.00982 0.58503 D28 0.46976 0.00214 0.00000 -0.00145 -0.00143 0.46833 D29 -1.74540 0.00229 0.00000 -0.00325 -0.00329 -1.74869 D30 2.49057 0.00236 0.00000 -0.00461 -0.00466 2.48592 D31 2.70476 0.00151 0.00000 -0.00230 -0.00223 2.70252 D32 0.48960 0.00165 0.00000 -0.00410 -0.00410 0.48550 D33 -1.55761 0.00173 0.00000 -0.00546 -0.00546 -1.56307 D34 0.75292 0.00006 0.00000 0.04290 0.04286 0.79578 D35 -1.37238 -0.00016 0.00000 0.05719 0.05716 -1.31522 D36 2.86767 -0.00017 0.00000 0.05889 0.05886 2.92653 D37 2.93827 0.00014 0.00000 0.03570 0.03571 2.97398 D38 0.81296 -0.00008 0.00000 0.04999 0.05001 0.86297 D39 -1.23017 -0.00008 0.00000 0.05170 0.05171 -1.17846 D40 -1.16892 0.00048 0.00000 0.04059 0.04062 -1.12830 D41 2.98896 0.00026 0.00000 0.05488 0.05492 3.04388 D42 0.94583 0.00025 0.00000 0.05659 0.05662 1.00245 D43 -1.04634 0.00037 0.00000 -0.00853 -0.00837 -1.05472 D44 1.97493 0.00117 0.00000 -0.02902 -0.02891 1.94602 D45 3.08930 0.00026 0.00000 0.00245 0.00252 3.09183 D46 -0.17261 0.00105 0.00000 -0.01804 -0.01802 -0.19062 D47 0.95399 0.00060 0.00000 0.00434 0.00438 0.95837 D48 -2.30792 0.00140 0.00000 -0.01615 -0.01616 -2.32408 D49 2.70087 0.00132 0.00000 -0.00719 -0.00729 2.69359 D50 -1.50733 0.00126 0.00000 -0.01010 -0.01017 -1.51751 D51 0.66286 0.00093 0.00000 -0.00697 -0.00711 0.65575 D52 0.74009 0.00125 0.00000 -0.00004 -0.00004 0.74005 D53 2.81507 0.00118 0.00000 -0.00294 -0.00292 2.81215 D54 -1.29793 0.00085 0.00000 0.00018 0.00014 -1.29779 D55 -1.42013 0.00164 0.00000 -0.00174 -0.00175 -1.42188 D56 0.65485 0.00157 0.00000 -0.00465 -0.00464 0.65021 D57 2.82504 0.00124 0.00000 -0.00152 -0.00158 2.82347 D58 0.12554 -0.00044 0.00000 -0.00910 -0.00908 0.11646 D59 -2.92665 -0.00100 0.00000 0.00597 0.00600 -2.92066 D60 3.03245 0.00054 0.00000 -0.01134 -0.01135 3.02110 D61 -0.01975 -0.00003 0.00000 0.00373 0.00373 -0.01602 D62 2.88765 0.00107 0.00000 -0.00384 -0.00389 2.88377 D63 -0.24427 0.00098 0.00000 -0.00302 -0.00305 -0.24732 D64 0.02748 -0.00003 0.00000 -0.00253 -0.00252 0.02496 D65 -3.10444 -0.00012 0.00000 -0.00171 -0.00169 -3.10613 D66 -3.02110 -0.00071 0.00000 0.01633 0.01640 -3.00471 D67 0.11057 -0.00073 0.00000 0.01608 0.01613 0.12670 D68 0.00470 0.00007 0.00000 -0.00353 -0.00354 0.00115 D69 3.13637 0.00004 0.00000 -0.00378 -0.00381 3.13256 D70 0.55378 -0.00181 0.00000 -0.00241 -0.00245 0.55133 D71 2.78054 -0.00208 0.00000 -0.00029 -0.00029 2.78026 D72 -1.43668 -0.00218 0.00000 -0.00032 -0.00032 -1.43699 D73 -1.45748 -0.00216 0.00000 -0.00090 -0.00094 -1.45843 D74 0.76928 -0.00243 0.00000 0.00121 0.00122 0.77050 D75 2.83525 -0.00252 0.00000 0.00118 0.00119 2.83644 D76 2.73592 -0.00210 0.00000 0.00065 0.00059 2.73650 D77 -1.32051 -0.00237 0.00000 0.00277 0.00275 -1.31775 D78 0.74546 -0.00246 0.00000 0.00274 0.00272 0.74818 D79 0.01337 -0.00009 0.00000 0.00187 0.00188 0.01525 D80 -3.11943 -0.00006 0.00000 0.00209 0.00212 -3.11731 D81 -0.02448 0.00007 0.00000 0.00022 0.00021 -0.02427 D82 3.10852 0.00016 0.00000 -0.00051 -0.00053 3.10799 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.129299 0.001800 NO RMS Displacement 0.022828 0.001200 NO Predicted change in Energy= 1.753367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032419 -0.163687 0.127553 2 6 0 0.045025 0.052644 1.673103 3 6 0 2.487439 0.062752 0.691483 4 6 0 1.412421 0.060826 -0.451696 5 1 0 -0.386795 -1.160304 -0.099492 6 1 0 -0.723009 0.550563 -0.303679 7 1 0 1.653339 -0.728048 -1.152046 8 1 0 1.469706 1.002946 -0.983445 9 6 0 0.950862 -1.057620 2.100754 10 6 0 2.149803 -1.105649 1.555200 11 1 0 3.486165 0.048717 0.282915 12 1 0 -0.911905 0.012782 2.170107 13 6 0 2.253533 1.280758 1.647301 14 1 0 2.668969 1.006693 2.608643 15 1 0 2.744966 2.187343 1.318664 16 6 0 0.731601 1.457953 1.787243 17 1 0 0.452998 2.014211 2.671548 18 1 0 0.380239 2.020123 0.929853 19 6 0 2.777647 -2.415586 1.857372 20 6 0 0.678214 -2.342613 2.790885 21 8 0 1.834232 -3.110272 2.619944 22 8 0 3.831621 -2.876741 1.559891 23 8 0 -0.276765 -2.738034 3.377456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562536 0.000000 3 C 2.592099 2.632312 0.000000 4 C 1.572736 2.526778 1.569244 0.000000 5 H 1.081840 2.190845 3.222225 2.202813 0.000000 6 H 1.083065 2.178409 3.396364 2.195862 1.755505 7 H 2.190356 3.343295 2.172484 1.082060 2.335993 8 H 2.202664 3.160701 2.173736 1.083341 2.984564 9 C 2.378966 1.495364 2.366928 2.824706 2.577004 10 C 2.772645 2.405335 1.491699 2.435575 3.029079 11 H 3.528411 3.711345 1.079156 2.200049 4.075265 12 H 2.230843 1.079035 3.707340 3.504091 2.608246 13 C 3.101876 2.527140 1.565835 2.569337 3.997675 14 H 3.850077 2.944576 2.144639 3.440821 4.622506 15 H 3.828833 3.460094 2.230149 3.071145 4.798525 16 C 2.442952 1.568218 2.496046 2.725496 3.415531 17 H 3.383900 2.238544 3.444968 3.806686 4.296680 18 H 2.362836 2.129732 2.885899 2.610157 3.429724 19 C 3.994971 3.686915 2.754211 3.650788 3.926670 20 C 3.513695 2.718018 3.669682 4.102427 3.299451 21 O 4.287045 3.755237 3.770109 4.434947 4.016300 22 O 4.933869 4.788782 3.346876 4.304453 4.847138 23 O 4.153171 3.285766 4.764418 5.034816 3.819751 6 7 8 9 10 6 H 0.000000 7 H 2.828711 0.000000 8 H 2.339814 1.748854 0.000000 9 C 3.342064 3.344070 3.745319 0.000000 10 C 3.801515 2.778172 3.369484 1.318104 0.000000 11 H 4.279379 2.453921 2.565215 3.310027 2.176495 12 H 2.538603 4.262160 4.073989 2.149528 3.317085 13 C 3.633085 3.497410 2.759055 2.714882 2.390435 14 H 4.493905 4.264224 3.786996 2.733355 2.416870 15 H 4.163881 3.974364 2.885965 3.789494 3.354693 16 C 2.703924 3.777251 2.903195 2.544498 2.938910 17 H 3.518129 4.855994 3.926235 3.163830 3.722755 18 H 2.213224 3.675259 2.425344 3.342023 3.645938 19 C 5.071762 3.628835 4.633283 2.289203 1.483722 20 C 4.462087 4.370857 5.105369 1.483855 2.285295 21 O 5.337486 4.464932 5.480497 2.294184 2.291676 22 O 5.996996 4.088569 5.205687 3.449712 2.442397 23 O 4.956285 5.318057 6.005210 2.441480 3.445799 11 12 13 14 15 11 H 0.000000 12 H 4.786001 0.000000 13 C 2.213336 3.449795 0.000000 14 H 2.644718 3.742036 1.082533 0.000000 15 H 2.489151 4.338938 1.082315 1.750359 0.000000 16 C 3.440432 2.221760 1.538590 2.152145 2.192080 17 H 4.332302 2.473888 2.197490 2.435073 2.667094 18 H 3.735203 2.690220 2.137901 3.013911 2.402306 19 C 3.008937 4.428043 3.739223 3.505455 4.634461 20 C 4.460152 2.908905 4.113178 3.900534 5.192245 21 O 4.262604 4.182952 4.516967 4.200751 5.530596 22 O 3.210656 5.587732 4.447787 4.187207 5.184975 23 O 5.612646 3.070518 5.054358 4.826116 6.134234 16 17 18 19 20 16 C 0.000000 17 H 1.081221 0.000000 18 H 1.083794 1.743224 0.000000 19 C 4.381270 5.068528 5.126731 0.000000 20 C 3.931215 4.364273 4.752441 2.298780 0.000000 21 O 4.772616 5.307617 5.593876 1.397904 1.398177 22 O 5.333985 6.047503 6.023974 1.188285 3.427042 23 O 4.599118 4.859495 5.390962 3.426961 1.188448 21 22 23 21 O 0.000000 22 O 2.273283 0.000000 23 O 2.273476 4.494621 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 -1.555233 0.770680 1.379130 2 6 0 -1.108833 1.294428 -0.023700 3 6 0 -1.070097 -1.337478 -0.048907 4 6 0 -1.727520 -0.788491 1.265983 5 1 0 -0.818965 1.022326 2.130769 6 1 0 -2.495766 1.231485 1.654966 7 1 0 -1.260533 -1.271493 2.114208 8 1 0 -2.776526 -1.059059 1.268557 9 6 0 0.224295 0.638829 -0.194202 10 6 0 0.264983 -0.677095 -0.130280 11 1 0 -1.040886 -2.416232 -0.045203 12 1 0 -1.046309 2.369547 -0.091000 13 6 0 -1.816777 -0.767591 -1.301718 14 1 0 -1.106045 -0.775232 -2.118222 15 1 0 -2.672491 -1.359434 -1.599847 16 6 0 -2.196400 0.687579 -0.976716 17 1 0 -2.387340 1.279466 -1.861165 18 1 0 -3.111450 0.672676 -0.396138 19 6 0 1.675469 -1.122365 -0.013254 20 6 0 1.605365 1.173624 -0.102191 21 8 0 2.434694 0.051394 -0.014378 22 8 0 2.160332 -2.203375 0.078115 23 8 0 2.023073 2.286135 -0.086461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866326 0.8003779 0.6118070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9318065460 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.701184224 A.U. after 12 cycles Convg = 0.9688D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002558227 0.000762985 -0.001518171 2 6 0.000608940 0.000676177 0.000627929 3 6 0.001684464 0.000708904 0.002164564 4 6 -0.000412835 -0.000418833 -0.000644267 5 1 0.000124888 0.000087794 -0.000194064 6 1 -0.000067353 -0.000427815 -0.000261165 7 1 0.000080738 0.000480178 -0.000559198 8 1 -0.000537814 -0.000262447 0.000134620 9 6 -0.001649905 -0.002411846 -0.002728078 10 6 -0.004180838 -0.001707698 -0.003968495 11 1 0.000508578 -0.002092033 0.001238924 12 1 -0.001549816 0.000416986 -0.002944436 13 6 0.001040809 -0.002391880 0.001614652 14 1 0.002425262 0.004345766 0.000203988 15 1 -0.002358325 -0.000458090 -0.004820284 16 6 -0.001052272 0.000195840 -0.001359793 17 1 0.002122890 -0.004479893 0.003518020 18 1 -0.001641756 0.004047700 0.003992926 19 6 0.001721255 0.001484469 0.002607739 20 6 0.000679255 0.001569746 0.003182257 21 8 0.000204625 0.000222370 0.000421455 22 8 -0.000166300 -0.000172377 -0.000333815 23 8 -0.000142717 -0.000176002 -0.000375310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820284 RMS 0.001918902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002524155 RMS 0.000904315 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- 0.00465 0.00493 0.00643 0.01514 0.01518 Eigenvalues --- 0.02201 0.02357 0.02480 0.03139 0.03281 Eigenvalues --- 0.04603 0.04662 0.04721 0.04796 0.04968 Eigenvalues --- 0.05005 0.05098 0.05697 0.05835 0.06956 Eigenvalues --- 0.07766 0.07767 0.08281 0.08295 0.09003 Eigenvalues --- 0.09104 0.09404 0.09747 0.11110 0.11238 Eigenvalues --- 0.11604 0.12562 0.14506 0.15308 0.21480 Eigenvalues --- 0.22118 0.23104 0.23454 0.23913 0.24989 Eigenvalues --- 0.25598 0.26347 0.27516 0.27859 0.28796 Eigenvalues --- 0.29934 0.33823 0.35210 0.36268 0.36808 Eigenvalues --- 0.36972 0.37122 0.37377 0.37674 0.37795 Eigenvalues --- 0.37831 0.38060 0.38085 0.38309 0.38530 Eigenvalues --- 0.59526 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01101 0.01374 -0.00005 -0.00021 0.01398 R6 R7 R8 R9 R10 1 -0.00110 0.00791 0.01280 0.00023 -0.00098 R11 R12 R13 R14 R15 1 0.00764 0.00004 -0.00051 0.00394 0.00206 R16 R17 R18 R19 R20 1 -0.00013 0.00072 -0.00128 -0.02162 -0.00094 R21 R22 R23 R24 R25 1 -0.00310 -0.00153 0.00010 -0.00229 0.00028 A1 A2 A3 A4 A5 1 -0.01566 0.00621 0.00562 0.00090 0.00058 A6 A7 A8 A9 A10 1 0.00244 -0.04029 0.02206 -0.01046 -0.00904 A11 A12 A13 A14 A15 1 0.02349 0.01082 -0.02741 -0.00217 0.02115 A16 A17 A18 A19 A20 1 0.01380 -0.00655 0.00043 0.00503 -0.00250 A21 A22 A23 A24 A25 1 0.00053 -0.00831 0.00485 0.00013 0.01024 A26 A27 A28 A29 A30 1 -0.04551 -0.00477 -0.01278 -0.00615 0.00070 A31 A32 A33 A34 A35 1 -0.02494 0.02713 -0.01687 0.00596 -0.01331 A36 A37 A38 A39 A40 1 0.01843 -0.01455 0.01799 -0.00329 0.02952 A41 A42 A43 A44 A45 1 -0.02785 -0.00673 0.00178 -0.00163 -0.00023 A46 A47 A48 A49 D1 1 0.00411 -0.00396 -0.00022 -0.00215 -0.03795 D2 D3 D4 D5 D6 1 -0.01226 -0.03053 -0.04299 -0.01731 -0.03558 D7 D8 D9 D10 D11 1 -0.03262 -0.00693 -0.02520 0.03626 0.02745 D12 D13 D14 D15 D16 1 0.02637 0.03800 0.02920 0.02812 0.03401 D17 D18 D19 D20 D21 1 0.02521 0.02413 0.02348 0.20823 0.02020 D22 D23 D24 D25 D26 1 0.20496 0.04723 0.23199 -0.08037 -0.12167 D27 D28 D29 D30 D31 1 -0.12106 -0.12298 -0.16428 -0.16367 -0.10618 D32 D33 D34 D35 D36 1 -0.14748 -0.14687 0.00312 0.00851 0.01026 D37 D38 D39 D40 D41 1 0.00072 0.00611 0.00786 0.01504 0.02042 D42 D43 D44 D45 D46 1 0.02217 -0.02814 -0.21922 -0.01419 -0.20527 D47 D48 D49 D50 D51 1 -0.01794 -0.20902 -0.13949 -0.13283 -0.10349 D52 D53 D54 D55 D56 1 -0.11351 -0.10685 -0.07751 -0.12624 -0.11959 D57 D58 D59 D60 D61 1 -0.09025 0.01673 0.15872 -0.13619 0.00579 D62 D63 D64 D65 D66 1 -0.16389 -0.15553 0.00682 0.01517 0.16870 D67 D68 D69 D70 D71 1 0.15968 -0.01618 -0.02520 0.12296 0.15754 D72 D73 D74 D75 D76 1 0.14859 0.16774 0.20232 0.19337 0.15752 D77 D78 D79 D80 D81 1 0.19210 0.18316 0.02064 0.02866 -0.01749 D82 1 -0.02495 RFO step: Lambda0=1.269834810D-02 Lambda=-1.53206772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.02963067 RMS(Int)= 0.00054511 Iteration 2 RMS(Cart)= 0.00074227 RMS(Int)= 0.00021935 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00021935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95277 0.00168 0.00000 0.00473 0.00466 2.95743 R2 2.97204 -0.00076 0.00000 0.00214 0.00205 2.97409 R3 2.04438 -0.00008 0.00000 0.00006 0.00006 2.04444 R4 2.04670 -0.00014 0.00000 -0.00017 -0.00017 2.04652 R5 2.82583 0.00013 0.00000 0.00451 0.00464 2.83046 R6 2.03908 0.00000 0.00000 -0.00035 -0.00035 2.03873 R7 2.96350 0.00034 0.00000 0.00057 0.00052 2.96402 R8 2.96544 0.00113 0.00000 0.00398 0.00396 2.96940 R9 2.81890 0.00001 0.00000 0.00021 0.00032 2.81923 R10 2.03931 0.00003 0.00000 -0.00027 -0.00027 2.03904 R11 2.95900 0.00041 0.00000 0.00112 0.00101 2.96001 R12 2.04480 0.00003 0.00000 -0.00003 -0.00003 2.04476 R13 2.04722 -0.00032 0.00000 -0.00021 -0.00021 2.04700 R14 2.49085 0.00006 0.00000 0.00155 0.00222 2.49307 R15 2.80408 -0.00001 0.00000 0.00087 0.00101 2.80509 R16 2.80383 -0.00006 0.00000 0.00000 0.00012 2.80395 R17 2.04569 0.00001 0.00000 0.00023 0.00023 2.04592 R18 2.04528 0.00001 0.00000 -0.00032 -0.00032 2.04496 R19 2.90751 0.00060 0.00000 -0.00451 -0.00465 2.90286 R20 2.04321 0.00003 0.00000 -0.00023 -0.00023 2.04298 R21 2.04807 -0.00053 0.00000 -0.00108 -0.00108 2.04700 R22 2.64166 -0.00002 0.00000 -0.00057 -0.00089 2.64076 R23 2.24553 0.00000 0.00000 0.00005 0.00005 2.24558 R24 2.64217 0.00000 0.00000 -0.00096 -0.00126 2.64091 R25 2.24584 -0.00001 0.00000 0.00008 0.00008 2.24592 A1 1.87445 0.00026 0.00000 -0.00341 -0.00354 1.87091 A2 1.92983 -0.00010 0.00000 -0.00049 -0.00046 1.92937 A3 1.91148 0.00024 0.00000 0.00337 0.00341 1.91489 A4 1.93386 -0.00033 0.00000 -0.00122 -0.00112 1.93274 A5 1.92302 0.00003 0.00000 0.00154 0.00151 1.92453 A6 1.89135 -0.00009 0.00000 0.00028 0.00026 1.89161 A7 1.78248 0.00022 0.00000 -0.01281 -0.01269 1.76979 A8 1.98944 -0.00016 0.00000 0.00571 0.00569 1.99513 A9 1.79031 0.00086 0.00000 0.00091 0.00090 1.79121 A10 1.95850 0.00021 0.00000 -0.00166 -0.00176 1.95673 A11 1.95986 -0.00084 0.00000 0.00500 0.00506 1.96492 A12 1.96909 -0.00022 0.00000 0.00202 0.00197 1.97105 A13 1.83982 0.00025 0.00000 -0.00660 -0.00661 1.83321 A14 1.93711 0.00002 0.00000 0.00094 0.00095 1.93806 A15 1.92123 0.00028 0.00000 0.00398 0.00394 1.92517 A16 2.00259 -0.00005 0.00000 0.00267 0.00256 2.00515 A17 1.79468 -0.00059 0.00000 -0.00066 -0.00046 1.79422 A18 1.96002 0.00008 0.00000 -0.00059 -0.00063 1.95939 A19 1.94036 0.00002 0.00000 0.00079 0.00078 1.94115 A20 1.91649 0.00009 0.00000 0.00033 0.00037 1.91686 A21 1.93211 -0.00032 0.00000 -0.00083 -0.00086 1.93125 A22 1.89639 0.00025 0.00000 0.00015 0.00015 1.89654 A23 1.89682 0.00012 0.00000 0.00000 0.00000 1.89682 A24 1.88026 -0.00016 0.00000 -0.00047 -0.00047 1.87979 A25 2.04844 -0.00003 0.00000 0.00201 0.00170 2.05014 A26 2.29785 0.00031 0.00000 -0.01561 -0.01692 2.28093 A27 1.90506 -0.00003 0.00000 -0.00169 -0.00200 1.90306 A28 2.00093 0.00032 0.00000 -0.00238 -0.00253 1.99840 A29 2.36552 -0.00027 0.00000 -0.00515 -0.00688 2.35864 A30 1.91004 0.00003 0.00000 0.00009 -0.00015 1.90990 A31 1.86275 0.00002 0.00000 -0.00672 -0.00669 1.85606 A32 1.98056 -0.00031 0.00000 0.00564 0.00570 1.98626 A33 1.86802 0.00048 0.00000 -0.00295 -0.00315 1.86487 A34 1.88332 0.00010 0.00000 0.00290 0.00289 1.88621 A35 1.90497 0.00012 0.00000 -0.00360 -0.00355 1.90143 A36 1.96091 -0.00038 0.00000 0.00383 0.00385 1.96476 A37 1.89995 0.00008 0.00000 -0.00235 -0.00241 1.89754 A38 1.99078 -0.00026 0.00000 0.00261 0.00262 1.99340 A39 1.83932 0.00028 0.00000 0.00102 0.00101 1.84033 A40 1.96983 -0.00001 0.00000 0.00629 0.00630 1.97613 A41 1.88438 0.00003 0.00000 -0.00648 -0.00647 1.87791 A42 1.87195 -0.00009 0.00000 -0.00202 -0.00202 1.86994 A43 1.83823 -0.00002 0.00000 0.00079 0.00108 1.83931 A44 2.30093 0.00003 0.00000 -0.00074 -0.00088 2.30005 A45 2.14397 -0.00001 0.00000 -0.00008 -0.00023 2.14375 A46 1.84074 -0.00001 0.00000 0.00152 0.00184 1.84258 A47 2.29873 0.00002 0.00000 -0.00151 -0.00167 2.29706 A48 2.14366 -0.00001 0.00000 -0.00004 -0.00020 2.14347 A49 1.93033 0.00003 0.00000 -0.00082 -0.00093 1.92940 D1 -1.11817 0.00053 0.00000 -0.01343 -0.01361 -1.13179 D2 3.04870 0.00022 0.00000 -0.00607 -0.00617 3.04253 D3 0.91432 0.00000 0.00000 -0.01226 -0.01232 0.90200 D4 0.99376 0.00023 0.00000 -0.01735 -0.01745 0.97631 D5 -1.12256 -0.00008 0.00000 -0.00998 -0.01001 -1.13257 D6 3.02625 -0.00030 0.00000 -0.01618 -0.01616 3.01009 D7 3.07678 0.00021 0.00000 -0.01518 -0.01526 3.06152 D8 0.96046 -0.00010 0.00000 -0.00781 -0.00782 0.95265 D9 -1.17391 -0.00032 0.00000 -0.01401 -0.01397 -1.18788 D10 0.24754 -0.00043 0.00000 0.01387 0.01387 0.26142 D11 2.34670 -0.00004 0.00000 0.01478 0.01481 2.36151 D12 -1.86259 -0.00037 0.00000 0.01390 0.01393 -1.84866 D13 -1.86184 -0.00027 0.00000 0.01733 0.01731 -1.84453 D14 0.23731 0.00012 0.00000 0.01824 0.01824 0.25556 D15 2.31121 -0.00022 0.00000 0.01736 0.01737 2.32858 D16 2.32839 0.00004 0.00000 0.01676 0.01672 2.34511 D17 -1.85564 0.00043 0.00000 0.01767 0.01766 -1.83798 D18 0.21826 0.00009 0.00000 0.01680 0.01678 0.23504 D19 1.00435 -0.00028 0.00000 0.00715 0.00714 1.01149 D20 -1.83590 -0.00147 0.00000 0.07780 0.07755 -1.75835 D21 -3.14128 -0.00023 0.00000 0.00518 0.00523 -3.13605 D22 0.30166 -0.00141 0.00000 0.07583 0.07565 0.37730 D23 -0.90150 -0.00106 0.00000 0.01077 0.01073 -0.89077 D24 2.54144 -0.00224 0.00000 0.08143 0.08114 2.62258 D25 -1.43256 0.00178 0.00000 -0.01324 -0.01330 -1.44586 D26 2.63361 0.00192 0.00000 -0.02172 -0.02177 2.61184 D27 0.58503 0.00199 0.00000 -0.02132 -0.02138 0.56365 D28 0.46833 0.00215 0.00000 -0.02555 -0.02547 0.44285 D29 -1.74869 0.00229 0.00000 -0.03403 -0.03394 -1.78263 D30 2.48592 0.00236 0.00000 -0.03363 -0.03355 2.45237 D31 2.70252 0.00153 0.00000 -0.02184 -0.02187 2.68065 D32 0.48550 0.00167 0.00000 -0.03032 -0.03034 0.45516 D33 -1.56307 0.00174 0.00000 -0.02992 -0.02995 -1.59302 D34 0.79578 -0.00015 0.00000 -0.00264 -0.00247 0.79331 D35 -1.31522 -0.00044 0.00000 -0.00364 -0.00352 -1.31874 D36 2.92653 -0.00045 0.00000 -0.00316 -0.00304 2.92349 D37 2.97398 -0.00003 0.00000 -0.00314 -0.00311 2.97087 D38 0.86297 -0.00032 0.00000 -0.00414 -0.00415 0.85882 D39 -1.17846 -0.00034 0.00000 -0.00366 -0.00368 -1.18214 D40 -1.12830 0.00028 0.00000 -0.00034 -0.00037 -1.12867 D41 3.04388 -0.00001 0.00000 -0.00135 -0.00142 3.04246 D42 1.00245 -0.00002 0.00000 -0.00087 -0.00094 1.00151 D43 -1.05472 0.00042 0.00000 -0.00607 -0.00622 -1.06093 D44 1.94602 0.00131 0.00000 -0.08396 -0.08399 1.86203 D45 3.09183 0.00024 0.00000 -0.00416 -0.00423 3.08760 D46 -0.19062 0.00114 0.00000 -0.08205 -0.08200 -0.27263 D47 0.95837 0.00058 0.00000 -0.00447 -0.00457 0.95380 D48 -2.32408 0.00148 0.00000 -0.08235 -0.08234 -2.40642 D49 2.69359 0.00135 0.00000 -0.03000 -0.02998 2.66360 D50 -1.51751 0.00131 0.00000 -0.02758 -0.02755 -1.54505 D51 0.65575 0.00096 0.00000 -0.02107 -0.02111 0.63464 D52 0.74005 0.00124 0.00000 -0.02376 -0.02380 0.71625 D53 2.81215 0.00120 0.00000 -0.02133 -0.02137 2.79078 D54 -1.29779 0.00085 0.00000 -0.01483 -0.01493 -1.31271 D55 -1.42188 0.00164 0.00000 -0.02624 -0.02626 -1.44814 D56 0.65021 0.00160 0.00000 -0.02382 -0.02382 0.62639 D57 2.82347 0.00125 0.00000 -0.01731 -0.01738 2.80608 D58 0.11646 -0.00040 0.00000 0.00311 0.00326 0.11972 D59 -2.92066 -0.00103 0.00000 0.06126 0.06174 -2.85892 D60 3.02110 0.00059 0.00000 -0.05500 -0.05545 2.96564 D61 -0.01602 -0.00004 0.00000 0.00315 0.00302 -0.01300 D62 2.88377 0.00109 0.00000 -0.06356 -0.06306 2.82071 D63 -0.24732 0.00099 0.00000 -0.06016 -0.05986 -0.30718 D64 0.02496 -0.00002 0.00000 0.00203 0.00210 0.02706 D65 -3.10613 -0.00011 0.00000 0.00543 0.00530 -3.10083 D66 -3.00471 -0.00080 0.00000 0.06804 0.06812 -2.93659 D67 0.12670 -0.00082 0.00000 0.06452 0.06450 0.19120 D68 0.00115 0.00009 0.00000 -0.00713 -0.00699 -0.00584 D69 3.13256 0.00006 0.00000 -0.01065 -0.01062 3.12194 D70 0.55133 -0.00180 0.00000 0.02468 0.02470 0.57603 D71 2.78026 -0.00209 0.00000 0.03103 0.03105 2.81130 D72 -1.43699 -0.00218 0.00000 0.02804 0.02805 -1.40895 D73 -1.45843 -0.00214 0.00000 0.03591 0.03592 -1.42251 D74 0.77050 -0.00243 0.00000 0.04226 0.04226 0.81276 D75 2.83644 -0.00252 0.00000 0.03926 0.03926 2.87570 D76 2.73650 -0.00210 0.00000 0.03227 0.03225 2.76875 D77 -1.31775 -0.00239 0.00000 0.03861 0.03859 -1.27916 D78 0.74818 -0.00249 0.00000 0.03562 0.03559 0.78378 D79 0.01525 -0.00010 0.00000 0.00845 0.00836 0.02361 D80 -3.11731 -0.00008 0.00000 0.01158 0.01158 -3.10573 D81 -0.02427 0.00007 0.00000 -0.00672 -0.00670 -0.03098 D82 3.10799 0.00016 0.00000 -0.00975 -0.00956 3.09842 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.116468 0.001800 NO RMS Displacement 0.029884 0.001200 NO Predicted change in Energy= 2.744119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025704 -0.189400 0.152154 2 6 0 0.053222 0.066843 1.694019 3 6 0 2.495513 0.076208 0.708133 4 6 0 1.415893 0.047329 -0.433225 5 1 0 -0.359612 -1.198727 -0.048380 6 1 0 -0.730706 0.499121 -0.297002 7 1 0 1.665482 -0.745529 -1.125973 8 1 0 1.459014 0.984142 -0.975354 9 6 0 0.967174 -1.036376 2.131119 10 6 0 2.165792 -1.086922 1.582255 11 1 0 3.493422 0.067364 0.297810 12 1 0 -0.899012 0.029722 2.199779 13 6 0 2.253667 1.300931 1.654217 14 1 0 2.651378 1.021753 2.621702 15 1 0 2.753746 2.205616 1.334051 16 6 0 0.732440 1.478449 1.772730 17 1 0 0.437334 2.065237 2.631429 18 1 0 0.395173 2.010372 0.891433 19 6 0 2.764031 -2.422819 1.825370 20 6 0 0.670128 -2.344502 2.766709 21 8 0 1.810267 -3.127095 2.565061 22 8 0 3.803743 -2.896184 1.498258 23 8 0 -0.294501 -2.745779 3.333261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565005 0.000000 3 C 2.595419 2.633790 0.000000 4 C 1.573821 2.526346 1.571340 0.000000 5 H 1.081873 2.192727 3.217065 2.202993 0.000000 6 H 1.082972 2.183019 3.405531 2.197854 1.755622 7 H 2.191574 3.348386 2.174430 1.082043 2.338290 8 H 2.202921 3.153291 2.175500 1.083228 2.988578 9 C 2.370544 1.497817 2.366126 2.819863 2.556743 10 C 2.766476 2.409692 1.491870 2.431261 3.008178 11 H 3.531486 3.712732 1.079011 2.202485 4.070467 12 H 2.236839 1.078851 3.708095 3.505967 2.618063 13 C 3.110115 2.523196 1.566368 2.575033 3.997043 14 H 3.838272 2.919395 2.140116 3.436351 4.596295 15 H 3.854650 3.463635 2.234465 3.093755 4.815980 16 C 2.445971 1.568492 2.491601 2.716883 3.417059 17 H 3.382987 2.240504 3.448392 3.797583 4.297669 18 H 2.358531 2.130348 2.861121 2.578784 3.428011 19 C 3.945939 3.682954 2.750538 3.608373 3.842718 20 C 3.458981 2.710317 3.664642 4.064062 3.209032 21 O 4.221726 3.747955 3.765488 4.384315 3.906028 22 O 4.878868 4.783750 3.342287 4.254025 4.754680 23 O 4.089837 3.273967 4.758055 4.991324 3.719288 6 7 8 9 10 6 H 0.000000 7 H 2.824546 0.000000 8 H 2.343135 1.748450 0.000000 9 C 3.337112 3.343782 3.738258 0.000000 10 C 3.799584 2.775132 3.366037 1.319277 0.000000 11 H 4.287595 2.455467 2.569094 3.310769 2.178251 12 H 2.546090 4.270629 4.068497 2.150332 3.319827 13 C 3.654674 3.501916 2.765225 2.710258 2.390553 14 H 4.497830 4.259148 3.789718 2.704275 2.400574 15 H 4.208785 3.993156 2.915764 3.786511 3.353819 16 C 2.717291 3.770826 2.885171 2.551056 2.944811 17 H 3.520333 4.850445 3.901471 3.186070 3.744922 18 H 2.227973 3.643981 2.381133 3.338664 3.633945 19 C 5.025473 3.567988 4.599403 2.290066 1.483784 20 C 4.408498 4.324398 5.070034 1.484387 2.285049 21 O 5.272323 4.395061 5.436929 2.295696 2.292294 22 O 5.942414 4.010496 5.164635 3.450439 2.442001 23 O 4.888605 5.265672 5.962490 2.441112 3.445413 11 12 13 14 15 11 H 0.000000 12 H 4.786687 0.000000 13 C 2.213259 3.442818 0.000000 14 H 2.649598 3.710446 1.082655 0.000000 15 H 2.488581 4.338968 1.082146 1.752158 0.000000 16 C 3.433595 2.223244 1.536129 2.147475 2.192462 17 H 4.333237 2.472946 2.199585 2.447641 2.658696 18 H 3.704971 2.703638 2.130527 3.010259 2.407675 19 C 3.011057 4.424141 3.762456 3.537218 4.654451 20 C 4.459098 2.901819 4.127277 3.908715 5.205531 21 O 4.263568 4.176018 4.542428 4.233629 5.553679 22 O 3.212475 5.582918 4.476922 4.235600 5.211317 23 O 5.610356 3.058369 5.068354 4.835164 6.148574 16 17 18 19 20 16 C 0.000000 17 H 1.081097 0.000000 18 H 1.083224 1.741371 0.000000 19 C 4.398866 5.119169 5.112426 0.000000 20 C 3.950549 4.417951 4.749441 2.297103 0.000000 21 O 4.795888 5.371189 5.585436 1.397431 1.397509 22 O 5.352164 6.101843 6.005071 1.188310 3.425327 23 O 4.618871 4.916709 5.390653 3.425297 1.188492 21 22 23 21 O 0.000000 22 O 2.272737 0.000000 23 O 2.272792 4.492824 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 -1.484007 0.771715 1.397881 2 6 0 -1.108514 1.295377 -0.028311 3 6 0 -1.072188 -1.338010 -0.056652 4 6 0 -1.673427 -0.786680 1.286351 5 1 0 -0.704577 1.013012 2.108312 6 1 0 -2.403615 1.238714 1.728128 7 1 0 -1.178356 -1.276769 2.114321 8 1 0 -2.723805 -1.047916 1.329281 9 6 0 0.218612 0.635960 -0.245938 10 6 0 0.261368 -0.681079 -0.182133 11 1 0 -1.048750 -2.416766 -0.056606 12 1 0 -1.045589 2.369678 -0.104701 13 6 0 -1.859710 -0.761553 -1.281812 14 1 0 -1.164826 -0.748684 -2.111940 15 1 0 -2.716012 -1.357134 -1.570030 16 6 0 -2.239421 0.683965 -0.926861 17 1 0 -2.491715 1.282866 -1.790826 18 1 0 -3.119651 0.646001 -0.296679 19 6 0 1.669745 -1.122355 -0.029277 20 6 0 1.597364 1.171739 -0.121882 21 8 0 2.427162 0.051966 -0.019047 22 8 0 2.153499 -2.201933 0.082847 23 8 0 2.011585 2.285283 -0.090982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2882450 0.8044429 0.6144322 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7076291724 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698387473 A.U. after 13 cycles Convg = 0.7286D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002985556 0.001202493 -0.001050390 2 6 0.001939127 0.000295927 0.000878613 3 6 0.001928301 0.001188871 0.002941826 4 6 -0.000549097 -0.000110338 -0.000548445 5 1 -0.000124235 0.000196133 -0.000243704 6 1 0.000075116 -0.000160514 -0.000200524 7 1 0.000101120 0.000378043 -0.000477525 8 1 -0.000498780 -0.000278046 0.000029476 9 6 -0.001537150 -0.002968205 -0.004123308 10 6 -0.006144982 -0.002670111 -0.005733948 11 1 0.000484577 -0.002318516 0.001090515 12 1 -0.001809768 0.000318224 -0.003402810 13 6 0.001283797 -0.003202360 0.002466008 14 1 0.002832230 0.005231809 0.000238687 15 1 -0.002362975 -0.000537372 -0.005052136 16 6 -0.001572696 0.000008568 -0.002039687 17 1 0.002436307 -0.004615905 0.004079529 18 1 -0.002532557 0.004384287 0.003675589 19 6 0.002628263 0.001818263 0.003501053 20 6 0.000617521 0.001984071 0.004405895 21 8 0.000281568 0.000226116 0.000586752 22 8 -0.000189732 -0.000164277 -0.000471344 23 8 -0.000271510 -0.000207160 -0.000550124 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144982 RMS 0.002349685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002812637 RMS 0.000992690 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- 0.00488 0.00542 0.00647 0.01512 0.01518 Eigenvalues --- 0.02202 0.02358 0.02474 0.03137 0.03280 Eigenvalues --- 0.04602 0.04660 0.04720 0.04795 0.04964 Eigenvalues --- 0.05004 0.05093 0.05690 0.05834 0.06955 Eigenvalues --- 0.07763 0.07763 0.08279 0.08295 0.08995 Eigenvalues --- 0.09096 0.09391 0.09737 0.10954 0.11227 Eigenvalues --- 0.11604 0.12567 0.14205 0.15041 0.21447 Eigenvalues --- 0.22034 0.23089 0.23353 0.23903 0.24948 Eigenvalues --- 0.25588 0.26313 0.27477 0.27837 0.28739 Eigenvalues --- 0.29846 0.33818 0.35169 0.36148 0.36807 Eigenvalues --- 0.36972 0.37122 0.37377 0.37629 0.37796 Eigenvalues --- 0.37830 0.38056 0.38085 0.38309 0.38528 Eigenvalues --- 0.59477 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00659 -0.01089 0.00024 0.00053 0.00110 R6 R7 R8 R9 R10 1 -0.00054 -0.00064 0.00093 -0.00194 -0.00057 R11 R12 R13 R14 R15 1 0.00687 -0.00139 0.00038 -0.00044 -0.00024 R16 R17 R18 R19 R20 1 -0.00111 -0.00064 0.00010 0.00563 -0.00011 R21 R22 R23 R24 R25 1 -0.00012 0.00092 0.00003 0.00025 0.00004 A1 A2 A3 A4 A5 1 -0.01055 -0.02690 0.03470 -0.01009 0.00981 A6 A7 A8 A9 A10 1 0.00346 -0.02467 0.00420 0.01885 0.00900 A11 A12 A13 A14 A15 1 -0.00457 -0.00403 0.03891 0.00771 -0.04871 A16 A17 A18 A19 A20 1 -0.00520 -0.00619 0.01146 -0.01075 0.01948 A21 A22 A23 A24 A25 1 -0.01728 0.04477 -0.03570 0.00049 -0.00969 A26 A27 A28 A29 A30 1 0.00967 -0.00055 0.00923 -0.00125 0.00127 A31 A32 A33 A34 A35 1 0.00637 0.00045 -0.01042 0.00410 -0.00053 A36 A37 A38 A39 A40 1 0.00034 0.00087 -0.00250 -0.00005 -0.00077 A41 A42 A43 A44 A45 1 0.00579 -0.00280 -0.00088 0.00082 0.00007 A46 A47 A48 A49 D1 1 -0.00014 0.00026 -0.00009 0.00020 -0.11215 D2 D3 D4 D5 D6 1 -0.10919 -0.11938 -0.14667 -0.14371 -0.15390 D7 D8 D9 D10 D11 1 -0.13719 -0.13423 -0.14442 0.17299 0.23496 D12 D13 D14 D15 D16 1 0.23711 0.21823 0.28021 0.28236 0.21404 D17 D18 D19 D20 D21 1 0.27601 0.27816 -0.01333 -0.01049 -0.01890 D22 D23 D24 D25 D26 1 -0.01606 -0.02063 -0.01779 0.01020 0.01243 D27 D28 D29 D30 D31 1 0.01725 -0.01012 -0.00788 -0.00306 -0.00507 D32 D33 D34 D35 D36 1 -0.00284 0.00198 -0.14275 -0.18959 -0.19517 D37 D38 D39 D40 D41 1 -0.11907 -0.16591 -0.17149 -0.13428 -0.18111 D42 D43 D44 D45 D46 1 -0.18670 0.02454 0.08655 -0.00996 0.05205 D47 D48 D49 D50 D51 1 -0.01693 0.04508 0.00981 0.01938 0.01231 D52 D53 D54 D55 D56 1 -0.01232 -0.00276 -0.00983 -0.00831 0.00125 D57 D58 D59 D60 D61 1 -0.00582 0.03272 -0.01289 0.03309 -0.01252 D62 D63 D64 D65 D66 1 0.00454 0.00239 0.00895 0.00679 -0.04906 D67 D68 D69 D70 D71 1 -0.04832 0.01148 0.01222 0.02373 0.02052 D72 D73 D74 D75 D76 1 0.02041 0.02193 0.01872 0.01861 0.01693 D77 D78 D79 D80 D81 1 0.01372 0.01361 -0.00558 -0.00625 -0.00146 D82 1 0.00046 RFO step: Lambda0=4.889816470D-03 Lambda=-9.64783214D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.02306374 RMS(Int)= 0.00047841 Iteration 2 RMS(Cart)= 0.00054281 RMS(Int)= 0.00007537 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95743 0.00103 0.00000 -0.00201 -0.00198 2.95545 R2 2.97409 -0.00110 0.00000 0.00313 0.00318 2.97727 R3 2.04444 -0.00010 0.00000 -0.00007 -0.00007 2.04437 R4 2.04652 -0.00007 0.00000 -0.00016 -0.00016 2.04636 R5 2.83046 -0.00006 0.00000 -0.00042 -0.00042 2.83004 R6 2.03873 -0.00001 0.00000 0.00017 0.00017 2.03890 R7 2.96402 -0.00019 0.00000 0.00011 0.00009 2.96411 R8 2.96940 0.00095 0.00000 -0.00037 -0.00037 2.96904 R9 2.81923 0.00023 0.00000 0.00057 0.00056 2.81979 R10 2.03904 0.00005 0.00000 0.00018 0.00018 2.03921 R11 2.96001 0.00053 0.00000 -0.00214 -0.00214 2.95787 R12 2.04476 0.00005 0.00000 0.00042 0.00042 2.04518 R13 2.04700 -0.00028 0.00000 -0.00011 -0.00011 2.04689 R14 2.49307 -0.00020 0.00000 0.00009 0.00008 2.49315 R15 2.80509 -0.00004 0.00000 0.00006 0.00005 2.80514 R16 2.80395 -0.00003 0.00000 0.00033 0.00034 2.80428 R17 2.04592 -0.00010 0.00000 0.00019 0.00019 2.04611 R18 2.04496 -0.00005 0.00000 -0.00002 -0.00002 2.04494 R19 2.90286 0.00081 0.00000 -0.00149 -0.00151 2.90135 R20 2.04298 0.00007 0.00000 0.00004 0.00004 2.04302 R21 2.04700 -0.00005 0.00000 0.00004 0.00004 2.04704 R22 2.64076 0.00011 0.00000 -0.00026 -0.00026 2.64051 R23 2.24558 0.00003 0.00000 -0.00001 -0.00001 2.24557 R24 2.64091 0.00010 0.00000 -0.00006 -0.00006 2.64085 R25 2.24592 0.00003 0.00000 -0.00002 -0.00002 2.24591 A1 1.87091 0.00040 0.00000 0.00332 0.00288 1.87379 A2 1.92937 -0.00021 0.00000 0.00798 0.00806 1.93743 A3 1.91489 0.00022 0.00000 -0.01043 -0.01029 1.90460 A4 1.93274 -0.00035 0.00000 0.00298 0.00305 1.93580 A5 1.92453 -0.00001 0.00000 -0.00292 -0.00281 1.92172 A6 1.89161 -0.00005 0.00000 -0.00107 -0.00110 1.89051 A7 1.76979 0.00055 0.00000 0.00767 0.00759 1.77738 A8 1.99513 -0.00019 0.00000 -0.00143 -0.00131 1.99382 A9 1.79121 0.00046 0.00000 -0.00546 -0.00558 1.78563 A10 1.95673 0.00009 0.00000 -0.00261 -0.00262 1.95411 A11 1.96492 -0.00047 0.00000 0.00112 0.00121 1.96612 A12 1.97105 -0.00034 0.00000 0.00112 0.00110 1.97216 A13 1.83321 0.00039 0.00000 -0.01145 -0.01157 1.82164 A14 1.93806 -0.00001 0.00000 -0.00226 -0.00215 1.93590 A15 1.92517 0.00005 0.00000 0.01443 0.01435 1.93952 A16 2.00515 -0.00011 0.00000 0.00144 0.00139 2.00654 A17 1.79422 -0.00041 0.00000 0.00191 0.00204 1.79626 A18 1.95939 0.00009 0.00000 -0.00346 -0.00349 1.95590 A19 1.94115 -0.00010 0.00000 0.00318 0.00268 1.94382 A20 1.91686 0.00005 0.00000 -0.00581 -0.00572 1.91114 A21 1.93125 -0.00019 0.00000 0.00516 0.00521 1.93646 A22 1.89654 0.00033 0.00000 -0.01333 -0.01319 1.88336 A23 1.89682 0.00008 0.00000 0.01066 0.01074 1.90756 A24 1.87979 -0.00017 0.00000 -0.00016 -0.00017 1.87962 A25 2.05014 -0.00013 0.00000 0.00283 0.00276 2.05289 A26 2.28093 0.00041 0.00000 -0.00255 -0.00251 2.27842 A27 1.90306 0.00015 0.00000 0.00020 0.00022 1.90328 A28 1.99840 0.00029 0.00000 -0.00263 -0.00274 1.99566 A29 2.35864 -0.00009 0.00000 0.00040 0.00040 2.35904 A30 1.90990 0.00001 0.00000 -0.00038 -0.00040 1.90950 A31 1.85606 0.00047 0.00000 -0.00175 -0.00174 1.85432 A32 1.98626 -0.00039 0.00000 -0.00039 -0.00032 1.98594 A33 1.86487 0.00018 0.00000 0.00333 0.00320 1.86808 A34 1.88621 -0.00018 0.00000 -0.00123 -0.00125 1.88496 A35 1.90143 0.00019 0.00000 0.00025 0.00034 1.90176 A36 1.96476 -0.00021 0.00000 -0.00028 -0.00029 1.96446 A37 1.89754 0.00013 0.00000 -0.00009 -0.00011 1.89743 A38 1.99340 -0.00014 0.00000 0.00054 0.00056 1.99396 A39 1.84033 -0.00009 0.00000 0.00010 0.00009 1.84042 A40 1.97613 -0.00036 0.00000 -0.00002 0.00002 1.97615 A41 1.87791 0.00058 0.00000 -0.00154 -0.00158 1.87634 A42 1.86994 -0.00006 0.00000 0.00089 0.00089 1.87083 A43 1.83931 -0.00006 0.00000 0.00025 0.00025 1.83956 A44 2.30005 -0.00001 0.00000 -0.00024 -0.00024 2.29981 A45 2.14375 0.00007 0.00000 -0.00002 -0.00002 2.14373 A46 1.84258 -0.00013 0.00000 0.00001 0.00000 1.84258 A47 2.29706 0.00004 0.00000 -0.00005 -0.00004 2.29701 A48 2.14347 0.00009 0.00000 0.00003 0.00004 2.14350 A49 1.92940 0.00003 0.00000 -0.00005 -0.00005 1.92936 D1 -1.13179 0.00057 0.00000 0.03392 0.03392 -1.09787 D2 3.04253 0.00021 0.00000 0.03284 0.03284 3.07536 D3 0.90200 0.00042 0.00000 0.03598 0.03598 0.93798 D4 0.97631 0.00027 0.00000 0.04426 0.04424 1.02055 D5 -1.13257 -0.00009 0.00000 0.04318 0.04316 -1.08941 D6 3.01009 0.00012 0.00000 0.04632 0.04630 3.05639 D7 3.06152 0.00022 0.00000 0.04131 0.04134 3.10286 D8 0.95265 -0.00014 0.00000 0.04023 0.04026 0.99290 D9 -1.18788 0.00006 0.00000 0.04337 0.04340 -1.14448 D10 0.26142 -0.00057 0.00000 -0.05213 -0.05215 0.20926 D11 2.36151 -0.00018 0.00000 -0.07060 -0.07064 2.29087 D12 -1.84866 -0.00047 0.00000 -0.07125 -0.07124 -1.91990 D13 -1.84453 -0.00036 0.00000 -0.06566 -0.06564 -1.91018 D14 0.25556 0.00003 0.00000 -0.08413 -0.08413 0.17143 D15 2.32858 -0.00026 0.00000 -0.08478 -0.08473 2.24385 D16 2.34511 -0.00006 0.00000 -0.06436 -0.06440 2.28071 D17 -1.83798 0.00033 0.00000 -0.08282 -0.08288 -1.92087 D18 0.23504 0.00003 0.00000 -0.08348 -0.08349 0.15155 D19 1.01149 -0.00044 0.00000 0.00383 0.00369 1.01518 D20 -1.75835 -0.00201 0.00000 0.00185 0.00176 -1.75659 D21 -3.13605 -0.00029 0.00000 0.00551 0.00545 -3.13060 D22 0.37730 -0.00186 0.00000 0.00353 0.00352 0.38082 D23 -0.89077 -0.00108 0.00000 0.00576 0.00574 -0.88502 D24 2.62258 -0.00265 0.00000 0.00378 0.00381 2.62640 D25 -1.44586 0.00135 0.00000 -0.00217 -0.00203 -1.44789 D26 2.61184 0.00183 0.00000 -0.00249 -0.00241 2.60943 D27 0.56365 0.00204 0.00000 -0.00394 -0.00386 0.55979 D28 0.44285 0.00205 0.00000 0.00423 0.00425 0.44710 D29 -1.78263 0.00253 0.00000 0.00392 0.00387 -1.77876 D30 2.45237 0.00273 0.00000 0.00247 0.00242 2.45479 D31 2.68065 0.00147 0.00000 0.00254 0.00261 2.68325 D32 0.45516 0.00195 0.00000 0.00223 0.00223 0.45739 D33 -1.59302 0.00215 0.00000 0.00078 0.00078 -1.59225 D34 0.79331 -0.00016 0.00000 0.04274 0.04270 0.83602 D35 -1.31874 -0.00039 0.00000 0.05671 0.05668 -1.26206 D36 2.92349 -0.00041 0.00000 0.05837 0.05833 2.98182 D37 2.97087 -0.00005 0.00000 0.03566 0.03567 3.00654 D38 0.85882 -0.00028 0.00000 0.04963 0.04965 0.90847 D39 -1.18214 -0.00030 0.00000 0.05129 0.05130 -1.13084 D40 -1.12867 0.00010 0.00000 0.04011 0.04013 -1.08854 D41 3.04246 -0.00013 0.00000 0.05407 0.05411 3.09657 D42 1.00151 -0.00015 0.00000 0.05573 0.05576 1.05726 D43 -1.06093 0.00050 0.00000 -0.00709 -0.00693 -1.06786 D44 1.86203 0.00189 0.00000 -0.02464 -0.02453 1.83750 D45 3.08760 0.00030 0.00000 0.00311 0.00318 3.09078 D46 -0.27263 0.00170 0.00000 -0.01445 -0.01442 -0.28705 D47 0.95380 0.00054 0.00000 0.00526 0.00530 0.95910 D48 -2.40642 0.00193 0.00000 -0.01229 -0.01230 -2.41873 D49 2.66360 0.00171 0.00000 -0.00167 -0.00177 2.66183 D50 -1.54505 0.00157 0.00000 -0.00458 -0.00465 -1.54970 D51 0.63464 0.00118 0.00000 -0.00270 -0.00284 0.63180 D52 0.71625 0.00145 0.00000 0.00475 0.00476 0.72100 D53 2.79078 0.00131 0.00000 0.00185 0.00188 2.79266 D54 -1.31271 0.00092 0.00000 0.00372 0.00368 -1.30903 D55 -1.44814 0.00181 0.00000 0.00368 0.00367 -1.44447 D56 0.62639 0.00167 0.00000 0.00078 0.00079 0.62718 D57 2.80608 0.00127 0.00000 0.00265 0.00260 2.80868 D58 0.11972 -0.00034 0.00000 -0.01001 -0.00999 0.10973 D59 -2.85892 -0.00136 0.00000 0.00289 0.00292 -2.85599 D60 2.96564 0.00098 0.00000 -0.00915 -0.00916 2.95649 D61 -0.01300 -0.00004 0.00000 0.00375 0.00376 -0.00924 D62 2.82071 0.00137 0.00000 -0.00039 -0.00045 2.82026 D63 -0.30718 0.00133 0.00000 0.00021 0.00017 -0.30701 D64 0.02706 -0.00005 0.00000 -0.00274 -0.00274 0.02432 D65 -3.10083 -0.00009 0.00000 -0.00214 -0.00212 -3.10295 D66 -2.93659 -0.00126 0.00000 0.01376 0.01381 -2.92277 D67 0.19120 -0.00121 0.00000 0.01359 0.01364 0.20483 D68 -0.00584 0.00011 0.00000 -0.00338 -0.00339 -0.00923 D69 3.12194 0.00016 0.00000 -0.00354 -0.00357 3.11838 D70 0.57603 -0.00172 0.00000 -0.00833 -0.00838 0.56765 D71 2.81130 -0.00208 0.00000 -0.00770 -0.00770 2.80360 D72 -1.40895 -0.00198 0.00000 -0.00762 -0.00762 -1.41656 D73 -1.42251 -0.00246 0.00000 -0.00813 -0.00817 -1.43068 D74 0.81276 -0.00281 0.00000 -0.00750 -0.00749 0.80527 D75 2.87570 -0.00272 0.00000 -0.00743 -0.00741 2.86829 D76 2.76875 -0.00222 0.00000 -0.00659 -0.00665 2.76211 D77 -1.27916 -0.00258 0.00000 -0.00596 -0.00597 -1.28513 D78 0.78378 -0.00248 0.00000 -0.00588 -0.00589 0.77789 D79 0.02361 -0.00015 0.00000 0.00157 0.00159 0.02520 D80 -3.10573 -0.00018 0.00000 0.00172 0.00175 -3.10398 D81 -0.03098 0.00013 0.00000 0.00054 0.00053 -0.03045 D82 3.09842 0.00017 0.00000 0.00001 -0.00002 3.09840 Item Value Threshold Converged? Maximum Force 0.002813 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.122778 0.001800 NO RMS Displacement 0.023058 0.001200 NO Predicted change in Energy= 1.708387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029616 -0.173226 0.153571 2 6 0 0.053569 0.065316 1.696988 3 6 0 2.495525 0.084338 0.712359 4 6 0 1.419985 0.023627 -0.431332 5 1 0 -0.403335 -1.164417 -0.066067 6 1 0 -0.707901 0.550328 -0.281220 7 1 0 1.665970 -0.810500 -1.075551 8 1 0 1.478343 0.927165 -1.025863 9 6 0 0.970609 -1.036966 2.129197 10 6 0 2.172487 -1.080790 1.586825 11 1 0 3.493896 0.083486 0.302819 12 1 0 -0.897804 0.020846 2.203961 13 6 0 2.247828 1.308870 1.655299 14 1 0 2.652092 1.033887 2.621382 15 1 0 2.741858 2.215713 1.331900 16 6 0 0.727178 1.479354 1.780980 17 1 0 0.433211 2.060605 2.643850 18 1 0 0.385602 2.014279 0.903138 19 6 0 2.770676 -2.418485 1.821099 20 6 0 0.673442 -2.349660 2.755310 21 8 0 1.815405 -3.129203 2.552379 22 8 0 3.811528 -2.888627 1.492980 23 8 0 -0.292664 -2.756184 3.315553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563956 0.000000 3 C 2.599023 2.633061 0.000000 4 C 1.575502 2.529541 1.571147 0.000000 5 H 1.081835 2.197582 3.250958 2.206663 0.000000 6 H 1.082887 2.174484 3.386191 2.197237 1.754823 7 H 2.189035 3.324735 2.164606 1.082263 2.329450 8 H 2.208136 3.191658 2.183216 1.083169 2.972648 9 C 2.376887 1.497595 2.364344 2.807687 2.592903 10 C 2.779775 2.411537 1.492169 2.420528 3.061683 11 H 3.536002 3.712127 1.079105 2.200833 4.108740 12 H 2.235064 1.078939 3.707235 3.509547 2.608136 13 C 3.104601 2.522486 1.565238 2.586736 4.013591 14 H 3.839111 2.923176 2.137878 3.443512 4.624992 15 H 3.844029 3.461849 2.233220 3.108308 4.824089 16 C 2.439716 1.568537 2.493004 2.737416 3.417479 17 H 3.377232 2.240950 3.448105 3.818344 4.294674 18 H 2.349348 2.130470 2.865806 2.610260 3.415537 19 C 3.957711 3.683388 2.751207 3.586325 3.899799 20 C 3.464131 2.708579 3.663057 4.042834 3.244136 21 O 4.230389 3.747094 3.764982 4.358810 3.954675 22 O 4.890993 4.784313 3.343614 4.231274 4.813377 23 O 4.091332 3.271161 4.755963 4.969875 3.739161 6 7 8 9 10 6 H 0.000000 7 H 2.849225 0.000000 8 H 2.340120 1.748471 0.000000 9 C 3.338713 3.287130 3.751001 0.000000 10 C 3.800892 2.723576 3.367471 1.319318 0.000000 11 H 4.267803 2.457728 2.557273 3.310294 2.179525 12 H 2.548046 4.244911 4.110870 2.148377 3.319812 13 C 3.614115 3.505400 2.815393 2.712713 2.391828 14 H 4.466372 4.247530 3.832946 2.712575 2.402537 15 H 4.156501 4.013891 2.969154 3.788526 3.355012 16 C 2.678658 3.779488 2.957622 2.551936 2.946345 17 H 3.484122 4.857662 3.980425 3.185689 3.743094 18 H 2.177523 3.678849 2.469199 3.339993 3.638660 19 C 5.033299 3.492360 4.579159 2.289926 1.483962 20 C 4.420244 4.246131 5.067812 1.484416 2.285284 21 O 5.285387 4.308201 5.419553 2.295696 2.292553 22 O 5.949743 3.939465 5.133088 3.450253 2.442035 23 O 4.903287 5.186881 5.962501 2.441108 3.445637 11 12 13 14 15 11 H 0.000000 12 H 4.785948 0.000000 13 C 2.209854 3.443114 0.000000 14 H 2.643412 3.715139 1.082756 0.000000 15 H 2.484142 4.338788 1.082136 1.751438 0.000000 16 C 3.433385 2.224124 1.535329 2.147093 2.191537 17 H 4.330960 2.475020 2.198902 2.445013 2.659911 18 H 3.708077 2.704265 2.128670 3.008406 2.403405 19 C 3.014645 4.422066 3.767497 3.545897 4.660037 20 C 4.459806 2.896912 4.132016 3.921911 5.210286 21 O 4.266055 4.172015 4.548432 4.246896 5.560217 22 O 3.217270 5.581069 4.482241 4.243076 5.217703 23 O 5.610555 3.051840 5.072987 4.849546 6.153289 16 17 18 19 20 16 C 0.000000 17 H 1.081118 0.000000 18 H 1.083248 1.741979 0.000000 19 C 4.401209 5.118878 5.116702 0.000000 20 C 3.951399 4.418210 4.749459 2.296928 0.000000 21 O 4.797718 5.371493 5.587464 1.397295 1.397479 22 O 5.354943 6.101838 6.010272 1.188305 3.425134 23 O 4.618958 4.917270 5.388610 3.425125 1.188484 21 22 23 21 O 0.000000 22 O 2.272600 0.000000 23 O 2.272781 4.492628 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 -1.497376 0.773338 1.393206 2 6 0 -1.113380 1.291464 -0.031592 3 6 0 -1.068806 -1.341106 -0.056063 4 6 0 -1.639529 -0.793043 1.301290 5 1 0 -0.747532 1.050933 2.121932 6 1 0 -2.440217 1.215945 1.689507 7 1 0 -1.082882 -1.254202 2.106753 8 1 0 -2.675013 -1.094538 1.401929 9 6 0 0.214886 0.634958 -0.249537 10 6 0 0.263191 -0.682167 -0.190796 11 1 0 -1.045399 -2.419956 -0.056587 12 1 0 -1.050285 2.365689 -0.110137 13 6 0 -1.866822 -0.769692 -1.275335 14 1 0 -1.178460 -0.761943 -2.111074 15 1 0 -2.724714 -1.367395 -1.554244 16 6 0 -2.245096 0.676986 -0.927105 17 1 0 -2.497753 1.271975 -1.793690 18 1 0 -3.124778 0.640876 -0.296010 19 6 0 1.673195 -1.117340 -0.033782 20 6 0 1.591215 1.176396 -0.122827 21 8 0 2.425567 0.060025 -0.020264 22 8 0 2.161118 -2.194943 0.079228 23 8 0 2.000586 2.291650 -0.089356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867813 0.8050615 0.6147868 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6591234150 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698218619 A.U. after 12 cycles Convg = 0.8822D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002994088 0.001549795 -0.001274353 2 6 0.001790614 0.000457728 0.000920337 3 6 0.002285270 0.001031459 0.002944933 4 6 -0.000708195 -0.000522912 -0.000562462 5 1 0.000462693 -0.000126262 0.000264871 6 1 -0.000292125 -0.000757084 -0.000602922 7 1 0.000075654 0.000895806 -0.001224679 8 1 -0.000634245 0.000182203 0.000757301 9 6 -0.001629290 -0.003051463 -0.004064315 10 6 -0.006658919 -0.002611810 -0.005783070 11 1 0.000496894 -0.002667204 0.001067876 12 1 -0.001857357 0.000615854 -0.003453112 13 6 0.001515051 -0.003057281 0.002383385 14 1 0.002763312 0.005186456 0.000226331 15 1 -0.002373256 -0.000557509 -0.005017342 16 6 -0.001385355 -0.000033901 -0.001943401 17 1 0.002460884 -0.004583294 0.004015510 18 1 -0.002525013 0.004327032 0.003715237 19 6 0.002786695 0.001880360 0.003620191 20 6 0.000600999 0.001980085 0.004467554 21 8 0.000303066 0.000232659 0.000599306 22 8 -0.000190667 -0.000166045 -0.000498005 23 8 -0.000280799 -0.000204674 -0.000559170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006658919 RMS 0.002395646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002776534 RMS 0.001003324 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 Eigenvalues --- 0.00478 0.00523 0.00660 0.01512 0.01518 Eigenvalues --- 0.02201 0.02358 0.02472 0.03136 0.03280 Eigenvalues --- 0.04601 0.04661 0.04721 0.04795 0.04966 Eigenvalues --- 0.05005 0.05097 0.05691 0.05834 0.06955 Eigenvalues --- 0.07763 0.07765 0.08280 0.08295 0.08997 Eigenvalues --- 0.09099 0.09385 0.09737 0.10934 0.11225 Eigenvalues --- 0.11604 0.12565 0.14170 0.15028 0.21438 Eigenvalues --- 0.22037 0.23088 0.23372 0.23914 0.25042 Eigenvalues --- 0.25590 0.26325 0.27489 0.27860 0.28810 Eigenvalues --- 0.29847 0.33823 0.35173 0.36135 0.36808 Eigenvalues --- 0.36972 0.37122 0.37377 0.37627 0.37796 Eigenvalues --- 0.37832 0.38056 0.38085 0.38309 0.38527 Eigenvalues --- 0.59508 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00594 -0.00896 0.00024 0.00066 0.00141 R6 R7 R8 R9 R10 1 -0.00055 -0.00088 0.00057 -0.00244 -0.00052 R11 R12 R13 R14 R15 1 0.00680 -0.00153 0.00050 0.00018 -0.00006 R16 R17 R18 R19 R20 1 -0.00098 -0.00069 0.00003 0.00428 -0.00015 R21 R22 R23 R24 R25 1 0.00003 0.00073 0.00001 -0.00025 0.00006 A1 A2 A3 A4 A5 1 -0.00878 -0.02665 0.03373 -0.00938 0.00819 A6 A7 A8 A9 A10 1 0.00378 -0.02579 0.00453 0.01698 0.00826 A11 A12 A13 A14 A15 1 -0.00177 -0.00358 0.03850 0.00630 -0.04842 A16 A17 A18 A19 A20 1 -0.00480 -0.00400 0.01086 -0.00802 0.01934 A21 A22 A23 A24 A25 1 -0.01777 0.04399 -0.03751 0.00208 -0.00865 A26 A27 A28 A29 A30 1 0.00488 -0.00089 0.00809 -0.00125 0.00106 A31 A32 A33 A34 A35 1 0.00547 0.00137 -0.01110 0.00419 -0.00116 A36 A37 A38 A39 A40 1 0.00141 0.00008 -0.00087 -0.00154 0.00010 A41 A42 A43 A44 A45 1 0.00551 -0.00299 -0.00059 0.00076 -0.00017 A46 A47 A48 A49 D1 1 0.00027 -0.00007 -0.00017 0.00006 -0.11401 D2 D3 D4 D5 D6 1 -0.10958 -0.11909 -0.14715 -0.14272 -0.15223 D7 D8 D9 D10 D11 1 -0.13741 -0.13298 -0.14249 0.17437 0.23654 D12 D13 D14 D15 D16 1 0.24040 0.21832 0.28049 0.28435 0.21429 D17 D18 D19 D20 D21 1 0.27646 0.28032 -0.01157 0.00623 -0.01777 D22 D23 D24 D25 D26 1 0.00003 -0.01711 0.00068 0.00299 0.00346 D27 D28 D29 D30 D31 1 0.00861 -0.01848 -0.01800 -0.01286 -0.01163 D32 D33 D34 D35 D36 1 -0.01115 -0.00601 -0.14059 -0.18778 -0.19448 D37 D38 D39 D40 D41 1 -0.11825 -0.16543 -0.17213 -0.13537 -0.18255 D42 D43 D44 D45 D46 1 -0.18925 0.01988 0.06891 -0.01235 0.03669 D47 D48 D49 D50 D51 1 -0.02032 0.02872 0.00616 0.01573 0.01013 D52 D53 D54 D55 D56 1 -0.01665 -0.00708 -0.01269 -0.01424 -0.00468 D57 D58 D59 D60 D61 1 -0.01028 0.03489 -0.00102 0.02231 -0.01360 D62 D63 D64 D65 D66 1 -0.00760 -0.00948 0.01046 0.00858 -0.03630 D67 D68 D69 D70 D71 1 -0.03634 0.01175 0.01170 0.03036 0.02933 D72 D73 D74 D75 D76 1 0.02931 0.03029 0.02927 0.02924 0.02493 D77 D78 D79 D80 D81 1 0.02390 0.02388 -0.00487 -0.00484 -0.00280 D82 1 -0.00113 RFO step: Lambda0=4.928467705D-03 Lambda=-9.77162079D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.02331862 RMS(Int)= 0.00046371 Iteration 2 RMS(Cart)= 0.00052590 RMS(Int)= 0.00007523 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95545 0.00116 0.00000 -0.00187 -0.00185 2.95359 R2 2.97727 -0.00117 0.00000 0.00192 0.00195 2.97922 R3 2.04437 -0.00010 0.00000 -0.00007 -0.00007 2.04431 R4 2.04636 -0.00008 0.00000 -0.00021 -0.00021 2.04615 R5 2.83004 -0.00006 0.00000 -0.00086 -0.00086 2.82919 R6 2.03890 -0.00001 0.00000 0.00020 0.00020 2.03910 R7 2.96411 -0.00014 0.00000 -0.00013 -0.00016 2.96395 R8 2.96904 0.00109 0.00000 -0.00060 -0.00059 2.96844 R9 2.81979 0.00024 0.00000 0.00070 0.00069 2.82048 R10 2.03921 0.00006 0.00000 0.00019 0.00019 2.03940 R11 2.95787 0.00056 0.00000 -0.00239 -0.00239 2.95548 R12 2.04518 0.00006 0.00000 0.00045 0.00045 2.04563 R13 2.04689 -0.00030 0.00000 -0.00015 -0.00015 2.04674 R14 2.49315 -0.00022 0.00000 -0.00025 -0.00026 2.49289 R15 2.80514 -0.00005 0.00000 -0.00005 -0.00005 2.80509 R16 2.80428 -0.00004 0.00000 0.00027 0.00027 2.80455 R17 2.04611 -0.00008 0.00000 0.00019 0.00019 2.04631 R18 2.04494 -0.00005 0.00000 0.00004 0.00004 2.04498 R19 2.90135 0.00084 0.00000 -0.00023 -0.00026 2.90110 R20 2.04302 0.00007 0.00000 0.00007 0.00007 2.04309 R21 2.04704 -0.00008 0.00000 0.00003 0.00003 2.04707 R22 2.64051 0.00011 0.00000 -0.00013 -0.00013 2.64038 R23 2.24557 0.00004 0.00000 0.00000 0.00000 2.24557 R24 2.64085 0.00012 0.00000 0.00017 0.00018 2.64103 R25 2.24591 0.00003 0.00000 -0.00003 -0.00003 2.24588 A1 1.87379 0.00039 0.00000 0.00338 0.00293 1.87672 A2 1.93743 -0.00024 0.00000 0.00737 0.00747 1.94491 A3 1.90460 0.00028 0.00000 -0.00998 -0.00985 1.89476 A4 1.93580 -0.00038 0.00000 0.00250 0.00258 1.93837 A5 1.92172 0.00001 0.00000 -0.00225 -0.00213 1.91959 A6 1.89051 -0.00005 0.00000 -0.00126 -0.00131 1.88920 A7 1.77738 0.00050 0.00000 0.00897 0.00888 1.78627 A8 1.99382 -0.00019 0.00000 -0.00221 -0.00209 1.99174 A9 1.78563 0.00055 0.00000 -0.00400 -0.00411 1.78152 A10 1.95411 0.00011 0.00000 -0.00198 -0.00198 1.95213 A11 1.96612 -0.00053 0.00000 -0.00080 -0.00073 1.96540 A12 1.97216 -0.00034 0.00000 0.00058 0.00056 1.97272 A13 1.82164 0.00043 0.00000 -0.01021 -0.01031 1.81133 A14 1.93590 0.00000 0.00000 -0.00158 -0.00148 1.93442 A15 1.93952 0.00004 0.00000 0.01338 0.01329 1.95282 A16 2.00654 -0.00009 0.00000 0.00079 0.00077 2.00731 A17 1.79626 -0.00051 0.00000 0.00139 0.00149 1.79775 A18 1.95590 0.00012 0.00000 -0.00329 -0.00332 1.95259 A19 1.94382 -0.00011 0.00000 0.00216 0.00165 1.94548 A20 1.91114 0.00008 0.00000 -0.00553 -0.00544 1.90570 A21 1.93646 -0.00023 0.00000 0.00510 0.00517 1.94163 A22 1.88336 0.00041 0.00000 -0.01244 -0.01231 1.87105 A23 1.90756 0.00006 0.00000 0.01080 0.01090 1.91846 A24 1.87962 -0.00019 0.00000 -0.00070 -0.00072 1.87891 A25 2.05289 -0.00016 0.00000 0.00217 0.00207 2.05496 A26 2.27842 0.00043 0.00000 0.00037 0.00040 2.27882 A27 1.90328 0.00015 0.00000 0.00044 0.00044 1.90372 A28 1.99566 0.00034 0.00000 -0.00168 -0.00177 1.99390 A29 2.35904 -0.00014 0.00000 0.00053 0.00058 2.35962 A30 1.90950 0.00003 0.00000 -0.00030 -0.00030 1.90920 A31 1.85432 0.00048 0.00000 -0.00080 -0.00079 1.85354 A32 1.98594 -0.00040 0.00000 -0.00167 -0.00160 1.98434 A33 1.86808 0.00017 0.00000 0.00432 0.00417 1.87225 A34 1.88496 -0.00017 0.00000 -0.00122 -0.00125 1.88371 A35 1.90176 0.00019 0.00000 0.00079 0.00087 1.90263 A36 1.96446 -0.00022 0.00000 -0.00132 -0.00131 1.96315 A37 1.89743 0.00012 0.00000 0.00084 0.00079 1.89822 A38 1.99396 -0.00015 0.00000 -0.00080 -0.00077 1.99319 A39 1.84042 -0.00006 0.00000 0.00091 0.00090 1.84132 A40 1.97615 -0.00033 0.00000 -0.00131 -0.00125 1.97490 A41 1.87634 0.00055 0.00000 -0.00061 -0.00065 1.87569 A42 1.87083 -0.00007 0.00000 0.00113 0.00112 1.87195 A43 1.83956 -0.00007 0.00000 0.00009 0.00008 1.83965 A44 2.29981 -0.00001 0.00000 -0.00016 -0.00016 2.29966 A45 2.14373 0.00008 0.00000 0.00007 0.00008 2.14380 A46 1.84258 -0.00014 0.00000 -0.00024 -0.00025 1.84234 A47 2.29701 0.00004 0.00000 0.00016 0.00017 2.29718 A48 2.14350 0.00010 0.00000 0.00007 0.00008 2.14358 A49 1.92936 0.00003 0.00000 0.00006 0.00006 1.92942 D1 -1.09787 0.00042 0.00000 0.03509 0.03509 -1.06277 D2 3.07536 0.00006 0.00000 0.03279 0.03279 3.10815 D3 0.93798 0.00021 0.00000 0.03598 0.03598 0.97396 D4 1.02055 0.00006 0.00000 0.04474 0.04473 1.06527 D5 -1.08941 -0.00030 0.00000 0.04244 0.04242 -1.04699 D6 3.05639 -0.00015 0.00000 0.04563 0.04561 3.10200 D7 3.10286 0.00003 0.00000 0.04136 0.04139 -3.13893 D8 0.99290 -0.00033 0.00000 0.03906 0.03909 1.03199 D9 -1.14448 -0.00018 0.00000 0.04225 0.04228 -1.10220 D10 0.20926 -0.00032 0.00000 -0.05271 -0.05272 0.15654 D11 2.29087 0.00017 0.00000 -0.07039 -0.07043 2.22044 D12 -1.91990 -0.00016 0.00000 -0.07161 -0.07159 -1.99149 D13 -1.91018 -0.00005 0.00000 -0.06541 -0.06538 -1.97556 D14 0.17143 0.00045 0.00000 -0.08309 -0.08309 0.08834 D15 2.24385 0.00011 0.00000 -0.08431 -0.08425 2.15960 D16 2.28071 0.00025 0.00000 -0.06397 -0.06401 2.21671 D17 -1.92087 0.00074 0.00000 -0.08165 -0.08172 -2.00258 D18 0.15155 0.00041 0.00000 -0.08287 -0.08288 0.06868 D19 1.01518 -0.00045 0.00000 0.00255 0.00240 1.01758 D20 -1.75659 -0.00201 0.00000 -0.00853 -0.00863 -1.76522 D21 -3.13060 -0.00032 0.00000 0.00440 0.00435 -3.12625 D22 0.38082 -0.00188 0.00000 -0.00668 -0.00669 0.37413 D23 -0.88502 -0.00114 0.00000 0.00282 0.00281 -0.88221 D24 2.62640 -0.00271 0.00000 -0.00826 -0.00822 2.61817 D25 -1.44789 0.00141 0.00000 0.00370 0.00384 -1.44405 D26 2.60943 0.00187 0.00000 0.00538 0.00546 2.61489 D27 0.55979 0.00207 0.00000 0.00384 0.00392 0.56371 D28 0.44710 0.00207 0.00000 0.01162 0.01163 0.45873 D29 -1.77876 0.00253 0.00000 0.01329 0.01325 -1.76551 D30 2.45479 0.00274 0.00000 0.01175 0.01170 2.46649 D31 2.68325 0.00147 0.00000 0.00867 0.00874 2.69199 D32 0.45739 0.00193 0.00000 0.01035 0.01035 0.46775 D33 -1.59225 0.00214 0.00000 0.00881 0.00881 -1.58344 D34 0.83602 -0.00039 0.00000 0.04108 0.04103 0.87705 D35 -1.26206 -0.00069 0.00000 0.05455 0.05453 -1.20753 D36 2.98182 -0.00072 0.00000 0.05648 0.05643 3.03825 D37 3.00654 -0.00022 0.00000 0.03462 0.03461 3.04116 D38 0.90847 -0.00052 0.00000 0.04810 0.04811 0.95658 D39 -1.13084 -0.00055 0.00000 0.05002 0.05001 -1.08083 D40 -1.08854 -0.00004 0.00000 0.03909 0.03911 -1.04943 D41 3.09657 -0.00033 0.00000 0.05257 0.05261 -3.13401 D42 1.05726 -0.00036 0.00000 0.05449 0.05451 1.11177 D43 -1.06786 0.00055 0.00000 -0.00446 -0.00431 -1.07217 D44 1.83750 0.00202 0.00000 -0.01349 -0.01338 1.82412 D45 3.09078 0.00029 0.00000 0.00426 0.00432 3.09510 D46 -0.28705 0.00176 0.00000 -0.00477 -0.00476 -0.29180 D47 0.95910 0.00056 0.00000 0.00693 0.00696 0.96606 D48 -2.41873 0.00202 0.00000 -0.00211 -0.00212 -2.42084 D49 2.66183 0.00167 0.00000 0.00462 0.00453 2.66637 D50 -1.54970 0.00155 0.00000 0.00163 0.00157 -1.54813 D51 0.63180 0.00113 0.00000 0.00205 0.00192 0.63372 D52 0.72100 0.00142 0.00000 0.01029 0.01030 0.73131 D53 2.79266 0.00130 0.00000 0.00730 0.00733 2.79999 D54 -1.30903 0.00088 0.00000 0.00772 0.00769 -1.30134 D55 -1.44447 0.00180 0.00000 0.01026 0.01024 -1.43423 D56 0.62718 0.00168 0.00000 0.00726 0.00728 0.63445 D57 2.80868 0.00126 0.00000 0.00768 0.00763 2.81631 D58 0.10973 -0.00032 0.00000 -0.01130 -0.01129 0.09844 D59 -2.85599 -0.00137 0.00000 -0.00474 -0.00472 -2.86071 D60 2.95649 0.00101 0.00000 -0.00257 -0.00258 2.95391 D61 -0.00924 -0.00005 0.00000 0.00398 0.00399 -0.00525 D62 2.82026 0.00136 0.00000 0.00726 0.00719 2.82745 D63 -0.30701 0.00132 0.00000 0.00758 0.00754 -0.29947 D64 0.02432 -0.00004 0.00000 -0.00339 -0.00338 0.02094 D65 -3.10295 -0.00008 0.00000 -0.00306 -0.00304 -3.10599 D66 -2.92277 -0.00132 0.00000 0.00574 0.00579 -2.91698 D67 0.20483 -0.00127 0.00000 0.00605 0.00609 0.21092 D68 -0.00923 0.00012 0.00000 -0.00311 -0.00313 -0.01236 D69 3.11838 0.00017 0.00000 -0.00281 -0.00283 3.11555 D70 0.56765 -0.00167 0.00000 -0.01519 -0.01523 0.55242 D71 2.80360 -0.00203 0.00000 -0.01658 -0.01657 2.78703 D72 -1.41656 -0.00194 0.00000 -0.01635 -0.01634 -1.43291 D73 -1.43068 -0.00242 0.00000 -0.01688 -0.01691 -1.44759 D74 0.80527 -0.00278 0.00000 -0.01826 -0.01825 0.78702 D75 2.86829 -0.00269 0.00000 -0.01804 -0.01802 2.85027 D76 2.76211 -0.00220 0.00000 -0.01504 -0.01510 2.74700 D77 -1.28513 -0.00256 0.00000 -0.01643 -0.01645 -1.30158 D78 0.77789 -0.00247 0.00000 -0.01620 -0.01621 0.76167 D79 0.02520 -0.00015 0.00000 0.00089 0.00090 0.02610 D80 -3.10398 -0.00019 0.00000 0.00062 0.00064 -3.10334 D81 -0.03045 0.00013 0.00000 0.00136 0.00135 -0.02910 D82 3.09840 0.00016 0.00000 0.00107 0.00104 3.09944 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.111253 0.001800 NO RMS Displacement 0.023293 0.001200 NO Predicted change in Energy=-3.785575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033262 -0.154183 0.150418 2 6 0 0.052196 0.062206 1.695979 3 6 0 2.494319 0.090272 0.713636 4 6 0 1.423370 0.001810 -0.432121 5 1 0 -0.446529 -1.124427 -0.090682 6 1 0 -0.682522 0.604382 -0.268442 7 1 0 1.663384 -0.869372 -1.028140 8 1 0 1.498097 0.870308 -1.074935 9 6 0 0.970995 -1.039945 2.123188 10 6 0 2.176354 -1.076503 1.588389 11 1 0 3.493397 0.095749 0.305598 12 1 0 -0.899558 0.010319 2.201753 13 6 0 2.242259 1.314208 1.654090 14 1 0 2.657490 1.045554 2.617413 15 1 0 2.727485 2.223434 1.324040 16 6 0 0.722033 1.477136 1.792608 17 1 0 0.433220 2.045541 2.665765 18 1 0 0.372976 2.022579 0.924213 19 6 0 2.778523 -2.412751 1.821620 20 6 0 0.677160 -2.354269 2.747391 21 8 0 1.823257 -3.128717 2.547640 22 8 0 3.822393 -2.878125 1.496307 23 8 0 -0.289155 -2.765452 3.303829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562974 0.000000 3 C 2.601085 2.632443 0.000000 4 C 1.576535 2.532307 1.570832 0.000000 5 H 1.081800 2.202041 3.281921 2.209414 0.000000 6 H 1.082775 2.166268 3.364686 2.196513 1.753873 7 H 2.186116 3.299181 2.155262 1.082499 2.322846 8 H 2.212721 3.228255 2.190867 1.083090 2.954537 9 C 2.384309 1.497142 2.363207 2.796337 2.630159 10 C 2.792998 2.412526 1.492535 2.410851 3.114657 11 H 3.538908 3.711623 1.079203 2.199560 4.143535 12 H 2.232825 1.079044 3.706655 3.511888 2.597719 13 C 3.097612 2.523022 1.563972 2.597160 4.027499 14 H 3.842601 2.933184 2.136249 3.451392 4.655913 15 H 3.827816 3.459251 2.230995 3.117760 4.825346 16 C 2.434843 1.568454 2.495711 2.760051 3.417667 17 H 3.373924 2.240376 3.447030 3.841111 4.291929 18 H 2.345651 2.131100 2.877195 2.650750 3.406647 19 C 3.974945 3.684299 2.752004 3.570139 3.964548 20 C 3.476974 2.708394 3.662514 4.027062 3.290874 21 O 4.247492 3.747528 3.765074 4.340401 4.016198 22 O 4.908905 4.785373 3.344807 4.215230 4.880336 23 O 4.102220 3.270680 4.755207 4.954574 3.773650 6 7 8 9 10 6 H 0.000000 7 H 2.872694 0.000000 8 H 2.340139 1.748141 0.000000 9 C 3.340333 3.231001 3.762299 0.000000 10 C 3.800838 2.674372 3.367997 1.319181 0.000000 11 H 4.245766 2.461557 2.546966 3.309976 2.180442 12 H 2.549878 4.216010 4.150303 2.146671 3.319433 13 C 3.571320 3.506776 2.863285 2.716285 2.392522 14 H 4.436043 4.236183 3.874060 2.727238 2.406972 15 H 4.097008 4.028711 3.016194 3.791244 3.356071 16 C 2.642424 3.787990 3.032049 2.550874 2.945816 17 H 3.454185 4.863637 4.063001 3.178650 3.734490 18 H 2.132554 3.720244 2.567142 3.342786 3.646589 19 C 5.044828 3.427344 4.561579 2.289694 1.484103 20 C 4.438198 4.175188 5.067742 1.484391 2.285509 21 O 5.305212 4.232777 5.405643 2.295534 2.292688 22 O 5.961246 3.881912 5.105329 3.449979 2.442081 23 O 4.926625 5.116003 5.965450 2.441161 3.445870 11 12 13 14 15 11 H 0.000000 12 H 4.785473 0.000000 13 C 2.206449 3.445443 0.000000 14 H 2.635405 3.727878 1.082859 0.000000 15 H 2.480098 4.338628 1.082159 1.750746 0.000000 16 C 3.435096 2.224524 1.535193 2.147687 2.190514 17 H 4.328598 2.476637 2.197943 2.439198 2.663742 18 H 3.719191 2.701970 2.128081 3.006744 2.396647 19 C 3.016942 4.420866 3.769068 3.550748 4.663089 20 C 4.460507 2.893966 4.135525 3.936673 5.213935 21 O 4.267704 4.169761 4.551217 4.257388 5.564201 22 O 3.220241 5.580106 4.483010 4.243717 5.220574 23 O 5.611021 3.048290 5.076744 4.865969 6.157001 16 17 18 19 20 16 C 0.000000 17 H 1.081157 0.000000 18 H 1.083263 1.742745 0.000000 19 C 4.400138 5.107778 5.124856 0.000000 20 C 3.948834 4.407323 4.751137 2.296998 0.000000 21 O 4.795482 5.359020 5.592377 1.397228 1.397572 22 O 5.354281 6.090699 6.020188 1.188303 3.425219 23 O 4.615826 4.906588 5.387600 3.425199 1.188470 21 22 23 21 O 0.000000 22 O 2.272585 0.000000 23 O 2.272898 4.492734 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 -1.519602 0.773460 1.387019 2 6 0 -1.118161 1.287937 -0.033209 3 6 0 -1.065625 -1.343900 -0.053931 4 6 0 -1.613426 -0.798566 1.313563 5 1 0 -0.805296 1.085645 2.137085 6 1 0 -2.485278 1.190186 1.644335 7 1 0 -1.002905 -1.228439 2.097322 8 1 0 -2.630449 -1.138600 1.465635 9 6 0 0.212083 0.634809 -0.246069 10 6 0 0.264971 -0.682250 -0.193188 11 1 0 -1.041001 -2.422822 -0.054715 12 1 0 -1.055145 2.362294 -0.111445 13 6 0 -1.868896 -0.778485 -1.270924 14 1 0 -1.185879 -0.781106 -2.111201 15 1 0 -2.729756 -1.376692 -1.539506 16 6 0 -2.243580 0.672001 -0.935485 17 1 0 -2.483739 1.261928 -1.809105 18 1 0 -3.130012 0.643357 -0.313491 19 6 0 1.676600 -1.112763 -0.036585 20 6 0 1.586692 1.180920 -0.121049 21 8 0 2.424909 0.067086 -0.021193 22 8 0 2.168128 -2.188911 0.074630 23 8 0 1.992355 2.297484 -0.086658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849794 0.8051741 0.6148568 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5161475879 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698271122 A.U. after 12 cycles Convg = 0.6842D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003020634 0.001967021 -0.001565876 2 6 0.001576896 0.000577775 0.000943089 3 6 0.002550529 0.000836001 0.002932849 4 6 -0.000902574 -0.001046473 -0.000568631 5 1 0.001004747 -0.000482357 0.000717441 6 1 -0.000659652 -0.001286342 -0.001053847 7 1 0.000053650 0.001299823 -0.001981855 8 1 -0.000762228 0.000689366 0.001415200 9 6 -0.001718282 -0.003022764 -0.003746956 10 6 -0.006830760 -0.002539480 -0.005739351 11 1 0.000506661 -0.002965751 0.001050688 12 1 -0.001852033 0.000911189 -0.003417006 13 6 0.001700937 -0.002749862 0.002184461 14 1 0.002638915 0.005041002 0.000169439 15 1 -0.002368594 -0.000565268 -0.004871646 16 6 -0.001189913 -0.000031334 -0.001709314 17 1 0.002461350 -0.004499147 0.003834364 18 1 -0.002478144 0.004152609 0.003825520 19 6 0.002818081 0.001926956 0.003680418 20 6 0.000591211 0.001929691 0.004349920 21 8 0.000299756 0.000234422 0.000597167 22 8 -0.000199898 -0.000174040 -0.000504221 23 8 -0.000261289 -0.000203040 -0.000541854 ------------------------------------------------------------------- Cartesian Forces: Max 0.006830760 RMS 0.002405249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002739462 RMS 0.001015481 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 28 32 36 40 44 48 52 53 54 Eigenvalues --- 0.00435 0.00550 0.00654 0.01512 0.01518 Eigenvalues --- 0.02202 0.02358 0.02472 0.03137 0.03279 Eigenvalues --- 0.04601 0.04661 0.04721 0.04795 0.04968 Eigenvalues --- 0.05005 0.05099 0.05693 0.05834 0.06955 Eigenvalues --- 0.07764 0.07766 0.08280 0.08295 0.09000 Eigenvalues --- 0.09103 0.09385 0.09738 0.10939 0.11225 Eigenvalues --- 0.11604 0.12564 0.14183 0.15034 0.21436 Eigenvalues --- 0.22052 0.23089 0.23413 0.23929 0.25117 Eigenvalues --- 0.25593 0.26341 0.27511 0.27880 0.28881 Eigenvalues --- 0.29861 0.33830 0.35182 0.36137 0.36808 Eigenvalues --- 0.36972 0.37122 0.37376 0.37630 0.37796 Eigenvalues --- 0.37834 0.38056 0.38086 0.38310 0.38528 Eigenvalues --- 0.59542 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00405 -0.00208 0.00017 0.00090 0.00357 R6 R7 R8 R9 R10 1 -0.00069 0.00264 0.00247 -0.00242 -0.00065 R11 R12 R13 R14 R15 1 0.00915 -0.00138 0.00056 0.00056 0.00004 R16 R17 R18 R19 R20 1 -0.00087 -0.00063 -0.00025 -0.00320 -0.00031 R21 R22 R23 R24 R25 1 0.00028 0.00059 0.00000 -0.00038 0.00011 A1 A2 A3 A4 A5 1 -0.01157 -0.02123 0.02984 -0.00648 0.00527 A6 A7 A8 A9 A10 1 0.00524 -0.03210 0.00922 0.00749 0.00444 A11 A12 A13 A14 A15 1 0.00822 0.00044 0.02975 0.00236 -0.03910 A16 A17 A18 A19 A20 1 0.00014 -0.00601 0.01158 -0.00301 0.01606 A21 A22 A23 A24 A25 1 -0.01556 0.03535 -0.03354 0.00336 -0.00472 A26 A27 A28 A29 A30 1 -0.00392 -0.00134 0.00296 0.00102 0.00115 A31 A32 A33 A34 A35 1 0.00144 0.00935 -0.01830 0.00281 -0.00366 A36 A37 A38 A39 A40 1 0.00769 -0.00617 0.00704 -0.00542 0.00897 A41 A42 A43 A44 A45 1 -0.00157 -0.00430 -0.00044 0.00058 -0.00016 A46 A47 A48 A49 D1 1 0.00073 -0.00061 -0.00011 -0.00019 -0.11816 D2 D3 D4 D5 D6 1 -0.10740 -0.11785 -0.14691 -0.13615 -0.14660 D7 D8 D9 D10 D11 1 -0.13427 -0.12351 -0.13397 0.17434 0.22629 D12 D13 D14 D15 D16 1 0.23113 0.21212 0.26408 0.26892 0.20629 D17 D18 D19 D20 D21 1 0.25825 0.26309 -0.00417 0.03414 -0.01063 D22 D23 D24 D25 D26 1 0.02768 0.00071 0.03902 -0.03509 -0.04745 D27 D28 D29 D30 D31 1 -0.04250 -0.06494 -0.07731 -0.07236 -0.05131 D32 D33 D34 D35 D36 1 -0.06368 -0.05873 -0.13054 -0.17052 -0.17662 D37 D38 D39 D40 D41 1 -0.11049 -0.15048 -0.15658 -0.12300 -0.16299 D42 D43 D44 D45 D46 1 -0.16908 0.00805 0.03857 -0.01561 0.01491 D47 D48 D49 D50 D51 1 -0.02587 0.00465 -0.03955 -0.02982 -0.02727 D52 D53 D54 D55 D56 1 -0.05499 -0.04526 -0.04271 -0.05768 -0.04795 D57 D58 D59 D60 D61 1 -0.04539 0.04076 0.01816 0.00985 -0.01275 D62 D63 D64 D65 D66 1 -0.02540 -0.02601 0.01087 0.01027 -0.01971 D67 D68 D69 D70 D71 1 -0.02049 0.00995 0.00918 0.07713 0.08838 D72 D73 D74 D75 D76 1 0.08730 0.08682 0.09807 0.09698 0.08090 D77 D78 D79 D80 D81 1 0.09214 0.09106 -0.00281 -0.00213 -0.00439 D82 1 -0.00385 RFO step: Lambda0=4.698804096D-03 Lambda=-9.64179684D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.02340237 RMS(Int)= 0.00047507 Iteration 2 RMS(Cart)= 0.00054094 RMS(Int)= 0.00007625 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95359 0.00145 0.00000 0.00108 0.00110 2.95469 R2 2.97922 -0.00129 0.00000 -0.00180 -0.00176 2.97746 R3 2.04431 -0.00011 0.00000 0.00006 0.00006 2.04437 R4 2.04615 -0.00010 0.00000 0.00026 0.00026 2.04641 R5 2.82919 -0.00003 0.00000 0.00044 0.00043 2.82962 R6 2.03910 -0.00001 0.00000 -0.00016 -0.00016 2.03893 R7 2.96395 -0.00007 0.00000 0.00017 0.00014 2.96409 R8 2.96844 0.00128 0.00000 0.00008 0.00008 2.96852 R9 2.82048 0.00025 0.00000 -0.00080 -0.00080 2.81968 R10 2.03940 0.00006 0.00000 -0.00015 -0.00015 2.03925 R11 2.95548 0.00065 0.00000 0.00223 0.00223 2.95771 R12 2.04563 0.00006 0.00000 -0.00045 -0.00045 2.04518 R13 2.04674 -0.00034 0.00000 0.00018 0.00018 2.04692 R14 2.49289 -0.00017 0.00000 -0.00011 -0.00012 2.49277 R15 2.80509 -0.00005 0.00000 -0.00007 -0.00008 2.80501 R16 2.80455 -0.00005 0.00000 -0.00031 -0.00030 2.80425 R17 2.04631 -0.00009 0.00000 -0.00021 -0.00021 2.04609 R18 2.04498 -0.00005 0.00000 0.00000 0.00000 2.04499 R19 2.90110 0.00087 0.00000 0.00063 0.00060 2.90169 R20 2.04309 0.00007 0.00000 -0.00005 -0.00005 2.04304 R21 2.04707 -0.00018 0.00000 0.00015 0.00015 2.04722 R22 2.64038 0.00010 0.00000 0.00031 0.00031 2.64069 R23 2.24557 0.00003 0.00000 0.00000 0.00000 2.24557 R24 2.64103 0.00011 0.00000 0.00003 0.00003 2.64105 R25 2.24588 0.00003 0.00000 0.00002 0.00002 2.24590 A1 1.87672 0.00038 0.00000 -0.00244 -0.00289 1.87383 A2 1.94491 -0.00026 0.00000 -0.00746 -0.00736 1.93755 A3 1.89476 0.00037 0.00000 0.00937 0.00950 1.90426 A4 1.93837 -0.00044 0.00000 -0.00245 -0.00237 1.93600 A5 1.91959 0.00002 0.00000 0.00195 0.00206 1.92165 A6 1.88920 -0.00005 0.00000 0.00140 0.00135 1.89055 A7 1.78627 0.00045 0.00000 -0.00799 -0.00808 1.77819 A8 1.99174 -0.00017 0.00000 0.00152 0.00164 1.99338 A9 1.78152 0.00065 0.00000 0.00398 0.00387 1.78539 A10 1.95213 0.00014 0.00000 0.00214 0.00214 1.95426 A11 1.96540 -0.00060 0.00000 0.00049 0.00057 1.96596 A12 1.97272 -0.00036 0.00000 -0.00063 -0.00064 1.97208 A13 1.81133 0.00049 0.00000 0.01119 0.01109 1.82242 A14 1.93442 0.00000 0.00000 0.00120 0.00130 1.93572 A15 1.95282 0.00004 0.00000 -0.01378 -0.01387 1.93895 A16 2.00731 -0.00008 0.00000 -0.00095 -0.00098 2.00633 A17 1.79775 -0.00062 0.00000 -0.00152 -0.00140 1.79635 A18 1.95259 0.00015 0.00000 0.00349 0.00346 1.95605 A19 1.94548 -0.00010 0.00000 -0.00132 -0.00183 1.94365 A20 1.90570 0.00010 0.00000 0.00536 0.00545 1.91115 A21 1.94163 -0.00030 0.00000 -0.00510 -0.00504 1.93659 A22 1.87105 0.00049 0.00000 0.01202 0.01215 1.88320 A23 1.91846 0.00004 0.00000 -0.01099 -0.01090 1.90756 A24 1.87891 -0.00021 0.00000 0.00093 0.00091 1.87982 A25 2.05496 -0.00017 0.00000 -0.00214 -0.00223 2.05274 A26 2.27882 0.00043 0.00000 0.00151 0.00156 2.28038 A27 1.90372 0.00013 0.00000 -0.00018 -0.00015 1.90357 A28 1.99390 0.00037 0.00000 0.00206 0.00195 1.99585 A29 2.35962 -0.00016 0.00000 0.00054 0.00055 2.36017 A30 1.90920 0.00004 0.00000 0.00039 0.00037 1.90957 A31 1.85354 0.00045 0.00000 0.00175 0.00177 1.85530 A32 1.98434 -0.00038 0.00000 0.00093 0.00100 1.98534 A33 1.87225 0.00018 0.00000 -0.00414 -0.00428 1.86796 A34 1.88371 -0.00015 0.00000 0.00092 0.00089 1.88461 A35 1.90263 0.00019 0.00000 -0.00044 -0.00035 1.90229 A36 1.96315 -0.00023 0.00000 0.00100 0.00100 1.96415 A37 1.89822 0.00010 0.00000 -0.00062 -0.00066 1.89756 A38 1.99319 -0.00014 0.00000 0.00053 0.00056 1.99376 A39 1.84132 -0.00005 0.00000 -0.00095 -0.00096 1.84035 A40 1.97490 -0.00028 0.00000 0.00079 0.00085 1.97575 A41 1.87569 0.00052 0.00000 0.00114 0.00110 1.87679 A42 1.87195 -0.00009 0.00000 -0.00097 -0.00097 1.87098 A43 1.83965 -0.00007 0.00000 -0.00027 -0.00027 1.83938 A44 2.29966 0.00000 0.00000 0.00028 0.00028 2.29994 A45 2.14380 0.00007 0.00000 -0.00001 -0.00001 2.14379 A46 1.84234 -0.00013 0.00000 -0.00001 -0.00002 1.84232 A47 2.29718 0.00004 0.00000 0.00002 0.00002 2.29720 A48 2.14358 0.00009 0.00000 0.00000 0.00000 2.14358 A49 1.92942 0.00003 0.00000 0.00006 0.00006 1.92948 D1 -1.06277 0.00031 0.00000 -0.03494 -0.03492 -1.09770 D2 3.10815 -0.00006 0.00000 -0.03311 -0.03310 3.07505 D3 0.97396 0.00004 0.00000 -0.03580 -0.03579 0.93817 D4 1.06527 -0.00014 0.00000 -0.04419 -0.04420 1.02107 D5 -1.04699 -0.00051 0.00000 -0.04236 -0.04238 -1.08937 D6 3.10200 -0.00040 0.00000 -0.04505 -0.04507 3.05693 D7 -3.13893 -0.00013 0.00000 -0.04101 -0.04097 3.10328 D8 1.03199 -0.00050 0.00000 -0.03917 -0.03915 0.99285 D9 -1.10220 -0.00039 0.00000 -0.04187 -0.04184 -1.14404 D10 0.15654 -0.00011 0.00000 0.05292 0.05290 0.20944 D11 2.22044 0.00050 0.00000 0.07035 0.07031 2.29075 D12 -1.99149 0.00013 0.00000 0.07177 0.07179 -1.91969 D13 -1.97556 0.00023 0.00000 0.06524 0.06527 -1.91029 D14 0.08834 0.00084 0.00000 0.08267 0.08268 0.17102 D15 2.15960 0.00047 0.00000 0.08410 0.08416 2.24376 D16 2.21671 0.00056 0.00000 0.06380 0.06376 2.28046 D17 -2.00258 0.00117 0.00000 0.08123 0.08116 -1.92142 D18 0.06868 0.00080 0.00000 0.08266 0.08265 0.15133 D19 1.01758 -0.00048 0.00000 -0.00267 -0.00282 1.01476 D20 -1.76522 -0.00197 0.00000 0.00055 0.00045 -1.76477 D21 -3.12625 -0.00034 0.00000 -0.00467 -0.00473 -3.13098 D22 0.37413 -0.00183 0.00000 -0.00146 -0.00146 0.37267 D23 -0.88221 -0.00123 0.00000 -0.00330 -0.00330 -0.88551 D24 2.61817 -0.00273 0.00000 -0.00008 -0.00004 2.61814 D25 -1.44405 0.00149 0.00000 -0.00370 -0.00355 -1.44761 D26 2.61489 0.00189 0.00000 -0.00466 -0.00458 2.61031 D27 0.56371 0.00211 0.00000 -0.00315 -0.00307 0.56064 D28 0.45873 0.00212 0.00000 -0.01062 -0.01061 0.44812 D29 -1.76551 0.00252 0.00000 -0.01159 -0.01163 -1.77715 D30 2.46649 0.00274 0.00000 -0.01007 -0.01012 2.45637 D31 2.69199 0.00147 0.00000 -0.00777 -0.00770 2.68428 D32 0.46775 0.00187 0.00000 -0.00874 -0.00873 0.45902 D33 -1.58344 0.00209 0.00000 -0.00722 -0.00722 -1.59066 D34 0.87705 -0.00058 0.00000 -0.04174 -0.04178 0.83527 D35 -1.20753 -0.00095 0.00000 -0.05505 -0.05507 -1.26260 D36 3.03825 -0.00100 0.00000 -0.05708 -0.05713 2.98112 D37 3.04116 -0.00036 0.00000 -0.03524 -0.03523 3.00592 D38 0.95658 -0.00074 0.00000 -0.04854 -0.04853 0.90805 D39 -1.08083 -0.00078 0.00000 -0.05058 -0.05058 -1.13141 D40 -1.04943 -0.00013 0.00000 -0.04015 -0.04011 -1.08954 D41 -3.13401 -0.00051 0.00000 -0.05345 -0.05341 3.09577 D42 1.11177 -0.00055 0.00000 -0.05549 -0.05546 1.05632 D43 -1.07217 0.00059 0.00000 0.00474 0.00490 -1.06727 D44 1.82412 0.00207 0.00000 0.02250 0.02262 1.84674 D45 3.09510 0.00029 0.00000 -0.00398 -0.00391 3.09118 D46 -0.29180 0.00177 0.00000 0.01378 0.01381 -0.27800 D47 0.96606 0.00057 0.00000 -0.00671 -0.00667 0.95939 D48 -2.42084 0.00205 0.00000 0.01105 0.01105 -2.40979 D49 2.66637 0.00161 0.00000 -0.00210 -0.00219 2.66418 D50 -1.54813 0.00151 0.00000 0.00072 0.00065 -1.54748 D51 0.63372 0.00109 0.00000 -0.00047 -0.00060 0.63312 D52 0.73131 0.00135 0.00000 -0.00866 -0.00866 0.72265 D53 2.79999 0.00125 0.00000 -0.00585 -0.00582 2.79417 D54 -1.30134 0.00083 0.00000 -0.00704 -0.00707 -1.30841 D55 -1.43423 0.00176 0.00000 -0.00846 -0.00847 -1.44271 D56 0.63445 0.00166 0.00000 -0.00565 -0.00564 0.62882 D57 2.81631 0.00124 0.00000 -0.00684 -0.00689 2.80942 D58 0.09844 -0.00029 0.00000 0.01123 0.01124 0.10969 D59 -2.86071 -0.00135 0.00000 -0.00193 -0.00190 -2.86261 D60 2.95391 0.00098 0.00000 0.00911 0.00910 2.96300 D61 -0.00525 -0.00008 0.00000 -0.00406 -0.00405 -0.00930 D62 2.82745 0.00132 0.00000 -0.00040 -0.00046 2.82699 D63 -0.29947 0.00127 0.00000 -0.00093 -0.00098 -0.30045 D64 0.02094 -0.00002 0.00000 0.00296 0.00296 0.02390 D65 -3.10599 -0.00007 0.00000 0.00243 0.00245 -3.10355 D66 -2.91698 -0.00132 0.00000 -0.01366 -0.01362 -2.93060 D67 0.21092 -0.00129 0.00000 -0.01347 -0.01343 0.19749 D68 -0.01236 0.00014 0.00000 0.00366 0.00364 -0.00871 D69 3.11555 0.00018 0.00000 0.00386 0.00384 3.11938 D70 0.55242 -0.00164 0.00000 0.01430 0.01425 0.56667 D71 2.78703 -0.00197 0.00000 0.01512 0.01512 2.80215 D72 -1.43291 -0.00190 0.00000 0.01513 0.01514 -1.41777 D73 -1.44759 -0.00236 0.00000 0.01462 0.01458 -1.43301 D74 0.78702 -0.00268 0.00000 0.01544 0.01545 0.80247 D75 2.85027 -0.00262 0.00000 0.01545 0.01547 2.86573 D76 2.74700 -0.00215 0.00000 0.01313 0.01307 2.76007 D77 -1.30158 -0.00247 0.00000 0.01395 0.01393 -1.28764 D78 0.76167 -0.00241 0.00000 0.01397 0.01395 0.77563 D79 0.02610 -0.00015 0.00000 -0.00171 -0.00170 0.02440 D80 -3.10334 -0.00018 0.00000 -0.00189 -0.00187 -3.10521 D81 -0.02910 0.00011 0.00000 -0.00057 -0.00058 -0.02969 D82 3.09944 0.00016 0.00000 -0.00009 -0.00012 3.09932 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.117714 0.001800 NO RMS Displacement 0.023413 0.001200 NO Predicted change in Energy=-1.941174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030430 -0.171094 0.151379 2 6 0 0.052817 0.063984 1.694916 3 6 0 2.494639 0.083015 0.710714 4 6 0 1.419431 0.025905 -0.433103 5 1 0 -0.405221 -1.161368 -0.070551 6 1 0 -0.708010 0.554247 -0.281594 7 1 0 1.664834 -0.807081 -1.079018 8 1 0 1.478696 0.930771 -1.025551 9 6 0 0.968949 -1.039250 2.125844 10 6 0 2.170693 -1.082940 1.583646 11 1 0 3.493029 0.081638 0.301174 12 1 0 -0.898896 0.019359 2.201276 13 6 0 2.247973 1.306543 1.655083 14 1 0 2.653241 1.031661 2.620763 15 1 0 2.741786 2.213452 1.331454 16 6 0 0.727259 1.477454 1.781618 17 1 0 0.434216 2.056696 2.646168 18 1 0 0.385174 2.014585 0.905203 19 6 0 2.771950 -2.418144 1.824079 20 6 0 0.674360 -2.349474 2.758156 21 8 0 1.817880 -3.127703 2.558237 22 8 0 3.814168 -2.887260 1.498849 23 8 0 -0.290654 -2.755238 3.320818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563554 0.000000 3 C 2.598731 2.632776 0.000000 4 C 1.575603 2.529337 1.570876 0.000000 5 H 1.081833 2.197308 3.250854 2.206902 0.000000 6 H 1.082913 2.173893 3.385808 2.197295 1.754866 7 H 2.189127 3.324465 2.164252 1.082264 2.329733 8 H 2.208333 3.191456 2.182990 1.083185 2.972913 9 C 2.377176 1.497371 2.364276 2.808148 2.593724 10 C 2.779891 2.411060 1.492113 2.420992 3.062327 11 H 3.535687 3.711858 1.079124 2.200473 4.108479 12 H 2.234409 1.078958 3.707008 3.509221 2.607494 13 C 3.104136 2.522746 1.565152 2.585931 4.013457 14 H 3.840127 2.925029 2.138545 3.443825 4.626742 15 H 3.842372 3.461628 2.232748 3.106066 4.822726 16 C 2.439156 1.568530 2.492976 2.736984 3.417078 17 H 3.376820 2.240813 3.447716 3.817940 4.294316 18 H 2.349079 2.130482 2.866815 2.610670 3.415186 19 C 3.962385 3.683928 2.751778 3.591316 3.906856 20 C 3.469489 2.709534 3.663664 4.047430 3.252487 21 O 4.236833 3.748017 3.765641 4.364873 3.964742 22 O 4.896342 4.784980 3.344375 4.237184 4.821303 23 O 4.097666 3.272544 4.756699 4.975045 3.748991 6 7 8 9 10 6 H 0.000000 7 H 2.849472 0.000000 8 H 2.340283 1.748609 0.000000 9 C 3.338740 3.287750 3.751282 0.000000 10 C 3.800846 2.724292 3.367759 1.319119 0.000000 11 H 4.267518 2.457041 2.557101 3.310104 2.179346 12 H 2.546995 4.244531 4.110478 2.148300 3.319474 13 C 3.613102 3.504678 2.814035 2.712980 2.391799 14 H 4.466499 4.248094 3.832146 2.714858 2.404163 15 H 4.154032 4.011710 2.965829 3.788677 3.354988 16 C 2.677527 3.779072 2.956978 2.551608 2.945897 17 H 3.483363 4.857226 3.979970 3.184581 3.741873 18 H 2.176264 3.679193 2.469464 3.340159 3.639096 19 C 5.037766 3.499886 4.583463 2.289808 1.483944 20 C 4.425226 4.252519 5.071824 1.484348 2.285300 21 O 5.291646 4.317214 5.424923 2.295492 2.292458 22 O 5.955169 3.948693 5.138520 3.450149 2.442084 23 O 4.909608 5.194017 5.967260 2.441143 3.445661 11 12 13 14 15 11 H 0.000000 12 H 4.785737 0.000000 13 C 2.209893 3.443538 0.000000 14 H 2.643536 3.717312 1.082747 0.000000 15 H 2.484044 4.338802 1.082160 1.751225 0.000000 16 C 3.433585 2.224081 1.535511 2.147628 2.191497 17 H 4.330842 2.475047 2.198793 2.444467 2.660437 18 H 3.709434 2.703621 2.129240 3.008889 2.403093 19 C 3.014649 4.422535 3.765157 3.542591 4.657819 20 C 4.460041 2.897693 4.130313 3.920066 5.208649 21 O 4.266184 4.172804 4.545680 4.242882 5.557566 22 O 3.217438 5.581649 4.479437 4.238441 5.214910 23 O 5.610916 3.053150 5.071229 4.847391 6.151516 16 17 18 19 20 16 C 0.000000 17 H 1.081130 0.000000 18 H 1.083344 1.742164 0.000000 19 C 4.399801 5.115176 5.117628 0.000000 20 C 3.949912 4.414130 4.749955 2.297193 0.000000 21 O 4.795838 5.366587 5.588228 1.397394 1.397586 22 O 5.353475 6.097796 6.011530 1.188302 3.425414 23 O 4.617463 4.912769 5.389170 3.425405 1.188480 21 22 23 21 O 0.000000 22 O 2.272725 0.000000 23 O 2.272922 4.492946 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 -1.504141 0.773264 1.391475 2 6 0 -1.113406 1.291371 -0.031055 3 6 0 -1.068717 -1.340912 -0.055615 4 6 0 -1.646037 -0.793196 1.298770 5 1 0 -0.757994 1.050950 2.123949 6 1 0 -2.448500 1.215933 1.682901 7 1 0 -1.093184 -1.254480 2.106771 8 1 0 -2.682022 -1.094709 1.394239 9 6 0 0.215588 0.635173 -0.243893 10 6 0 0.263629 -0.681760 -0.185131 11 1 0 -1.044860 -2.419772 -0.055822 12 1 0 -1.050241 2.365669 -0.108792 13 6 0 -1.862056 -0.769905 -1.278017 14 1 0 -1.171692 -0.763295 -2.112100 15 1 0 -2.719459 -1.367486 -1.558782 16 6 0 -2.241222 0.677183 -0.931661 17 1 0 -2.489087 1.271980 -1.799775 18 1 0 -3.124010 0.642106 -0.304694 19 6 0 1.673870 -1.117450 -0.031882 20 6 0 1.592202 1.176564 -0.120929 21 8 0 2.426501 0.059883 -0.019869 22 8 0 2.161897 -2.195218 0.079055 23 8 0 2.001951 2.291725 -0.089220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867084 0.8045856 0.6144774 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5832167222 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698467562 A.U. after 12 cycles Convg = 0.9149D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002976813 0.001566913 -0.001436374 2 6 0.001633747 0.000438692 0.000905148 3 6 0.002320098 0.000975042 0.002848644 4 6 -0.000769841 -0.000629700 -0.000576462 5 1 0.000492978 -0.000129668 0.000252009 6 1 -0.000285721 -0.000786702 -0.000638938 7 1 0.000047487 0.000911459 -0.001247827 8 1 -0.000645486 0.000160468 0.000759236 9 6 -0.001681378 -0.002935869 -0.003788533 10 6 -0.006378054 -0.002523765 -0.005607139 11 1 0.000500501 -0.002646629 0.001090216 12 1 -0.001829942 0.000629079 -0.003405760 13 6 0.001479491 -0.002933751 0.002286118 14 1 0.002714936 0.005075279 0.000215491 15 1 -0.002380955 -0.000542434 -0.004998870 16 6 -0.001323935 0.000011760 -0.001822812 17 1 0.002437398 -0.004573706 0.003974902 18 1 -0.002443689 0.004287201 0.003789830 19 6 0.002675003 0.001862064 0.003553199 20 6 0.000617222 0.001929728 0.004278704 21 8 0.000293565 0.000233501 0.000577644 22 8 -0.000199191 -0.000174149 -0.000478963 23 8 -0.000251048 -0.000204812 -0.000529462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378054 RMS 0.002344176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002732264 RMS 0.000998968 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 Eigenvalues --- 0.00435 0.00528 0.00666 0.01513 0.01518 Eigenvalues --- 0.02198 0.02357 0.02473 0.03137 0.03279 Eigenvalues --- 0.04599 0.04662 0.04721 0.04795 0.04964 Eigenvalues --- 0.05004 0.05100 0.05692 0.05834 0.06955 Eigenvalues --- 0.07763 0.07765 0.08280 0.08295 0.08998 Eigenvalues --- 0.09102 0.09381 0.09738 0.10956 0.11222 Eigenvalues --- 0.11605 0.12564 0.14216 0.15047 0.21442 Eigenvalues --- 0.22047 0.23090 0.23378 0.23911 0.25043 Eigenvalues --- 0.25592 0.26328 0.27490 0.27832 0.28813 Eigenvalues --- 0.29857 0.33818 0.35182 0.36149 0.36807 Eigenvalues --- 0.36972 0.37122 0.37376 0.37633 0.37796 Eigenvalues --- 0.37832 0.38056 0.38085 0.38309 0.38528 Eigenvalues --- 0.59514 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00423 -0.00138 0.00017 0.00090 0.00402 R6 R7 R8 R9 R10 1 -0.00070 0.00286 0.00295 -0.00219 -0.00067 R11 R12 R13 R14 R15 1 0.00928 -0.00134 0.00053 0.00057 0.00008 R16 R17 R18 R19 R20 1 -0.00081 -0.00062 -0.00028 -0.00426 -0.00030 R21 R22 R23 R24 R25 1 0.00026 0.00063 0.00000 -0.00035 0.00012 A1 A2 A3 A4 A5 1 -0.01513 -0.01970 0.03035 -0.00557 0.00588 A6 A7 A8 A9 A10 1 0.00489 -0.03380 0.01066 0.00588 0.00382 A11 A12 A13 A14 A15 1 0.01025 0.00067 0.02729 0.00262 -0.03785 A16 A17 A18 A19 A20 1 0.00069 -0.00573 0.01143 -0.00610 0.01628 A21 A22 A23 A24 A25 1 -0.01464 0.03498 -0.03195 0.00319 -0.00493 A26 A27 A28 A29 A30 1 -0.00572 -0.00137 0.00144 0.00089 0.00111 A31 A32 A33 A34 A35 1 0.00100 0.01096 -0.01991 0.00205 -0.00350 A36 A37 A38 A39 A40 1 0.00860 -0.00809 0.00851 -0.00566 0.01050 A41 A42 A43 A44 A45 1 -0.00210 -0.00482 -0.00040 0.00047 -0.00007 A46 A47 A48 A49 D1 1 0.00077 -0.00076 -0.00001 -0.00028 -0.11805 D2 D3 D4 D5 D6 1 -0.10619 -0.11676 -0.14642 -0.13457 -0.14513 D7 D8 D9 D10 D11 1 -0.13319 -0.12134 -0.13190 0.17297 0.22314 D12 D13 D14 D15 D16 1 0.22836 0.21016 0.26033 0.26555 0.20381 D17 D18 D19 D20 D21 1 0.25398 0.25920 -0.00408 0.04151 -0.01013 D22 D23 D24 D25 D26 1 0.03546 0.00278 0.04838 -0.03862 -0.05258 D27 D28 D29 D30 D31 1 -0.04764 -0.07051 -0.08447 -0.07953 -0.05574 D32 D33 D34 D35 D36 1 -0.06970 -0.06475 -0.12823 -0.16700 -0.17301 D37 D38 D39 D40 D41 1 -0.10846 -0.14723 -0.15323 -0.11969 -0.15846 D42 D43 D44 D45 D46 1 -0.16447 0.00711 0.02924 -0.01585 0.00628 D47 D48 D49 D50 D51 1 -0.02642 -0.00429 -0.04666 -0.03718 -0.03360 D52 D53 D54 D55 D56 1 -0.05997 -0.05049 -0.04690 -0.06341 -0.05393 D57 D58 D59 D60 D61 1 -0.05035 0.04139 0.02498 0.00438 -0.01204 D62 D63 D64 D65 D66 1 -0.03238 -0.03234 0.01075 0.01078 -0.01249 D67 D68 D69 D70 D71 1 -0.01355 0.00891 0.00784 0.08270 0.09552 D72 D73 D74 D75 D76 1 0.09436 0.09359 0.10641 0.10525 0.08794 D77 D78 D79 D80 D81 1 0.10076 0.09960 -0.00184 -0.00091 -0.00495 D82 1 -0.00499 RFO step: Lambda0=5.942914773D-03 Lambda=-9.27182461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.144 Iteration 1 RMS(Cart)= 0.02321956 RMS(Int)= 0.00048590 Iteration 2 RMS(Cart)= 0.00055345 RMS(Int)= 0.00007547 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95469 0.00136 0.00000 0.00120 0.00123 2.95592 R2 2.97746 -0.00120 0.00000 -0.00255 -0.00251 2.97495 R3 2.04437 -0.00010 0.00000 0.00007 0.00007 2.04443 R4 2.04641 -0.00009 0.00000 0.00023 0.00023 2.04664 R5 2.82962 -0.00004 0.00000 0.00000 0.00000 2.82962 R6 2.03893 -0.00001 0.00000 -0.00014 -0.00014 2.03880 R7 2.96409 -0.00007 0.00000 -0.00020 -0.00023 2.96386 R8 2.96852 0.00119 0.00000 -0.00020 -0.00020 2.96832 R9 2.81968 0.00022 0.00000 -0.00081 -0.00082 2.81887 R10 2.03925 0.00005 0.00000 -0.00013 -0.00013 2.03912 R11 2.95771 0.00059 0.00000 0.00190 0.00190 2.95961 R12 2.04518 0.00005 0.00000 -0.00045 -0.00045 2.04473 R13 2.04692 -0.00032 0.00000 0.00017 0.00017 2.04709 R14 2.49277 -0.00014 0.00000 -0.00021 -0.00021 2.49256 R15 2.80501 -0.00005 0.00000 -0.00014 -0.00015 2.80486 R16 2.80425 -0.00005 0.00000 -0.00033 -0.00032 2.80393 R17 2.04609 -0.00008 0.00000 -0.00023 -0.00023 2.04587 R18 2.04499 -0.00005 0.00000 0.00005 0.00005 2.04503 R19 2.90169 0.00082 0.00000 0.00157 0.00154 2.90324 R20 2.04304 0.00007 0.00000 -0.00003 -0.00003 2.04301 R21 2.04722 -0.00017 0.00000 0.00016 0.00016 2.04739 R22 2.64069 0.00008 0.00000 0.00034 0.00035 2.64104 R23 2.24557 0.00003 0.00000 0.00000 0.00000 2.24556 R24 2.64105 0.00010 0.00000 0.00006 0.00005 2.64110 R25 2.24590 0.00002 0.00000 0.00001 0.00001 2.24591 A1 1.87383 0.00038 0.00000 -0.00256 -0.00299 1.87084 A2 1.93755 -0.00023 0.00000 -0.00788 -0.00779 1.92976 A3 1.90426 0.00031 0.00000 0.00978 0.00991 1.91417 A4 1.93600 -0.00040 0.00000 -0.00266 -0.00259 1.93341 A5 1.92165 0.00000 0.00000 0.00244 0.00255 1.92420 A6 1.89055 -0.00006 0.00000 0.00114 0.00110 1.89165 A7 1.77819 0.00049 0.00000 -0.00690 -0.00698 1.77120 A8 1.99338 -0.00018 0.00000 0.00094 0.00107 1.99444 A9 1.78539 0.00060 0.00000 0.00479 0.00468 1.79007 A10 1.95426 0.00012 0.00000 0.00265 0.00264 1.95691 A11 1.96596 -0.00059 0.00000 -0.00070 -0.00062 1.96534 A12 1.97208 -0.00034 0.00000 -0.00116 -0.00117 1.97091 A13 1.82242 0.00043 0.00000 0.01219 0.01208 1.83450 A14 1.93572 0.00001 0.00000 0.00173 0.00184 1.93755 A15 1.93895 0.00007 0.00000 -0.01494 -0.01504 1.92391 A16 2.00633 -0.00008 0.00000 -0.00165 -0.00169 2.00463 A17 1.79635 -0.00056 0.00000 -0.00114 -0.00100 1.79535 A18 1.95605 0.00012 0.00000 0.00337 0.00333 1.95938 A19 1.94365 -0.00009 0.00000 -0.00253 -0.00303 1.94062 A20 1.91115 0.00007 0.00000 0.00577 0.00586 1.91701 A21 1.93659 -0.00026 0.00000 -0.00518 -0.00513 1.93146 A22 1.88320 0.00042 0.00000 0.01298 0.01312 1.89632 A23 1.90756 0.00006 0.00000 -0.01113 -0.01105 1.89651 A24 1.87982 -0.00020 0.00000 0.00072 0.00071 1.88053 A25 2.05274 -0.00015 0.00000 -0.00269 -0.00277 2.04997 A26 2.28038 0.00043 0.00000 0.00319 0.00323 2.28361 A27 1.90357 0.00011 0.00000 -0.00003 -0.00001 1.90356 A28 1.99585 0.00034 0.00000 0.00256 0.00245 1.99830 A29 2.36017 -0.00015 0.00000 0.00055 0.00051 2.36068 A30 1.90957 0.00003 0.00000 0.00034 0.00031 1.90988 A31 1.85530 0.00042 0.00000 0.00246 0.00247 1.85777 A32 1.98534 -0.00038 0.00000 -0.00016 -0.00010 1.98525 A33 1.86796 0.00022 0.00000 -0.00339 -0.00352 1.86444 A34 1.88461 -0.00013 0.00000 0.00103 0.00101 1.88561 A35 1.90229 0.00018 0.00000 0.00015 0.00024 1.90252 A36 1.96415 -0.00025 0.00000 0.00008 0.00007 1.96422 A37 1.89756 0.00012 0.00000 0.00016 0.00014 1.89771 A38 1.99376 -0.00016 0.00000 -0.00048 -0.00046 1.99330 A39 1.84035 -0.00003 0.00000 -0.00049 -0.00051 1.83984 A40 1.97575 -0.00028 0.00000 -0.00035 -0.00030 1.97544 A41 1.87679 0.00049 0.00000 0.00204 0.00200 1.87879 A42 1.87098 -0.00008 0.00000 -0.00072 -0.00072 1.87026 A43 1.83938 -0.00006 0.00000 -0.00031 -0.00030 1.83908 A44 2.29994 0.00000 0.00000 0.00035 0.00035 2.30028 A45 2.14379 0.00006 0.00000 -0.00004 -0.00004 2.14374 A46 1.84232 -0.00011 0.00000 -0.00013 -0.00015 1.84217 A47 2.29720 0.00004 0.00000 0.00016 0.00017 2.29737 A48 2.14358 0.00007 0.00000 -0.00002 -0.00001 2.14357 A49 1.92948 0.00003 0.00000 0.00013 0.00012 1.92960 D1 -1.09770 0.00044 0.00000 -0.03369 -0.03369 -1.13139 D2 3.07505 0.00007 0.00000 -0.03290 -0.03290 3.04215 D3 0.93817 0.00018 0.00000 -0.03521 -0.03520 0.90297 D4 1.02107 0.00006 0.00000 -0.04334 -0.04336 0.97771 D5 -1.08937 -0.00031 0.00000 -0.04255 -0.04257 -1.13194 D6 3.05693 -0.00020 0.00000 -0.04486 -0.04488 3.01206 D7 3.10328 0.00005 0.00000 -0.04055 -0.04052 3.06276 D8 0.99285 -0.00032 0.00000 -0.03976 -0.03974 0.95311 D9 -1.14404 -0.00021 0.00000 -0.04207 -0.04204 -1.18608 D10 0.20944 -0.00033 0.00000 0.05196 0.05194 0.26138 D11 2.29075 0.00019 0.00000 0.07024 0.07020 2.36095 D12 -1.91969 -0.00017 0.00000 0.07159 0.07160 -1.84809 D13 -1.91029 -0.00006 0.00000 0.06487 0.06489 -1.84540 D14 0.17102 0.00046 0.00000 0.08315 0.08315 0.25417 D15 2.24376 0.00010 0.00000 0.08450 0.08456 2.32832 D16 2.28046 0.00026 0.00000 0.06356 0.06352 2.34398 D17 -1.92142 0.00078 0.00000 0.08184 0.08178 -1.83963 D18 0.15133 0.00042 0.00000 0.08319 0.08319 0.23451 D19 1.01476 -0.00046 0.00000 -0.00381 -0.00396 1.01080 D20 -1.76477 -0.00196 0.00000 -0.00539 -0.00549 -1.77026 D21 -3.13098 -0.00031 0.00000 -0.00557 -0.00563 -3.13661 D22 0.37267 -0.00182 0.00000 -0.00715 -0.00716 0.36551 D23 -0.88551 -0.00117 0.00000 -0.00550 -0.00551 -0.89102 D24 2.61814 -0.00268 0.00000 -0.00707 -0.00704 2.61110 D25 -1.44761 0.00148 0.00000 0.00117 0.00131 -1.44630 D26 2.61031 0.00189 0.00000 0.00187 0.00195 2.61226 D27 0.56064 0.00209 0.00000 0.00334 0.00342 0.56406 D28 0.44812 0.00213 0.00000 -0.00454 -0.00452 0.44360 D29 -1.77715 0.00253 0.00000 -0.00383 -0.00388 -1.78103 D30 2.45637 0.00273 0.00000 -0.00236 -0.00241 2.45396 D31 2.68428 0.00150 0.00000 -0.00247 -0.00241 2.68188 D32 0.45902 0.00190 0.00000 -0.00176 -0.00176 0.45725 D33 -1.59066 0.00210 0.00000 -0.00029 -0.00029 -1.59095 D34 0.83527 -0.00039 0.00000 -0.04249 -0.04252 0.79275 D35 -1.26260 -0.00069 0.00000 -0.05638 -0.05641 -1.31901 D36 2.98112 -0.00073 0.00000 -0.05845 -0.05849 2.92263 D37 3.00592 -0.00021 0.00000 -0.03572 -0.03571 2.97022 D38 0.90805 -0.00052 0.00000 -0.04961 -0.04959 0.85845 D39 -1.13141 -0.00055 0.00000 -0.05168 -0.05167 -1.18308 D40 -1.08954 0.00001 0.00000 -0.04113 -0.04109 -1.13063 D41 3.09577 -0.00030 0.00000 -0.05502 -0.05498 3.04080 D42 1.05632 -0.00033 0.00000 -0.05709 -0.05706 0.99926 D43 -1.06727 0.00056 0.00000 0.00654 0.00670 -1.06057 D44 1.84674 0.00196 0.00000 0.02870 0.02882 1.87556 D45 3.09118 0.00029 0.00000 -0.00326 -0.00319 3.08799 D46 -0.27800 0.00170 0.00000 0.01890 0.01893 -0.25907 D47 0.95939 0.00058 0.00000 -0.00571 -0.00567 0.95371 D48 -2.40979 0.00198 0.00000 0.01645 0.01645 -2.39334 D49 2.66418 0.00163 0.00000 0.00395 0.00386 2.66804 D50 -1.54748 0.00152 0.00000 0.00676 0.00668 -1.54080 D51 0.63312 0.00111 0.00000 0.00421 0.00407 0.63719 D52 0.72265 0.00139 0.00000 -0.00348 -0.00348 0.71917 D53 2.79417 0.00128 0.00000 -0.00068 -0.00065 2.79352 D54 -1.30841 0.00087 0.00000 -0.00322 -0.00327 -1.31168 D55 -1.44271 0.00178 0.00000 -0.00260 -0.00262 -1.44532 D56 0.62882 0.00168 0.00000 0.00020 0.00021 0.62903 D57 2.80942 0.00127 0.00000 -0.00235 -0.00240 2.80702 D58 0.10969 -0.00033 0.00000 0.01026 0.01028 0.11997 D59 -2.86261 -0.00134 0.00000 -0.00617 -0.00613 -2.86874 D60 2.96300 0.00094 0.00000 0.01231 0.01230 2.97530 D61 -0.00930 -0.00006 0.00000 -0.00412 -0.00411 -0.01341 D62 2.82699 0.00133 0.00000 0.00374 0.00368 2.83067 D63 -0.30045 0.00127 0.00000 0.00296 0.00292 -0.29754 D64 0.02390 -0.00003 0.00000 0.00276 0.00277 0.02666 D65 -3.10355 -0.00008 0.00000 0.00198 0.00200 -3.10154 D66 -2.93060 -0.00126 0.00000 -0.01765 -0.01759 -2.94820 D67 0.19749 -0.00123 0.00000 -0.01726 -0.01722 0.18027 D68 -0.00871 0.00013 0.00000 0.00396 0.00394 -0.00477 D69 3.11938 0.00016 0.00000 0.00434 0.00432 3.12370 D70 0.56667 -0.00170 0.00000 0.00811 0.00806 0.57473 D71 2.80215 -0.00204 0.00000 0.00733 0.00733 2.80948 D72 -1.41777 -0.00198 0.00000 0.00757 0.00757 -1.41020 D73 -1.43301 -0.00239 0.00000 0.00693 0.00689 -1.42612 D74 0.80247 -0.00273 0.00000 0.00615 0.00616 0.80863 D75 2.86573 -0.00267 0.00000 0.00639 0.00640 2.87213 D76 2.76007 -0.00220 0.00000 0.00549 0.00542 2.76549 D77 -1.28764 -0.00253 0.00000 0.00471 0.00469 -1.28295 D78 0.77563 -0.00247 0.00000 0.00495 0.00493 0.78056 D79 0.02440 -0.00015 0.00000 -0.00214 -0.00212 0.02228 D80 -3.10521 -0.00017 0.00000 -0.00248 -0.00246 -3.10767 D81 -0.02969 0.00011 0.00000 -0.00018 -0.00019 -0.02988 D82 3.09932 0.00016 0.00000 0.00052 0.00049 3.09981 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.126472 0.001800 NO RMS Displacement 0.023220 0.001200 NO Predicted change in Energy=-2.757914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026934 -0.186030 0.149431 2 6 0 0.052487 0.064580 1.691387 3 6 0 2.494098 0.074126 0.706187 4 6 0 1.415377 0.050830 -0.435360 5 1 0 -0.363205 -1.193782 -0.055011 6 1 0 -0.730579 0.505952 -0.296673 7 1 0 1.664196 -0.740155 -1.130491 8 1 0 1.460134 0.989757 -0.973781 9 6 0 0.964994 -1.040093 2.126303 10 6 0 2.163348 -1.090566 1.577511 11 1 0 3.492023 0.064649 0.295799 12 1 0 -0.900150 0.027233 2.196439 13 6 0 2.253717 1.297824 1.653619 14 1 0 2.653252 1.019794 2.620651 15 1 0 2.753132 2.202492 1.332237 16 6 0 0.732395 1.475590 1.773117 17 1 0 0.438474 2.060121 2.633781 18 1 0 0.394017 2.009707 0.893321 19 6 0 2.765913 -2.422835 1.829626 20 6 0 0.671469 -2.344594 2.770642 21 8 0 1.813747 -3.125350 2.573316 22 8 0 3.807605 -2.894821 1.506883 23 8 0 -0.291627 -2.744678 3.340622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564206 0.000000 3 C 2.594853 2.632902 0.000000 4 C 1.574275 2.526006 1.570768 0.000000 5 H 1.081868 2.192300 3.217327 2.203878 0.000000 6 H 1.083034 2.181830 3.404518 2.198066 1.755693 7 H 2.192071 3.347865 2.173748 1.082024 2.339399 8 H 2.203508 3.152862 2.174799 1.083275 2.989405 9 C 2.370942 1.497372 2.365666 2.820474 2.558489 10 C 2.766755 2.408955 1.491680 2.431850 3.009859 11 H 3.530910 3.711882 1.079056 2.201646 4.070565 12 H 2.235672 1.078884 3.707286 3.505508 2.616910 13 C 3.108983 2.523436 1.566157 2.573256 3.996974 14 H 3.839835 2.922318 2.141213 3.436631 4.599794 15 H 3.851341 3.463111 2.233602 3.089278 4.813594 16 C 2.444159 1.568408 2.491192 2.715470 3.415836 17 H 3.381389 2.240374 3.447519 3.796211 4.296530 18 H 2.356233 2.130040 2.862138 2.577939 3.425647 19 C 3.953017 3.683615 2.751511 3.615678 3.854064 20 C 3.466686 2.711466 3.665264 4.070615 3.221682 21 O 4.231185 3.749065 3.766390 4.393057 3.921502 22 O 4.887117 4.784664 3.343810 4.262854 4.767464 23 O 4.098834 3.275717 4.758799 4.998676 3.733728 6 7 8 9 10 6 H 0.000000 7 H 2.825417 0.000000 8 H 2.343452 1.748940 0.000000 9 C 3.337070 3.344481 3.738445 0.000000 10 C 3.799506 2.775827 3.366206 1.319005 0.000000 11 H 4.286740 2.454174 2.568313 3.310148 2.177770 12 H 2.544314 4.270037 4.067885 2.150085 3.319272 13 C 3.651948 3.500310 2.761868 2.711106 2.391311 14 H 4.497236 4.259897 3.787397 2.708825 2.404531 15 H 4.203313 3.988732 2.908658 3.787127 3.354435 16 C 2.713765 3.769445 2.882895 2.550981 2.944664 17 H 3.517057 4.849091 3.899227 3.185291 3.744025 18 H 2.223080 3.642927 2.379701 3.338793 3.634604 19 C 5.032335 3.578755 4.605424 2.289826 1.483774 20 C 4.415854 4.333425 5.075489 1.484268 2.285138 21 O 5.281740 4.407914 5.444358 2.295321 2.292203 22 O 5.950898 4.023995 5.172452 3.450237 2.442111 23 O 4.897876 5.275814 5.968981 2.441163 3.445512 11 12 13 14 15 11 H 0.000000 12 H 4.785918 0.000000 13 C 2.213097 3.443244 0.000000 14 H 2.649675 3.713731 1.082626 0.000000 15 H 2.488079 4.338786 1.082185 1.751788 0.000000 16 C 3.433478 2.223092 1.536327 2.148431 2.192291 17 H 4.332693 2.473017 2.199300 2.446976 2.659310 18 H 3.706471 2.702441 2.131505 3.011269 2.407330 19 C 3.011219 4.424635 3.759871 3.534135 4.652011 20 C 4.459241 2.902629 4.125344 3.907566 5.203683 21 O 4.263776 4.176847 4.539150 4.229566 5.550551 22 O 3.213220 5.583623 4.473743 4.230511 5.208168 23 O 5.610639 3.059893 5.066219 4.833417 6.146434 16 17 18 19 20 16 C 0.000000 17 H 1.081115 0.000000 18 H 1.083430 1.741758 0.000000 19 C 4.397284 5.114736 5.113706 0.000000 20 C 3.948743 4.412995 4.749869 2.297461 0.000000 21 O 4.793567 5.365085 5.586307 1.397577 1.397611 22 O 5.350541 6.096917 6.006950 1.188300 3.425666 23 O 4.616964 4.911085 5.391064 3.425674 1.188485 21 22 23 21 O 0.000000 22 O 2.272860 0.000000 23 O 2.272943 4.493200 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 -1.493952 0.771944 1.394953 2 6 0 -1.108351 1.294982 -0.027890 3 6 0 -1.071865 -1.337518 -0.056003 4 6 0 -1.682705 -0.786909 1.282285 5 1 0 -0.720334 1.014045 2.111432 6 1 0 -2.416413 1.238875 1.717449 7 1 0 -1.193225 -1.277059 2.113511 8 1 0 -2.733403 -1.048261 1.317085 9 6 0 0.219752 0.636064 -0.237873 10 6 0 0.262243 -0.680692 -0.173664 11 1 0 -1.047843 -2.416306 -0.055348 12 1 0 -1.045335 2.369370 -0.103446 13 6 0 -1.853476 -0.762138 -1.285178 14 1 0 -1.156636 -0.751281 -2.113656 15 1 0 -2.709336 -1.357663 -1.574970 16 6 0 -2.234308 0.683904 -0.932714 17 1 0 -2.480633 1.282326 -1.798753 18 1 0 -3.118298 0.647618 -0.307361 19 6 0 1.671067 -1.122424 -0.026443 20 6 0 1.598784 1.172023 -0.119256 21 8 0 2.428647 0.051983 -0.018483 22 8 0 2.155259 -2.202109 0.082632 23 8 0 2.013383 2.285491 -0.091054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884276 0.8036799 0.6139018 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6076564053 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698732528 A.U. after 13 cycles Convg = 0.2604D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002992194 0.001188120 -0.001456569 2 6 0.001590447 0.000331785 0.000864652 3 6 0.002210297 0.001141202 0.002636207 4 6 -0.000780210 -0.000319264 -0.000519841 5 1 -0.000033824 0.000180672 -0.000281241 6 1 0.000085577 -0.000238193 -0.000253914 7 1 0.000034329 0.000414104 -0.000542249 8 1 -0.000541597 -0.000359960 -0.000011839 9 6 -0.001583486 -0.002804927 -0.003721378 10 6 -0.005827678 -0.002434304 -0.005289624 11 1 0.000495361 -0.002285128 0.001121738 12 1 -0.001770371 0.000334815 -0.003332255 13 6 0.001224410 -0.003085788 0.002333527 14 1 0.002728159 0.005030461 0.000240801 15 1 -0.002362054 -0.000530792 -0.005028841 16 6 -0.001467819 0.000131737 -0.001748869 17 1 0.002384917 -0.004597944 0.004021537 18 1 -0.002355998 0.004353142 0.003863194 19 6 0.002488223 0.001779336 0.003367680 20 6 0.000633904 0.001913024 0.004148494 21 8 0.000286315 0.000229724 0.000545492 22 8 -0.000189678 -0.000169204 -0.000450045 23 8 -0.000241416 -0.000202618 -0.000506658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827678 RMS 0.002269508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002742997 RMS 0.000993875 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- 0.00479 0.00507 0.00663 0.01512 0.01518 Eigenvalues --- 0.02191 0.02355 0.02475 0.03137 0.03281 Eigenvalues --- 0.04595 0.04661 0.04721 0.04795 0.04963 Eigenvalues --- 0.05004 0.05106 0.05692 0.05835 0.06956 Eigenvalues --- 0.07762 0.07764 0.08279 0.08296 0.08996 Eigenvalues --- 0.09105 0.09383 0.09739 0.10980 0.11217 Eigenvalues --- 0.11609 0.12573 0.14272 0.15074 0.21451 Eigenvalues --- 0.22047 0.23091 0.23360 0.23897 0.24952 Eigenvalues --- 0.25589 0.26316 0.27479 0.27808 0.28744 Eigenvalues --- 0.29860 0.33811 0.35182 0.36169 0.36808 Eigenvalues --- 0.36972 0.37122 0.37376 0.37637 0.37796 Eigenvalues --- 0.37831 0.38056 0.38085 0.38309 0.38528 Eigenvalues --- 0.59484 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00620 -0.00853 0.00023 0.00067 0.00143 R6 R7 R8 R9 R10 1 -0.00055 -0.00067 0.00049 -0.00252 -0.00053 R11 R12 R13 R14 R15 1 0.00679 -0.00153 0.00050 -0.00011 -0.00010 R16 R17 R18 R19 R20 1 -0.00097 -0.00066 0.00003 0.00403 -0.00015 R21 R22 R23 R24 R25 1 -0.00002 0.00080 0.00001 -0.00019 0.00006 A1 A2 A3 A4 A5 1 -0.01177 -0.02583 0.03446 -0.00880 0.00884 A6 A7 A8 A9 A10 1 0.00356 -0.02665 0.00549 0.01625 0.00799 A11 A12 A13 A14 A15 1 -0.00099 -0.00352 0.03768 0.00693 -0.04873 A16 A17 A18 A19 A20 1 -0.00496 -0.00357 0.01079 -0.01146 0.01995 A21 A22 A23 A24 A25 1 -0.01742 0.04465 -0.03667 0.00200 -0.00899 A26 A27 A28 A29 A30 1 0.00553 -0.00071 0.00725 -0.00118 0.00099 A31 A32 A33 A34 A35 1 0.00530 0.00207 -0.01183 0.00391 -0.00068 A36 A37 A38 A39 A40 1 0.00138 -0.00071 -0.00039 -0.00146 0.00092 A41 A42 A43 A44 A45 1 0.00505 -0.00322 -0.00062 0.00076 -0.00014 A46 A47 A48 A49 D1 1 0.00014 -0.00001 -0.00011 0.00004 -0.11425 D2 D3 D4 D5 D6 1 -0.10945 -0.11917 -0.14738 -0.14258 -0.15230 D7 D8 D9 D10 D11 1 -0.13725 -0.13245 -0.14216 0.17454 0.23618 D12 D13 D14 D15 D16 1 0.24041 0.21853 0.28018 0.28441 0.21401 D17 D18 D19 D20 D21 1 0.27565 0.27988 -0.01243 0.00400 -0.01818 D22 D23 D24 D25 D26 1 -0.00174 -0.01702 -0.00058 0.00315 0.00281 D27 D28 D29 D30 D31 1 0.00791 -0.01943 -0.01977 -0.01467 -0.01224 D32 D33 D34 D35 D36 1 -0.01258 -0.00748 -0.14092 -0.18777 -0.19454 D37 D38 D39 D40 D41 1 -0.11819 -0.16504 -0.17181 -0.13474 -0.18159 D42 D43 D44 D45 D46 1 -0.18836 0.02079 0.07138 -0.01199 0.03859 D47 D48 D49 D50 D51 1 -0.02008 0.03050 0.00396 0.01351 0.00785 D52 D53 D54 D55 D56 1 -0.01798 -0.00843 -0.01409 -0.01561 -0.00606 D57 D58 D59 D60 D61 1 -0.01172 0.03510 -0.00207 0.02374 -0.01342 D62 D63 D64 D65 D66 1 -0.00659 -0.00834 0.01026 0.00851 -0.03771 D67 D68 D69 D70 D71 1 -0.03764 0.01162 0.01169 0.03142 0.03103 D72 D73 D74 D75 D76 1 0.03090 0.03170 0.03131 0.03118 0.02638 D77 D78 D79 D80 D81 1 0.02599 0.02586 -0.00487 -0.00494 -0.00268 D82 1 -0.00112 RFO step: Lambda0=4.873192853D-03 Lambda=-9.62825009D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.038 Iteration 1 RMS(Cart)= 0.02290602 RMS(Int)= 0.00048341 Iteration 2 RMS(Cart)= 0.00054695 RMS(Int)= 0.00007510 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95592 0.00150 0.00000 0.00186 0.00189 2.95781 R2 2.97495 -0.00119 0.00000 -0.00307 -0.00302 2.97193 R3 2.04443 -0.00010 0.00000 0.00007 0.00007 2.04451 R4 2.04664 -0.00010 0.00000 0.00019 0.00019 2.04682 R5 2.82962 -0.00001 0.00000 0.00013 0.00012 2.82975 R6 2.03880 -0.00001 0.00000 -0.00014 -0.00014 2.03865 R7 2.96386 -0.00001 0.00000 -0.00048 -0.00051 2.96335 R8 2.96832 0.00124 0.00000 -0.00016 -0.00016 2.96816 R9 2.81887 0.00019 0.00000 -0.00080 -0.00081 2.81805 R10 2.03912 0.00005 0.00000 -0.00014 -0.00014 2.03898 R11 2.95961 0.00060 0.00000 0.00176 0.00176 2.96137 R12 2.04473 0.00005 0.00000 -0.00046 -0.00046 2.04427 R13 2.04709 -0.00033 0.00000 0.00015 0.00015 2.04724 R14 2.49256 -0.00013 0.00000 -0.00014 -0.00016 2.49240 R15 2.80486 -0.00004 0.00000 -0.00007 -0.00007 2.80479 R16 2.80393 -0.00005 0.00000 -0.00031 -0.00030 2.80363 R17 2.04587 -0.00007 0.00000 -0.00019 -0.00019 2.04567 R18 2.04503 -0.00004 0.00000 0.00005 0.00005 2.04508 R19 2.90324 0.00081 0.00000 0.00197 0.00195 2.90518 R20 2.04301 0.00007 0.00000 -0.00003 -0.00003 2.04298 R21 2.04739 -0.00026 0.00000 -0.00001 -0.00001 2.04738 R22 2.64104 0.00006 0.00000 0.00027 0.00027 2.64131 R23 2.24556 0.00002 0.00000 0.00000 0.00000 2.24556 R24 2.64110 0.00009 0.00000 -0.00002 -0.00002 2.64108 R25 2.24591 0.00002 0.00000 0.00001 0.00001 2.24592 A1 1.87084 0.00040 0.00000 -0.00292 -0.00334 1.86750 A2 1.92976 -0.00018 0.00000 -0.00814 -0.00806 1.92170 A3 1.91417 0.00027 0.00000 0.01031 0.01045 1.92462 A4 1.93341 -0.00039 0.00000 -0.00287 -0.00281 1.93061 A5 1.92420 -0.00002 0.00000 0.00278 0.00289 1.92709 A6 1.89165 -0.00006 0.00000 0.00098 0.00094 1.89259 A7 1.77120 0.00050 0.00000 -0.00703 -0.00710 1.76410 A8 1.99444 -0.00018 0.00000 0.00103 0.00116 1.99560 A9 1.79007 0.00063 0.00000 0.00565 0.00553 1.79560 A10 1.95691 0.00012 0.00000 0.00273 0.00272 1.95963 A11 1.96534 -0.00063 0.00000 -0.00132 -0.00123 1.96411 A12 1.97091 -0.00033 0.00000 -0.00138 -0.00140 1.96951 A13 1.83450 0.00036 0.00000 0.01215 0.01204 1.84654 A14 1.93755 0.00000 0.00000 0.00232 0.00242 1.93997 A15 1.92391 0.00018 0.00000 -0.01528 -0.01538 1.90853 A16 2.00463 -0.00007 0.00000 -0.00197 -0.00202 2.00262 A17 1.79535 -0.00060 0.00000 -0.00093 -0.00078 1.79456 A18 1.95938 0.00011 0.00000 0.00316 0.00313 1.96251 A19 1.94062 -0.00005 0.00000 -0.00357 -0.00408 1.93654 A20 1.91701 0.00004 0.00000 0.00612 0.00622 1.92323 A21 1.93146 -0.00026 0.00000 -0.00536 -0.00533 1.92612 A22 1.89632 0.00037 0.00000 0.01381 0.01396 1.91028 A23 1.89651 0.00011 0.00000 -0.01119 -0.01113 1.88538 A24 1.88053 -0.00020 0.00000 0.00052 0.00051 1.88104 A25 2.04997 -0.00011 0.00000 -0.00296 -0.00304 2.04693 A26 2.28361 0.00042 0.00000 0.00292 0.00295 2.28656 A27 1.90356 0.00008 0.00000 -0.00012 -0.00010 1.90346 A28 1.99830 0.00034 0.00000 0.00272 0.00262 2.00092 A29 2.36068 -0.00020 0.00000 -0.00038 -0.00039 2.36029 A30 1.90988 0.00004 0.00000 0.00030 0.00028 1.91015 A31 1.85777 0.00034 0.00000 0.00208 0.00209 1.85986 A32 1.98525 -0.00037 0.00000 -0.00030 -0.00024 1.98501 A33 1.86444 0.00030 0.00000 -0.00274 -0.00287 1.86158 A34 1.88561 -0.00010 0.00000 0.00128 0.00126 1.88687 A35 1.90252 0.00017 0.00000 0.00011 0.00020 1.90272 A36 1.96422 -0.00028 0.00000 -0.00028 -0.00030 1.96392 A37 1.89771 0.00010 0.00000 0.00048 0.00047 1.89818 A38 1.99330 -0.00016 0.00000 -0.00095 -0.00093 1.99237 A39 1.83984 0.00001 0.00000 -0.00005 -0.00007 1.83977 A40 1.97544 -0.00023 0.00000 -0.00062 -0.00058 1.97486 A41 1.87879 0.00042 0.00000 0.00214 0.00210 1.88090 A42 1.87026 -0.00009 0.00000 -0.00078 -0.00078 1.86948 A43 1.83908 -0.00006 0.00000 -0.00023 -0.00022 1.83886 A44 2.30028 0.00000 0.00000 0.00027 0.00027 2.30055 A45 2.14374 0.00005 0.00000 -0.00004 -0.00004 2.14370 A46 1.84217 -0.00009 0.00000 -0.00005 -0.00006 1.84211 A47 2.29737 0.00003 0.00000 0.00009 0.00010 2.29746 A48 2.14357 0.00006 0.00000 -0.00003 -0.00003 2.14354 A49 1.92960 0.00003 0.00000 0.00006 0.00006 1.92965 D1 -1.13139 0.00061 0.00000 -0.03319 -0.03320 -1.16458 D2 3.04215 0.00024 0.00000 -0.03247 -0.03248 3.00968 D3 0.90297 0.00032 0.00000 -0.03517 -0.03517 0.86780 D4 0.97771 0.00027 0.00000 -0.04326 -0.04328 0.93442 D5 -1.13194 -0.00010 0.00000 -0.04254 -0.04256 -1.17450 D6 3.01206 -0.00002 0.00000 -0.04524 -0.04526 2.96680 D7 3.06276 0.00026 0.00000 -0.04059 -0.04057 3.02218 D8 0.95311 -0.00012 0.00000 -0.03987 -0.03985 0.91326 D9 -1.18608 -0.00004 0.00000 -0.04257 -0.04255 -1.22862 D10 0.26138 -0.00058 0.00000 0.05143 0.05139 0.31277 D11 2.36095 -0.00014 0.00000 0.07044 0.07040 2.43135 D12 -1.84809 -0.00052 0.00000 0.07161 0.07162 -1.77647 D13 -1.84540 -0.00038 0.00000 0.06485 0.06486 -1.78054 D14 0.25417 0.00007 0.00000 0.08387 0.08387 0.33804 D15 2.32832 -0.00031 0.00000 0.08504 0.08510 2.41341 D16 2.34398 -0.00004 0.00000 0.06368 0.06363 2.40761 D17 -1.83963 0.00041 0.00000 0.08269 0.08263 -1.75700 D18 0.23451 0.00003 0.00000 0.08386 0.08386 0.31837 D19 1.01080 -0.00044 0.00000 -0.00433 -0.00448 1.00632 D20 -1.77026 -0.00192 0.00000 -0.00349 -0.00359 -1.77385 D21 -3.13661 -0.00028 0.00000 -0.00603 -0.00609 3.14048 D22 0.36551 -0.00177 0.00000 -0.00519 -0.00520 0.36031 D23 -0.89102 -0.00118 0.00000 -0.00672 -0.00674 -0.89776 D24 2.61110 -0.00266 0.00000 -0.00587 -0.00584 2.60526 D25 -1.44630 0.00155 0.00000 0.00443 0.00457 -1.44173 D26 2.61226 0.00191 0.00000 0.00560 0.00568 2.61793 D27 0.56406 0.00209 0.00000 0.00710 0.00718 0.57123 D28 0.44360 0.00220 0.00000 -0.00122 -0.00120 0.44239 D29 -1.78103 0.00256 0.00000 -0.00005 -0.00010 -1.78112 D30 2.45396 0.00274 0.00000 0.00145 0.00141 2.45536 D31 2.68188 0.00153 0.00000 0.00023 0.00030 2.68218 D32 0.45725 0.00189 0.00000 0.00140 0.00141 0.45866 D33 -1.59095 0.00207 0.00000 0.00291 0.00291 -1.58804 D34 0.79275 -0.00018 0.00000 -0.04258 -0.04261 0.75014 D35 -1.31901 -0.00044 0.00000 -0.05699 -0.05701 -1.37603 D36 2.92263 -0.00046 0.00000 -0.05905 -0.05908 2.86355 D37 2.97022 -0.00003 0.00000 -0.03565 -0.03563 2.93458 D38 0.85845 -0.00028 0.00000 -0.05006 -0.05004 0.80842 D39 -1.18308 -0.00031 0.00000 -0.05212 -0.05211 -1.23519 D40 -1.13063 0.00024 0.00000 -0.04103 -0.04099 -1.17161 D41 3.04080 -0.00001 0.00000 -0.05543 -0.05539 2.98540 D42 0.99926 -0.00004 0.00000 -0.05750 -0.05746 0.94179 D43 -1.06057 0.00052 0.00000 0.00732 0.00748 -1.05309 D44 1.87556 0.00180 0.00000 0.02619 0.02630 1.90186 D45 3.08799 0.00031 0.00000 -0.00313 -0.00306 3.08493 D46 -0.25907 0.00159 0.00000 0.01573 0.01576 -0.24331 D47 0.95371 0.00061 0.00000 -0.00529 -0.00525 0.94846 D48 -2.39334 0.00190 0.00000 0.01357 0.01357 -2.37977 D49 2.66804 0.00158 0.00000 0.00593 0.00584 2.67387 D50 -1.54080 0.00147 0.00000 0.00872 0.00865 -1.53215 D51 0.63719 0.00107 0.00000 0.00612 0.00598 0.64317 D52 0.71917 0.00139 0.00000 -0.00142 -0.00142 0.71775 D53 2.79352 0.00127 0.00000 0.00137 0.00139 2.79490 D54 -1.31168 0.00088 0.00000 -0.00124 -0.00128 -1.31296 D55 -1.44532 0.00179 0.00000 -0.00018 -0.00019 -1.44551 D56 0.62903 0.00168 0.00000 0.00261 0.00262 0.63165 D57 2.80702 0.00129 0.00000 0.00000 -0.00005 2.80697 D58 0.11997 -0.00039 0.00000 0.00972 0.00974 0.12971 D59 -2.86874 -0.00131 0.00000 -0.00416 -0.00412 -2.87286 D60 2.97530 0.00086 0.00000 0.00981 0.00981 2.98510 D61 -0.01341 -0.00005 0.00000 -0.00406 -0.00405 -0.01747 D62 2.83067 0.00132 0.00000 0.00157 0.00151 2.83219 D63 -0.29754 0.00125 0.00000 0.00087 0.00082 -0.29671 D64 0.02666 -0.00003 0.00000 0.00289 0.00289 0.02955 D65 -3.10154 -0.00010 0.00000 0.00218 0.00220 -3.09935 D66 -2.94820 -0.00114 0.00000 -0.01467 -0.01462 -2.96282 D67 0.18027 -0.00113 0.00000 -0.01445 -0.01441 0.16587 D68 -0.00477 0.00012 0.00000 0.00374 0.00372 -0.00105 D69 3.12370 0.00013 0.00000 0.00395 0.00393 3.12763 D70 0.57473 -0.00178 0.00000 0.00474 0.00470 0.57943 D71 2.80948 -0.00209 0.00000 0.00339 0.00339 2.81287 D72 -1.41020 -0.00206 0.00000 0.00346 0.00346 -1.40673 D73 -1.42612 -0.00242 0.00000 0.00368 0.00365 -1.42247 D74 0.80863 -0.00273 0.00000 0.00233 0.00235 0.81097 D75 2.87213 -0.00269 0.00000 0.00241 0.00242 2.87455 D76 2.76549 -0.00223 0.00000 0.00219 0.00213 2.76761 D77 -1.28295 -0.00254 0.00000 0.00084 0.00082 -1.28213 D78 0.78056 -0.00250 0.00000 0.00091 0.00089 0.78145 D79 0.02228 -0.00014 0.00000 -0.00184 -0.00182 0.02047 D80 -3.10767 -0.00015 0.00000 -0.00203 -0.00201 -3.10968 D81 -0.02988 0.00011 0.00000 -0.00045 -0.00046 -0.03034 D82 3.09981 0.00017 0.00000 0.00018 0.00016 3.09996 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.129187 0.001800 NO RMS Displacement 0.022912 0.001200 NO Predicted change in Energy= 3.437046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022233 -0.201397 0.147118 2 6 0 0.052061 0.065493 1.687614 3 6 0 2.493459 0.065107 0.701644 4 6 0 1.411613 0.074601 -0.437021 5 1 0 -0.318876 -1.225041 -0.039099 6 1 0 -0.750424 0.455362 -0.312861 7 1 0 1.662694 -0.671792 -1.178709 8 1 0 1.441692 1.043914 -0.919907 9 6 0 0.960970 -1.040221 2.127616 10 6 0 2.156048 -1.097412 1.572579 11 1 0 3.490999 0.047058 0.290797 12 1 0 -0.901847 0.035396 2.190585 13 6 0 2.259331 1.290055 1.650569 14 1 0 2.655161 1.010586 2.618594 15 1 0 2.762715 2.192518 1.329096 16 6 0 0.737346 1.473803 1.765741 17 1 0 0.443940 2.061529 2.624386 18 1 0 0.401070 2.006907 0.884529 19 6 0 2.759219 -2.427283 1.834766 20 6 0 0.667866 -2.339671 2.782184 21 8 0 1.808633 -3.123139 2.586960 22 8 0 3.800132 -2.902247 1.513879 23 8 0 -0.293687 -2.734372 3.358497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565208 0.000000 3 C 2.589832 2.632976 0.000000 4 C 1.572675 2.522407 1.570681 0.000000 5 H 1.081906 2.187374 3.181574 2.200455 0.000000 6 H 1.083133 2.190407 3.421154 2.198818 1.756398 7 H 2.195010 3.369501 2.183785 1.081779 2.351896 8 H 2.198276 3.112482 2.166495 1.083352 3.003927 9 C 2.364885 1.497438 2.367207 2.832537 2.523255 10 C 2.753123 2.406729 1.491250 2.442599 2.956187 11 H 3.524935 3.711837 1.078984 2.203252 4.030163 12 H 2.237308 1.078807 3.707551 3.501135 2.626794 13 C 3.112929 2.524474 1.567090 2.560075 3.978422 14 H 3.839991 2.921654 2.143543 3.429177 4.572336 15 H 3.857957 3.464162 2.234294 3.070865 4.800819 16 C 2.450142 1.568139 2.490113 2.695285 3.414207 17 H 3.387478 2.239480 3.447197 3.775776 4.298555 18 H 2.366340 2.129752 2.860441 2.549803 3.437571 19 C 3.941979 3.682973 2.750746 3.638197 3.798871 20 C 3.462950 2.713321 3.666660 4.092084 3.189936 21 O 4.223917 3.749899 3.766739 4.419008 3.876243 22 O 4.875766 4.783900 3.342500 4.286333 4.710731 23 O 4.099098 3.278816 4.760687 5.020392 3.717845 6 7 8 9 10 6 H 0.000000 7 H 2.800590 0.000000 8 H 2.349525 1.749133 0.000000 9 C 3.334901 3.399991 3.723184 0.000000 10 C 3.796521 2.827390 3.362747 1.318919 0.000000 11 H 4.303578 2.453343 2.580539 3.310155 2.175976 12 H 2.542940 4.292916 4.022989 2.151977 3.319022 13 C 3.689227 3.494228 2.708591 2.709890 2.390973 14 H 4.527661 4.270233 3.740936 2.705024 2.405602 15 H 4.249220 3.962751 2.849983 3.786095 3.354246 16 C 2.751594 3.758941 2.809557 2.549761 2.942988 17 H 3.554391 4.839414 3.820086 3.183544 3.743864 18 H 2.273098 3.608888 2.294828 3.338224 3.631826 19 C 5.023897 3.655838 4.623127 2.289847 1.483615 20 C 4.404891 4.411369 5.074734 1.484231 2.284959 21 O 5.269100 4.495628 5.458671 2.295230 2.291994 22 O 5.942902 4.097999 5.201705 3.450312 2.442107 23 O 4.884863 5.354242 5.965880 2.441185 3.445336 11 12 13 14 15 11 H 0.000000 12 H 4.786066 0.000000 13 C 2.216084 3.443666 0.000000 14 H 2.654364 3.713017 1.082523 0.000000 15 H 2.492280 4.338704 1.082210 1.752522 0.000000 16 C 3.434191 2.221815 1.537358 2.149406 2.193018 17 H 4.334547 2.470737 2.199804 2.448267 2.659258 18 H 3.706910 2.700042 2.133970 3.013397 2.410281 19 C 3.006943 4.426601 3.755319 3.527628 4.647394 20 C 4.457978 2.907737 4.121678 3.898760 5.200057 21 O 4.260619 4.180928 4.533900 4.219633 5.545151 22 O 3.207786 5.585364 4.468573 4.223934 5.202596 23 O 5.609901 3.066838 5.062701 4.823679 6.142825 16 17 18 19 20 16 C 0.000000 17 H 1.081101 0.000000 18 H 1.083428 1.741242 0.000000 19 C 4.394452 5.112088 5.111345 0.000000 20 C 3.947223 4.409717 4.750265 2.297615 0.000000 21 O 4.791027 5.361396 5.585416 1.397722 1.397599 22 O 5.347327 6.093958 6.004123 1.188301 3.425811 23 O 4.616128 4.907513 5.392859 3.425828 1.188491 21 22 23 21 O 0.000000 22 O 2.272964 0.000000 23 O 2.272919 4.493346 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 -1.482063 0.769468 1.399260 2 6 0 -1.103252 1.298684 -0.024224 3 6 0 -1.075069 -1.333952 -0.055804 4 6 0 -1.716965 -0.779873 1.266317 5 1 0 -0.681619 0.974863 2.097561 6 1 0 -2.380677 1.258704 1.754671 7 1 0 -1.292405 -1.296257 2.116813 8 1 0 -2.777528 -0.999532 1.241694 9 6 0 0.223757 0.637140 -0.233330 10 6 0 0.260497 -0.679444 -0.164015 11 1 0 -1.050544 -2.412656 -0.054372 12 1 0 -1.040547 2.373210 -0.096942 13 6 0 -1.847234 -0.754720 -1.290318 14 1 0 -1.145800 -0.741897 -2.114746 15 1 0 -2.703074 -1.347418 -1.585996 16 6 0 -2.227392 0.691517 -0.933464 17 1 0 -2.469784 1.293055 -1.798437 18 1 0 -3.113506 0.656461 -0.311058 19 6 0 1.667705 -1.127441 -0.021971 20 6 0 1.605263 1.167316 -0.118026 21 8 0 2.430443 0.043814 -0.017498 22 8 0 2.147718 -2.209140 0.085607 23 8 0 2.024841 2.278989 -0.092577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902629 0.8029516 0.6134468 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6786537339 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698683599 A.U. after 12 cycles Convg = 0.9396D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003066217 0.000939739 -0.001571089 2 6 0.001576537 0.000184222 0.000864468 3 6 0.002238375 0.001418586 0.002378306 4 6 -0.000950545 -0.000056109 -0.000395131 5 1 -0.000584109 0.000457418 -0.000876419 6 1 0.000423364 0.000353612 0.000126977 7 1 0.000043560 -0.000198707 0.000127856 8 1 -0.000453088 -0.000889993 -0.000934152 9 6 -0.001479469 -0.002720886 -0.003687656 10 6 -0.005311553 -0.002357898 -0.004956220 11 1 0.000494354 -0.001914121 0.001136517 12 1 -0.001712158 0.000037359 -0.003262662 13 6 0.000998206 -0.003304879 0.002521652 14 1 0.002732346 0.005026886 0.000261323 15 1 -0.002319686 -0.000543513 -0.005022947 16 6 -0.001639926 0.000272104 -0.001634647 17 1 0.002350422 -0.004612081 0.004049303 18 1 -0.002312749 0.004406608 0.003983973 19 6 0.002342385 0.001714882 0.003199960 20 6 0.000633128 0.001923742 0.004094297 21 8 0.000281993 0.000229583 0.000518914 22 8 -0.000179771 -0.000164801 -0.000427523 23 8 -0.000237832 -0.000201755 -0.000495101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005311553 RMS 0.002237384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002808669 RMS 0.001014938 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 55 56 57 Eigenvalues --- 0.00502 0.00563 0.00617 0.01512 0.01518 Eigenvalues --- 0.02188 0.02354 0.02477 0.03138 0.03282 Eigenvalues --- 0.04595 0.04660 0.04720 0.04794 0.04964 Eigenvalues --- 0.05003 0.05109 0.05691 0.05835 0.06956 Eigenvalues --- 0.07762 0.07763 0.08279 0.08296 0.08993 Eigenvalues --- 0.09102 0.09387 0.09739 0.10998 0.11215 Eigenvalues --- 0.11609 0.12578 0.14306 0.15093 0.21464 Eigenvalues --- 0.22045 0.23092 0.23347 0.23883 0.24839 Eigenvalues --- 0.25587 0.26303 0.27471 0.27786 0.28671 Eigenvalues --- 0.29861 0.33805 0.35177 0.36183 0.36808 Eigenvalues --- 0.36972 0.37123 0.37377 0.37638 0.37796 Eigenvalues --- 0.37830 0.38056 0.38085 0.38309 0.38528 Eigenvalues --- 0.59451 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00495 -0.01608 0.00029 0.00035 -0.00418 R6 R7 R8 R9 R10 1 -0.00003 -0.00757 -0.00581 -0.00288 0.00005 R11 R12 R13 R14 R15 1 -0.00224 -0.00142 0.00046 -0.00188 -0.00033 R16 R17 R18 R19 R20 1 -0.00083 -0.00049 0.00078 0.01788 0.00022 R21 R22 R23 R24 R25 1 0.00021 0.00107 0.00002 0.00031 -0.00008 A1 A2 A3 A4 A5 1 -0.00033 -0.02814 0.02806 -0.01041 0.00982 A6 A7 A8 A9 A10 1 0.00101 -0.00615 -0.00714 0.02998 0.01297 A11 A12 A13 A14 A15 1 -0.01891 -0.00976 0.04632 0.01197 -0.05533 A16 A17 A18 A19 A20 1 -0.01466 0.00421 0.00598 -0.01583 0.02017 A21 A22 A23 A24 A25 1 -0.01737 0.04659 -0.03459 0.00100 -0.01384 A26 A27 A28 A29 A30 1 0.02382 0.00101 0.01599 -0.00572 0.00050 A31 A32 A33 A34 A35 1 0.01546 -0.01804 0.00600 0.00609 0.00687 A36 A37 A38 A39 A40 1 -0.01402 0.01351 -0.01773 0.00730 -0.01743 A41 A42 A43 A44 A45 1 0.01643 0.00146 -0.00087 0.00089 0.00001 A46 A47 A48 A49 D1 1 -0.00125 0.00124 0.00005 0.00059 -0.07845 D2 D3 D4 D5 D6 1 -0.08657 -0.09104 -0.10719 -0.11531 -0.11978 D7 D8 D9 D10 D11 1 -0.10604 -0.11417 -0.11864 0.13066 0.19244 D12 D13 D14 D15 D16 1 0.19547 0.17087 0.23264 0.23567 0.16997 D17 D18 D19 D20 D21 1 0.23174 0.23477 -0.02118 -0.06182 -0.02703 D22 D23 D24 D25 D26 1 -0.06767 -0.04556 -0.08619 0.07444 0.10030 D27 D28 D29 D30 D31 1 0.10340 0.07561 0.10147 0.10457 0.06881 D32 D33 D34 D35 D36 1 0.09468 0.09777 -0.12438 -0.17055 -0.17772 D37 D38 D39 D40 D41 1 -0.10398 -0.15015 -0.15731 -0.12753 -0.17370 D42 D43 D44 D45 D46 1 -0.18087 0.03758 0.12256 -0.00222 0.08276 D47 D48 D49 D50 D51 1 -0.00428 0.08070 0.10074 0.10807 0.08253 D52 D53 D54 D55 D56 1 0.06795 0.07528 0.04974 0.07972 0.08705 D57 D58 D59 D60 D61 1 0.06150 0.01436 -0.04777 0.05199 -0.01015 D62 D63 D64 D65 D66 1 0.04021 0.03666 0.00495 0.00140 -0.07153 D67 D68 D69 D70 D71 1 -0.06919 0.01158 0.01391 -0.06890 -0.09488 D72 D73 D74 D75 D76 1 -0.09261 -0.09336 -0.11935 -0.11707 -0.09673 D77 D78 D79 D80 D81 1 -0.12272 -0.12045 -0.00830 -0.01039 0.00264 D82 1 0.00580 RFO step: Lambda0=8.215735581D-03 Lambda=-8.41881100D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.169 Iteration 1 RMS(Cart)= 0.02241062 RMS(Int)= 0.00046918 Iteration 2 RMS(Cart)= 0.00052708 RMS(Int)= 0.00007510 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95781 0.00177 0.00000 -0.00199 -0.00195 2.95586 R2 2.97193 -0.00126 0.00000 0.00291 0.00296 2.97489 R3 2.04451 -0.00012 0.00000 -0.00008 -0.00008 2.04442 R4 2.04682 -0.00012 0.00000 -0.00019 -0.00019 2.04663 R5 2.82975 0.00003 0.00000 -0.00010 -0.00010 2.82964 R6 2.03865 -0.00001 0.00000 0.00013 0.00013 2.03878 R7 2.96335 0.00005 0.00000 0.00124 0.00122 2.96457 R8 2.96816 0.00144 0.00000 0.00058 0.00058 2.96873 R9 2.81805 0.00019 0.00000 0.00099 0.00097 2.81902 R10 2.03898 0.00006 0.00000 0.00010 0.00010 2.03908 R11 2.96137 0.00068 0.00000 -0.00075 -0.00075 2.96063 R12 2.04427 0.00006 0.00000 0.00049 0.00049 2.04476 R13 2.04724 -0.00039 0.00000 -0.00016 -0.00016 2.04708 R14 2.49240 -0.00011 0.00000 0.00003 -0.00001 2.49239 R15 2.80479 -0.00004 0.00000 -0.00006 -0.00007 2.80472 R16 2.80363 -0.00005 0.00000 0.00027 0.00027 2.80389 R17 2.04567 -0.00006 0.00000 0.00015 0.00015 2.04582 R18 2.04508 -0.00004 0.00000 -0.00009 -0.00009 2.04499 R19 2.90518 0.00086 0.00000 -0.00251 -0.00252 2.90266 R20 2.04298 0.00007 0.00000 0.00003 0.00003 2.04301 R21 2.04738 -0.00035 0.00000 0.00004 0.00004 2.04742 R22 2.64131 0.00005 0.00000 -0.00017 -0.00017 2.64114 R23 2.24556 0.00002 0.00000 -0.00001 -0.00001 2.24556 R24 2.64108 0.00009 0.00000 0.00018 0.00018 2.64126 R25 2.24592 0.00002 0.00000 -0.00001 -0.00001 2.24591 A1 1.86750 0.00043 0.00000 0.00322 0.00281 1.87031 A2 1.92170 -0.00015 0.00000 0.00815 0.00823 1.92993 A3 1.92462 0.00026 0.00000 -0.01019 -0.01006 1.91457 A4 1.93061 -0.00042 0.00000 0.00268 0.00276 1.93336 A5 1.92709 -0.00005 0.00000 -0.00304 -0.00295 1.92415 A6 1.89259 -0.00007 0.00000 -0.00083 -0.00086 1.89173 A7 1.76410 0.00054 0.00000 0.00710 0.00703 1.77112 A8 1.99560 -0.00018 0.00000 -0.00071 -0.00059 1.99501 A9 1.79560 0.00069 0.00000 -0.00658 -0.00670 1.78889 A10 1.95963 0.00012 0.00000 -0.00297 -0.00299 1.95664 A11 1.96411 -0.00071 0.00000 0.00167 0.00176 1.96587 A12 1.96951 -0.00034 0.00000 0.00174 0.00174 1.97125 A13 1.84654 0.00029 0.00000 -0.01226 -0.01236 1.83418 A14 1.93997 -0.00003 0.00000 -0.00305 -0.00295 1.93702 A15 1.90853 0.00036 0.00000 0.01624 0.01613 1.92466 A16 2.00262 -0.00003 0.00000 0.00282 0.00276 2.00538 A17 1.79456 -0.00071 0.00000 -0.00067 -0.00052 1.79404 A18 1.96251 0.00012 0.00000 -0.00250 -0.00252 1.95999 A19 1.93654 -0.00001 0.00000 0.00494 0.00443 1.94097 A20 1.92323 0.00001 0.00000 -0.00655 -0.00644 1.91679 A21 1.92612 -0.00027 0.00000 0.00551 0.00552 1.93164 A22 1.91028 0.00031 0.00000 -0.01448 -0.01433 1.89595 A23 1.88538 0.00019 0.00000 0.01131 0.01136 1.89674 A24 1.88104 -0.00022 0.00000 -0.00071 -0.00071 1.88033 A25 2.04693 -0.00008 0.00000 0.00350 0.00342 2.05035 A26 2.28656 0.00040 0.00000 -0.00230 -0.00226 2.28430 A27 1.90346 0.00007 0.00000 0.00022 0.00024 1.90370 A28 2.00092 0.00035 0.00000 -0.00299 -0.00308 1.99785 A29 2.36029 -0.00025 0.00000 0.00169 0.00173 2.36202 A30 1.91015 0.00004 0.00000 -0.00021 -0.00022 1.90994 A31 1.85986 0.00030 0.00000 -0.00253 -0.00252 1.85735 A32 1.98501 -0.00037 0.00000 0.00157 0.00163 1.98664 A33 1.86158 0.00036 0.00000 0.00195 0.00182 1.86340 A34 1.88687 -0.00010 0.00000 -0.00190 -0.00192 1.88495 A35 1.90272 0.00017 0.00000 -0.00080 -0.00071 1.90201 A36 1.96392 -0.00031 0.00000 0.00143 0.00141 1.96533 A37 1.89818 0.00007 0.00000 -0.00143 -0.00144 1.89673 A38 1.99237 -0.00015 0.00000 0.00218 0.00220 1.99457 A39 1.83977 0.00003 0.00000 -0.00078 -0.00081 1.83896 A40 1.97486 -0.00018 0.00000 0.00145 0.00149 1.97636 A41 1.88090 0.00038 0.00000 -0.00231 -0.00235 1.87855 A42 1.86948 -0.00011 0.00000 0.00050 0.00050 1.86998 A43 1.83886 -0.00005 0.00000 0.00010 0.00010 1.83896 A44 2.30055 0.00000 0.00000 -0.00017 -0.00017 2.30038 A45 2.14370 0.00005 0.00000 0.00007 0.00007 2.14378 A46 1.84211 -0.00009 0.00000 -0.00007 -0.00008 1.84203 A47 2.29746 0.00003 0.00000 0.00002 0.00002 2.29748 A48 2.14354 0.00006 0.00000 0.00005 0.00005 2.14359 A49 1.92965 0.00003 0.00000 0.00002 0.00001 1.92967 D1 -1.16458 0.00082 0.00000 0.03281 0.03280 -1.13178 D2 3.00968 0.00042 0.00000 0.03217 0.03216 3.04184 D3 0.86780 0.00047 0.00000 0.03493 0.03492 0.90272 D4 0.93442 0.00049 0.00000 0.04262 0.04259 0.97702 D5 -1.17450 0.00010 0.00000 0.04198 0.04196 -1.13255 D6 2.96680 0.00014 0.00000 0.04473 0.04471 3.01152 D7 3.02218 0.00048 0.00000 0.04032 0.04033 3.06252 D8 0.91326 0.00008 0.00000 0.03968 0.03970 0.95296 D9 -1.22862 0.00013 0.00000 0.04244 0.04246 -1.18617 D10 0.31277 -0.00089 0.00000 -0.05061 -0.05064 0.26212 D11 2.43135 -0.00050 0.00000 -0.06999 -0.07003 2.36131 D12 -1.77647 -0.00094 0.00000 -0.07153 -0.07153 -1.84799 D13 -1.78054 -0.00074 0.00000 -0.06397 -0.06396 -1.84450 D14 0.33804 -0.00035 0.00000 -0.08335 -0.08335 0.25469 D15 2.41341 -0.00079 0.00000 -0.08490 -0.08484 2.32857 D16 2.40761 -0.00035 0.00000 -0.06270 -0.06275 2.34485 D17 -1.75700 0.00004 0.00000 -0.08208 -0.08214 -1.83914 D18 0.31837 -0.00040 0.00000 -0.08363 -0.08363 0.23474 D19 1.00632 -0.00043 0.00000 0.00443 0.00428 1.01060 D20 -1.77385 -0.00190 0.00000 -0.00118 -0.00128 -1.77513 D21 3.14048 -0.00026 0.00000 0.00645 0.00638 -3.13632 D22 0.36031 -0.00174 0.00000 0.00084 0.00083 0.36114 D23 -0.89776 -0.00124 0.00000 0.00774 0.00772 -0.89004 D24 2.60526 -0.00271 0.00000 0.00213 0.00216 2.60743 D25 -1.44173 0.00162 0.00000 -0.00902 -0.00888 -1.45062 D26 2.61793 0.00192 0.00000 -0.01146 -0.01139 2.60655 D27 0.57123 0.00211 0.00000 -0.01275 -0.01267 0.55856 D28 0.44239 0.00232 0.00000 -0.00362 -0.00360 0.43879 D29 -1.78112 0.00262 0.00000 -0.00607 -0.00611 -1.78723 D30 2.45536 0.00281 0.00000 -0.00735 -0.00739 2.44797 D31 2.68218 0.00157 0.00000 -0.00478 -0.00472 2.67746 D32 0.45866 0.00187 0.00000 -0.00723 -0.00723 0.45143 D33 -1.58804 0.00206 0.00000 -0.00851 -0.00851 -1.59655 D34 0.75014 0.00003 0.00000 0.04237 0.04233 0.79247 D35 -1.37603 -0.00018 0.00000 0.05706 0.05703 -1.31900 D36 2.86355 -0.00019 0.00000 0.05945 0.05941 2.92296 D37 2.93458 0.00016 0.00000 0.03573 0.03574 2.97033 D38 0.80842 -0.00005 0.00000 0.05042 0.05044 0.85886 D39 -1.23519 -0.00006 0.00000 0.05281 0.05283 -1.18237 D40 -1.17161 0.00055 0.00000 0.04201 0.04205 -1.12957 D41 2.98540 0.00034 0.00000 0.05670 0.05675 3.04215 D42 0.94179 0.00033 0.00000 0.05909 0.05913 1.00092 D43 -1.05309 0.00049 0.00000 -0.00806 -0.00790 -1.06100 D44 1.90186 0.00165 0.00000 -0.02004 -0.01993 1.88193 D45 3.08493 0.00034 0.00000 0.00300 0.00308 3.08800 D46 -0.24331 0.00150 0.00000 -0.00898 -0.00895 -0.25226 D47 0.94846 0.00070 0.00000 0.00496 0.00500 0.95346 D48 -2.37977 0.00186 0.00000 -0.00702 -0.00703 -2.38680 D49 2.67387 0.00151 0.00000 -0.01181 -0.01191 2.66196 D50 -1.53215 0.00137 0.00000 -0.01494 -0.01502 -1.54717 D51 0.64317 0.00099 0.00000 -0.01061 -0.01076 0.63241 D52 0.71775 0.00138 0.00000 -0.00395 -0.00395 0.71380 D53 2.79490 0.00124 0.00000 -0.00708 -0.00706 2.78785 D54 -1.31296 0.00086 0.00000 -0.00276 -0.00280 -1.31575 D55 -1.44551 0.00182 0.00000 -0.00557 -0.00557 -1.45108 D56 0.63165 0.00168 0.00000 -0.00870 -0.00868 0.62296 D57 2.80697 0.00130 0.00000 -0.00437 -0.00442 2.80255 D58 0.12971 -0.00047 0.00000 -0.00877 -0.00876 0.12095 D59 -2.87286 -0.00129 0.00000 -0.00015 -0.00012 -2.87298 D60 2.98510 0.00078 0.00000 -0.00502 -0.00502 2.98008 D61 -0.01747 -0.00005 0.00000 0.00361 0.00361 -0.01385 D62 2.83219 0.00132 0.00000 0.00298 0.00291 2.83509 D63 -0.29671 0.00124 0.00000 0.00341 0.00336 -0.29335 D64 0.02955 -0.00003 0.00000 -0.00286 -0.00286 0.02669 D65 -3.09935 -0.00011 0.00000 -0.00243 -0.00240 -3.10175 D66 -2.96282 -0.00104 0.00000 0.00875 0.00880 -2.95402 D67 0.16587 -0.00104 0.00000 0.00884 0.00889 0.17475 D68 -0.00105 0.00011 0.00000 -0.00302 -0.00304 -0.00409 D69 3.12763 0.00010 0.00000 -0.00293 -0.00295 3.12468 D70 0.57943 -0.00184 0.00000 0.00106 0.00101 0.58044 D71 2.81287 -0.00212 0.00000 0.00391 0.00391 2.81678 D72 -1.40673 -0.00211 0.00000 0.00388 0.00387 -1.40286 D73 -1.42247 -0.00246 0.00000 0.00338 0.00335 -1.41913 D74 0.81097 -0.00274 0.00000 0.00623 0.00624 0.81722 D75 2.87455 -0.00273 0.00000 0.00620 0.00621 2.88076 D76 2.76761 -0.00226 0.00000 0.00541 0.00534 2.77296 D77 -1.28213 -0.00254 0.00000 0.00825 0.00824 -1.27389 D78 0.78145 -0.00253 0.00000 0.00822 0.00820 0.78966 D79 0.02047 -0.00013 0.00000 0.00114 0.00116 0.02162 D80 -3.10968 -0.00013 0.00000 0.00105 0.00108 -3.10860 D81 -0.03034 0.00010 0.00000 0.00089 0.00088 -0.02946 D82 3.09996 0.00017 0.00000 0.00050 0.00047 3.10044 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.124344 0.001800 NO RMS Displacement 0.022399 0.001200 NO Predicted change in Energy= 1.982640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028252 -0.185104 0.148752 2 6 0 0.052363 0.064254 1.690815 3 6 0 2.493531 0.074085 0.704714 4 6 0 1.413809 0.052605 -0.436221 5 1 0 -0.364254 -1.192793 -0.056419 6 1 0 -0.732149 0.507076 -0.296637 7 1 0 1.662246 -0.737592 -1.132408 8 1 0 1.458425 0.992047 -0.973737 9 6 0 0.964923 -1.041039 2.124076 10 6 0 2.162777 -1.091901 1.574443 11 1 0 3.490912 0.065328 0.293046 12 1 0 -0.899618 0.026783 2.197080 13 6 0 2.253806 1.295525 1.656109 14 1 0 2.649069 1.012201 2.623334 15 1 0 2.757069 2.200309 1.341195 16 6 0 0.732726 1.475530 1.771346 17 1 0 0.436552 2.063551 2.628855 18 1 0 0.397297 2.006717 0.888632 19 6 0 2.767182 -2.422599 1.830320 20 6 0 0.673058 -2.343846 2.772417 21 8 0 1.816018 -3.124077 2.576372 22 8 0 3.809495 -2.894149 1.508955 23 8 0 -0.289102 -2.743158 3.344517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564174 0.000000 3 C 2.595316 2.632830 0.000000 4 C 1.574243 2.525461 1.570985 0.000000 5 H 1.081863 2.192388 3.217335 2.203809 0.000000 6 H 1.083031 2.182090 3.405173 2.197991 1.755735 7 H 2.191893 3.347427 2.173677 1.082039 2.339159 8 H 2.203605 3.152404 2.175154 1.083266 2.989507 9 C 2.370849 1.497383 2.365319 2.820049 2.558183 10 C 2.766854 2.409167 1.491761 2.431793 3.009281 11 H 3.531014 3.711790 1.079035 2.201442 4.070295 12 H 2.236028 1.078876 3.707135 3.505265 2.617677 13 C 3.110013 2.522615 1.566695 2.574546 3.997339 14 H 3.837336 2.917375 2.141344 3.436214 4.595997 15 H 3.856181 3.464159 2.235036 3.094541 4.817584 16 C 2.443278 1.568782 2.490419 2.713289 3.415265 17 H 3.379853 2.241585 3.448399 3.793893 4.296016 18 H 2.352148 2.129704 2.857112 2.570425 3.421980 19 C 3.955819 3.684310 2.752327 3.618765 3.857214 20 C 3.469239 2.711839 3.665502 4.072719 3.225407 21 O 4.234647 3.749686 3.767010 4.396452 3.926198 22 O 4.890539 4.785526 3.344993 4.266893 4.771288 23 O 4.101779 3.276109 4.759040 5.001017 3.738401 6 7 8 9 10 6 H 0.000000 7 H 2.825038 0.000000 8 H 2.343561 1.748819 0.000000 9 C 3.337149 3.344103 3.738105 0.000000 10 C 3.799772 2.775447 3.366329 1.318914 0.000000 11 H 4.286854 2.453695 2.567986 3.310187 2.178326 12 H 2.545064 4.270000 4.067699 2.149904 3.319245 13 C 3.653875 3.501333 2.764204 2.709196 2.390556 14 H 4.496001 4.259248 3.789058 2.702110 2.400812 15 H 4.210009 3.993571 2.916382 3.785634 3.353540 16 C 2.712990 3.767453 2.880256 2.551755 2.945423 17 H 3.513827 4.847249 3.894999 3.189429 3.748134 18 H 2.220234 3.635372 2.371491 3.337266 3.631624 19 C 5.035102 3.583000 4.608187 2.289789 1.483757 20 C 4.418309 4.336611 5.077268 1.484195 2.285118 21 O 5.285131 4.412936 5.447350 2.295208 2.292126 22 O 5.954412 4.029667 5.176273 3.450214 2.442144 23 O 4.900848 5.279480 5.971006 2.441160 3.445507 11 12 13 14 15 11 H 0.000000 12 H 4.785769 0.000000 13 C 2.213991 3.441865 0.000000 14 H 2.652454 3.707549 1.082603 0.000000 15 H 2.489032 4.339137 1.082163 1.751327 0.000000 16 C 3.432438 2.223659 1.536023 2.147773 2.192783 17 H 4.333361 2.473904 2.199662 2.449612 2.657362 18 H 3.700563 2.704471 2.131066 3.011433 2.410563 19 C 3.012770 4.424862 3.757439 3.527134 4.648723 20 C 4.460011 2.902448 4.121884 3.897421 5.200080 21 O 4.265109 4.176895 4.535573 4.219594 5.546198 22 O 3.215344 5.584004 4.471598 4.224689 5.204732 23 O 5.611379 3.059725 5.062416 4.822413 6.142501 16 17 18 19 20 16 C 0.000000 17 H 1.081115 0.000000 18 H 1.083447 1.741593 0.000000 19 C 4.397488 5.118108 5.110966 0.000000 20 C 3.948839 4.416072 4.748904 2.297629 0.000000 21 O 4.793534 5.368161 5.584468 1.397633 1.397695 22 O 5.350649 6.099976 6.003864 1.188297 3.425843 23 O 4.616960 4.913572 5.391088 3.425846 1.188487 21 22 23 21 O 0.000000 22 O 2.272927 0.000000 23 O 2.273032 4.493393 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 -1.498005 0.771689 1.394077 2 6 0 -1.109256 1.294347 -0.028014 3 6 0 -1.071490 -1.338064 -0.055990 4 6 0 -1.686331 -0.787122 1.280583 5 1 0 -0.725940 1.013631 2.112274 6 1 0 -2.421239 1.238368 1.714709 7 1 0 -1.198939 -1.277206 2.113094 8 1 0 -2.737029 -1.048775 1.312801 9 6 0 0.219570 0.635770 -0.234539 10 6 0 0.262863 -0.680832 -0.169576 11 1 0 -1.047926 -2.416841 -0.054635 12 1 0 -1.046212 2.368669 -0.104375 13 6 0 -1.847967 -0.761962 -1.288762 14 1 0 -1.145776 -0.746299 -2.112602 15 1 0 -2.699863 -1.359064 -1.586789 16 6 0 -2.234026 0.681799 -0.933969 17 1 0 -2.484263 1.281079 -1.798292 18 1 0 -3.116899 0.640884 -0.307297 19 6 0 1.672153 -1.121827 -0.024797 20 6 0 1.598347 1.172711 -0.118340 21 8 0 2.429018 0.053114 -0.018144 22 8 0 2.157219 -2.201227 0.083168 23 8 0 2.012381 2.286427 -0.091640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884761 0.8034129 0.6138069 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5863126376 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698481179 A.U. after 12 cycles Convg = 0.6431D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002971100 0.001080568 -0.001457037 2 6 0.001500807 0.000361679 0.000784843 3 6 0.002105288 0.001096012 0.002616920 4 6 -0.000682929 -0.000321225 -0.000565708 5 1 -0.000038637 0.000181201 -0.000284866 6 1 0.000075701 -0.000234979 -0.000230526 7 1 0.000052631 0.000419897 -0.000532873 8 1 -0.000544381 -0.000359756 -0.000001602 9 6 -0.001662159 -0.002758097 -0.003553420 10 6 -0.005644710 -0.002350598 -0.005182139 11 1 0.000523067 -0.002306581 0.001189871 12 1 -0.001792864 0.000348580 -0.003359591 13 6 0.001214884 -0.003066814 0.002294695 14 1 0.002773711 0.005052393 0.000276491 15 1 -0.002416480 -0.000498689 -0.005193682 16 6 -0.001426011 0.000106558 -0.001802857 17 1 0.002392904 -0.004695896 0.004118794 18 1 -0.002317229 0.004467396 0.003944315 19 6 0.002402554 0.001747133 0.003291202 20 6 0.000649338 0.001874034 0.004043158 21 8 0.000279113 0.000230236 0.000530394 22 8 -0.000190697 -0.000171444 -0.000435120 23 8 -0.000225002 -0.000201609 -0.000491260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644710 RMS 0.002261345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002760581 RMS 0.001002249 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 Eigenvalues --- 0.00503 0.00556 0.00671 0.01512 0.01518 Eigenvalues --- 0.02186 0.02353 0.02479 0.03138 0.03281 Eigenvalues --- 0.04594 0.04660 0.04720 0.04795 0.04967 Eigenvalues --- 0.05003 0.05122 0.05691 0.05835 0.06956 Eigenvalues --- 0.07761 0.07764 0.08280 0.08296 0.08995 Eigenvalues --- 0.09112 0.09381 0.09739 0.10989 0.11215 Eigenvalues --- 0.11612 0.12587 0.14302 0.15091 0.21444 Eigenvalues --- 0.22051 0.23092 0.23339 0.23891 0.24950 Eigenvalues --- 0.25589 0.26315 0.27472 0.27838 0.28736 Eigenvalues --- 0.29864 0.33815 0.35198 0.36178 0.36810 Eigenvalues --- 0.36972 0.37123 0.37377 0.37642 0.37798 Eigenvalues --- 0.37832 0.38056 0.38085 0.38309 0.38529 Eigenvalues --- 0.59488 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00386 -0.01471 0.00016 0.00037 -0.00483 R6 R7 R8 R9 R10 1 0.00000 -0.00507 -0.00711 -0.00358 0.00003 R11 R12 R13 R14 R15 1 -0.00115 -0.00142 0.00043 -0.00279 -0.00076 R16 R17 R18 R19 R20 1 -0.00117 -0.00025 0.00072 0.01723 0.00011 R21 R22 R23 R24 R25 1 -0.00007 0.00136 0.00000 0.00079 -0.00010 A1 A2 A3 A4 A5 1 0.00208 -0.02723 0.02589 -0.01053 0.00881 A6 A7 A8 A9 A10 1 0.00137 -0.00269 -0.00745 0.02859 0.01234 A11 A12 A13 A14 A15 1 -0.02191 -0.00793 0.04742 0.01028 -0.05276 A16 A17 A18 A19 A20 1 -0.01352 0.00027 0.00704 -0.01203 0.01831 A21 A22 A23 A24 A25 1 -0.01665 0.04337 -0.03320 0.00128 -0.01206 A26 A27 A28 A29 A30 1 0.03204 0.00146 0.01662 0.00025 0.00100 A31 A32 A33 A34 A35 1 0.01318 -0.01613 0.00675 0.00615 0.00556 A36 A37 A38 A39 A40 1 -0.01336 0.01347 -0.01671 0.00665 -0.01536 A41 A42 A43 A44 A45 1 0.01334 0.00178 -0.00153 0.00161 -0.00003 A46 A47 A48 A49 D1 1 -0.00189 0.00205 -0.00009 0.00107 -0.07136 D2 D3 D4 D5 D6 1 -0.08076 -0.08628 -0.09877 -0.10817 -0.11369 D7 D8 D9 D10 D11 1 -0.09765 -0.10705 -0.11257 0.12411 0.18271 D12 D13 D14 D15 D16 1 0.18550 0.16214 0.22074 0.22354 0.16149 D17 D18 D19 D20 D21 1 0.22009 0.22288 -0.02242 -0.10393 -0.02677 D22 D23 D24 D25 D26 1 -0.10828 -0.04584 -0.12734 0.07140 0.09377 D27 D28 D29 D30 D31 1 0.09634 0.07484 0.09721 0.09978 0.06608 D32 D33 D34 D35 D36 1 0.08845 0.09102 -0.12089 -0.16451 -0.17166 D37 D38 D39 D40 D41 1 -0.10032 -0.14394 -0.15109 -0.12224 -0.16587 D42 D43 D44 D45 D46 1 -0.17301 0.03774 0.16983 -0.00105 0.13103 D47 D48 D49 D50 D51 1 -0.00235 0.12973 0.09682 0.10387 0.08087 D52 D53 D54 D55 D56 1 0.06346 0.07051 0.04750 0.07581 0.08286 D57 D58 D59 D60 D61 1 0.05986 0.01347 -0.08410 0.08502 -0.01255 D62 D63 D64 D65 D66 1 0.07791 0.07173 0.00436 -0.00182 -0.11263 D67 D68 D69 D70 D71 1 -0.10846 0.01607 0.02025 -0.06674 -0.08984 D72 D73 D74 D75 D76 1 -0.08794 -0.08830 -0.11139 -0.10950 -0.09131 D77 D78 D79 D80 D81 1 -0.11440 -0.11251 -0.01318 -0.01690 0.00617 D82 1 0.01169 RFO step: Lambda0=9.953858705D-03 Lambda=-7.36157514D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.02309443 RMS(Int)= 0.00048035 Iteration 2 RMS(Cart)= 0.00054920 RMS(Int)= 0.00007316 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95586 0.00151 0.00000 -0.00167 -0.00164 2.95422 R2 2.97489 -0.00111 0.00000 0.00273 0.00277 2.97766 R3 2.04442 -0.00010 0.00000 -0.00004 -0.00004 2.04438 R4 2.04663 -0.00010 0.00000 -0.00020 -0.00020 2.04643 R5 2.82964 0.00001 0.00000 0.00002 0.00002 2.82966 R6 2.03878 -0.00001 0.00000 0.00013 0.00013 2.03891 R7 2.96457 0.00004 0.00000 0.00033 0.00030 2.96487 R8 2.96873 0.00121 0.00000 0.00070 0.00069 2.96942 R9 2.81902 0.00017 0.00000 0.00102 0.00102 2.82004 R10 2.03908 0.00005 0.00000 0.00012 0.00012 2.03920 R11 2.96063 0.00058 0.00000 -0.00144 -0.00144 2.95919 R12 2.04476 0.00005 0.00000 0.00049 0.00049 2.04524 R13 2.04708 -0.00033 0.00000 -0.00015 -0.00015 2.04693 R14 2.49239 -0.00007 0.00000 0.00029 0.00029 2.49268 R15 2.80472 -0.00003 0.00000 0.00011 0.00010 2.80482 R16 2.80389 -0.00005 0.00000 0.00036 0.00038 2.80427 R17 2.04582 -0.00006 0.00000 0.00013 0.00013 2.04596 R18 2.04499 -0.00003 0.00000 -0.00006 -0.00006 2.04494 R19 2.90266 0.00079 0.00000 -0.00220 -0.00223 2.90044 R20 2.04301 0.00006 0.00000 0.00006 0.00006 2.04308 R21 2.04742 -0.00031 0.00000 0.00009 0.00009 2.04750 R22 2.64114 0.00005 0.00000 -0.00030 -0.00031 2.64083 R23 2.24556 0.00002 0.00000 0.00000 0.00000 2.24556 R24 2.64126 0.00008 0.00000 -0.00003 -0.00005 2.64121 R25 2.24591 0.00001 0.00000 0.00000 0.00000 2.24591 A1 1.87031 0.00038 0.00000 0.00258 0.00218 1.87249 A2 1.92993 -0.00017 0.00000 0.00801 0.00810 1.93802 A3 1.91457 0.00026 0.00000 -0.00981 -0.00969 1.90488 A4 1.93336 -0.00038 0.00000 0.00277 0.00285 1.93621 A5 1.92415 -0.00002 0.00000 -0.00265 -0.00256 1.92159 A6 1.89173 -0.00006 0.00000 -0.00104 -0.00108 1.89065 A7 1.77112 0.00046 0.00000 0.00638 0.00632 1.77744 A8 1.99501 -0.00018 0.00000 -0.00079 -0.00067 1.99434 A9 1.78889 0.00067 0.00000 -0.00615 -0.00627 1.78262 A10 1.95664 0.00013 0.00000 -0.00273 -0.00275 1.95390 A11 1.96587 -0.00066 0.00000 0.00243 0.00252 1.96840 A12 1.97125 -0.00032 0.00000 0.00113 0.00111 1.97236 A13 1.83418 0.00034 0.00000 -0.01262 -0.01272 1.82146 A14 1.93702 0.00000 0.00000 -0.00242 -0.00232 1.93470 A15 1.92466 0.00019 0.00000 0.01551 0.01541 1.94007 A16 2.00538 -0.00007 0.00000 0.00227 0.00221 2.00759 A17 1.79404 -0.00058 0.00000 0.00087 0.00103 1.79507 A18 1.95999 0.00010 0.00000 -0.00308 -0.00311 1.95688 A19 1.94097 -0.00004 0.00000 0.00357 0.00308 1.94405 A20 1.91679 0.00005 0.00000 -0.00604 -0.00594 1.91085 A21 1.93164 -0.00027 0.00000 0.00543 0.00546 1.93710 A22 1.89595 0.00035 0.00000 -0.01366 -0.01353 1.88242 A23 1.89674 0.00011 0.00000 0.01109 0.01116 1.90790 A24 1.88033 -0.00019 0.00000 -0.00074 -0.00074 1.87959 A25 2.05035 -0.00011 0.00000 0.00293 0.00286 2.05322 A26 2.28430 0.00042 0.00000 -0.00477 -0.00476 2.27954 A27 1.90370 0.00006 0.00000 0.00003 0.00005 1.90375 A28 1.99785 0.00034 0.00000 -0.00310 -0.00322 1.99463 A29 2.36202 -0.00021 0.00000 -0.00022 -0.00031 2.36171 A30 1.90994 0.00003 0.00000 -0.00034 -0.00038 1.90955 A31 1.85735 0.00030 0.00000 -0.00188 -0.00187 1.85547 A32 1.98664 -0.00038 0.00000 0.00071 0.00078 1.98742 A33 1.86340 0.00034 0.00000 0.00220 0.00207 1.86547 A34 1.88495 -0.00007 0.00000 -0.00182 -0.00184 1.88310 A35 1.90201 0.00017 0.00000 -0.00023 -0.00013 1.90188 A36 1.96533 -0.00030 0.00000 0.00084 0.00082 1.96616 A37 1.89673 0.00012 0.00000 -0.00120 -0.00121 1.89552 A38 1.99457 -0.00019 0.00000 0.00152 0.00155 1.99611 A39 1.83896 0.00005 0.00000 -0.00029 -0.00031 1.83865 A40 1.97636 -0.00021 0.00000 0.00064 0.00068 1.97704 A41 1.87855 0.00037 0.00000 -0.00141 -0.00145 1.87709 A42 1.86998 -0.00008 0.00000 0.00052 0.00053 1.87051 A43 1.83896 -0.00005 0.00000 0.00031 0.00033 1.83929 A44 2.30038 0.00001 0.00000 -0.00037 -0.00038 2.30000 A45 2.14378 0.00004 0.00000 0.00006 0.00005 2.14382 A46 1.84203 -0.00008 0.00000 0.00017 0.00016 1.84220 A47 2.29748 0.00004 0.00000 -0.00024 -0.00024 2.29724 A48 2.14359 0.00005 0.00000 0.00006 0.00006 2.14365 A49 1.92967 0.00004 0.00000 -0.00014 -0.00015 1.92952 D1 -1.13178 0.00061 0.00000 0.03196 0.03195 -1.09984 D2 3.04184 0.00024 0.00000 0.03152 0.03151 3.07335 D3 0.90272 0.00028 0.00000 0.03473 0.03473 0.93745 D4 0.97702 0.00028 0.00000 0.04161 0.04159 1.01861 D5 -1.13255 -0.00009 0.00000 0.04117 0.04115 -1.09139 D6 3.01152 -0.00005 0.00000 0.04439 0.04437 3.05589 D7 3.06252 0.00026 0.00000 0.03910 0.03912 3.10164 D8 0.95296 -0.00011 0.00000 0.03866 0.03868 0.99164 D9 -1.18617 -0.00007 0.00000 0.04188 0.04191 -1.14426 D10 0.26212 -0.00058 0.00000 -0.05035 -0.05036 0.21176 D11 2.36131 -0.00013 0.00000 -0.06912 -0.06916 2.29216 D12 -1.84799 -0.00050 0.00000 -0.07047 -0.07045 -1.91844 D13 -1.84450 -0.00039 0.00000 -0.06334 -0.06332 -1.90782 D14 0.25469 0.00006 0.00000 -0.08212 -0.08212 0.17257 D15 2.32857 -0.00031 0.00000 -0.08346 -0.08341 2.24516 D16 2.34485 -0.00005 0.00000 -0.06211 -0.06215 2.28270 D17 -1.83914 0.00040 0.00000 -0.08089 -0.08094 -1.92008 D18 0.23474 0.00002 0.00000 -0.08223 -0.08224 0.15250 D19 1.01060 -0.00041 0.00000 0.00472 0.00457 1.01517 D20 -1.77513 -0.00186 0.00000 0.01145 0.01135 -1.76378 D21 -3.13632 -0.00028 0.00000 0.00632 0.00626 -3.13006 D22 0.36114 -0.00173 0.00000 0.01305 0.01303 0.37417 D23 -0.89004 -0.00117 0.00000 0.00761 0.00759 -0.88245 D24 2.60743 -0.00263 0.00000 0.01434 0.01436 2.62179 D25 -1.45062 0.00162 0.00000 -0.00686 -0.00673 -1.45735 D26 2.60655 0.00196 0.00000 -0.00791 -0.00784 2.59871 D27 0.55856 0.00213 0.00000 -0.00919 -0.00912 0.54944 D28 0.43879 0.00225 0.00000 -0.00180 -0.00178 0.43701 D29 -1.78723 0.00258 0.00000 -0.00285 -0.00289 -1.79012 D30 2.44797 0.00275 0.00000 -0.00413 -0.00417 2.44380 D31 2.67746 0.00158 0.00000 -0.00250 -0.00244 2.67501 D32 0.45143 0.00192 0.00000 -0.00354 -0.00355 0.44789 D33 -1.59655 0.00209 0.00000 -0.00483 -0.00483 -1.60138 D34 0.79247 -0.00017 0.00000 0.04244 0.04242 0.83489 D35 -1.31900 -0.00044 0.00000 0.05666 0.05664 -1.26236 D36 2.92296 -0.00046 0.00000 0.05896 0.05893 2.98189 D37 2.97033 -0.00003 0.00000 0.03553 0.03554 3.00587 D38 0.85886 -0.00029 0.00000 0.04974 0.04976 0.90862 D39 -1.18237 -0.00032 0.00000 0.05204 0.05205 -1.13032 D40 -1.12957 0.00025 0.00000 0.04110 0.04114 -1.08843 D41 3.04215 -0.00002 0.00000 0.05532 0.05535 3.09751 D42 1.00092 -0.00004 0.00000 0.05761 0.05764 1.05857 D43 -1.06100 0.00051 0.00000 -0.00803 -0.00788 -1.06887 D44 1.88193 0.00175 0.00000 -0.03502 -0.03491 1.84701 D45 3.08800 0.00030 0.00000 0.00272 0.00278 3.09079 D46 -0.25226 0.00154 0.00000 -0.02428 -0.02425 -0.27651 D47 0.95346 0.00062 0.00000 0.00464 0.00468 0.95814 D48 -2.38680 0.00185 0.00000 -0.02235 -0.02235 -2.40915 D49 2.66196 0.00160 0.00000 -0.00876 -0.00885 2.65311 D50 -1.54717 0.00150 0.00000 -0.01186 -0.01193 -1.55910 D51 0.63241 0.00110 0.00000 -0.00865 -0.00879 0.62363 D52 0.71380 0.00142 0.00000 -0.00092 -0.00092 0.71287 D53 2.78785 0.00131 0.00000 -0.00401 -0.00400 2.78385 D54 -1.31575 0.00092 0.00000 -0.00081 -0.00085 -1.31661 D55 -1.45108 0.00182 0.00000 -0.00254 -0.00255 -1.45364 D56 0.62296 0.00172 0.00000 -0.00564 -0.00563 0.61734 D57 2.80255 0.00132 0.00000 -0.00243 -0.00248 2.80007 D58 0.12095 -0.00041 0.00000 -0.00910 -0.00906 0.11189 D59 -2.87298 -0.00129 0.00000 0.01086 0.01091 -2.86207 D60 2.98008 0.00083 0.00000 -0.01556 -0.01557 2.96451 D61 -0.01385 -0.00005 0.00000 0.00441 0.00440 -0.00945 D62 2.83509 0.00130 0.00000 -0.00848 -0.00852 2.82658 D63 -0.29335 0.00122 0.00000 -0.00727 -0.00730 -0.30065 D64 0.02669 -0.00003 0.00000 -0.00274 -0.00273 0.02397 D65 -3.10175 -0.00010 0.00000 -0.00152 -0.00151 -3.10326 D66 -2.95402 -0.00111 0.00000 0.02183 0.02189 -2.93213 D67 0.17475 -0.00109 0.00000 0.02135 0.02140 0.19615 D68 -0.00409 0.00011 0.00000 -0.00444 -0.00445 -0.00854 D69 3.12468 0.00012 0.00000 -0.00492 -0.00494 3.11974 D70 0.58044 -0.00184 0.00000 -0.00151 -0.00156 0.57888 D71 2.81678 -0.00216 0.00000 0.00004 0.00004 2.81682 D72 -1.40286 -0.00214 0.00000 0.00014 0.00014 -1.40272 D73 -1.41913 -0.00244 0.00000 -0.00034 -0.00038 -1.41951 D74 0.81722 -0.00276 0.00000 0.00121 0.00122 0.81843 D75 2.88076 -0.00275 0.00000 0.00131 0.00131 2.88207 D76 2.77296 -0.00228 0.00000 0.00156 0.00150 2.77446 D77 -1.27389 -0.00260 0.00000 0.00311 0.00310 -1.27079 D78 0.78966 -0.00259 0.00000 0.00321 0.00319 0.79285 D79 0.02162 -0.00013 0.00000 0.00264 0.00266 0.02428 D80 -3.10860 -0.00014 0.00000 0.00307 0.00309 -3.10550 D81 -0.02946 0.00010 0.00000 -0.00017 -0.00018 -0.02964 D82 3.10044 0.00017 0.00000 -0.00125 -0.00127 3.09917 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.126963 0.001800 NO RMS Displacement 0.023108 0.001200 NO Predicted change in Energy= 7.176654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031526 -0.172091 0.153577 2 6 0 0.054251 0.064452 1.696502 3 6 0 2.494620 0.084309 0.710861 4 6 0 1.417657 0.027548 -0.431975 5 1 0 -0.404550 -1.163281 -0.067271 6 1 0 -0.710810 0.551668 -0.279402 7 1 0 1.663539 -0.804778 -1.078614 8 1 0 1.475545 0.932723 -1.024092 9 6 0 0.970905 -1.038937 2.125991 10 6 0 2.171772 -1.083490 1.582051 11 1 0 3.492030 0.084661 0.299008 12 1 0 -0.896117 0.020330 2.205400 13 6 0 2.248029 1.305376 1.659721 14 1 0 2.645311 1.024069 2.626786 15 1 0 2.748369 2.212045 1.345674 16 6 0 0.727542 1.479326 1.776384 17 1 0 0.429309 2.067544 2.633087 18 1 0 0.390381 2.007653 0.892557 19 6 0 2.772301 -2.419234 1.821383 20 6 0 0.675881 -2.348923 2.758361 21 8 0 1.818504 -3.128159 2.556650 22 8 0 3.813774 -2.889089 1.494856 23 8 0 -0.288833 -2.753970 3.322063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563307 0.000000 3 C 2.599561 2.631973 0.000000 4 C 1.575709 2.527974 1.571352 0.000000 5 H 1.081841 2.197435 3.250716 2.207152 0.000000 6 H 1.082924 2.174143 3.387304 2.197351 1.754949 7 H 2.189026 3.323648 2.164114 1.082296 2.329878 8 H 2.208796 3.189923 2.183663 1.083187 2.973802 9 C 2.376280 1.497392 2.363468 2.807164 2.591859 10 C 2.779516 2.411382 1.492299 2.420619 3.060076 11 H 3.535890 3.711027 1.079097 2.200142 4.107902 12 H 2.234842 1.078945 3.706054 3.508468 2.609139 13 C 3.106083 2.520696 1.565934 2.587964 4.014094 14 H 3.835755 2.915456 2.139305 3.443285 4.619967 15 H 3.851365 3.463164 2.234869 3.114941 4.830128 16 C 2.436568 1.568939 2.490779 2.731441 3.415270 17 H 3.372877 2.242819 3.448722 3.812220 4.292492 18 H 2.339953 2.129634 2.856587 2.594320 3.407053 19 C 3.961397 3.684031 2.752833 3.591577 3.903436 20 C 3.467553 2.708939 3.663425 4.046738 3.249196 21 O 4.235057 3.747693 3.766167 4.364750 3.960767 22 O 4.895654 4.785193 3.346028 4.238021 4.817978 23 O 4.095315 3.271644 4.756239 4.974108 3.745833 6 7 8 9 10 6 H 0.000000 7 H 2.848898 0.000000 8 H 2.340922 1.748491 0.000000 9 C 3.338279 3.286954 3.750350 0.000000 10 C 3.801056 2.723072 3.367763 1.319067 0.000000 11 H 4.268081 2.456079 2.556563 3.310047 2.180334 12 H 2.547725 4.244690 4.109363 2.148051 3.319476 13 C 3.617044 3.506117 2.817527 2.710030 2.391345 14 H 4.464599 4.247181 3.834789 2.703780 2.399482 15 H 4.166970 4.019359 2.978681 3.786444 3.353936 16 C 2.675007 3.774153 2.949737 2.554036 2.948151 17 H 3.475679 4.852863 3.969558 3.193853 3.750982 18 H 2.169332 3.662815 2.450837 3.337676 3.633720 19 C 5.037024 3.499400 4.584094 2.289767 1.483956 20 C 4.423161 4.252321 5.071057 1.484249 2.285326 21 O 5.289778 4.317089 5.424951 2.295373 2.292447 22 O 5.954717 3.948494 5.139908 3.450115 2.442122 23 O 4.906716 5.193945 5.966054 2.441078 3.445681 11 12 13 14 15 11 H 0.000000 12 H 4.784800 0.000000 13 C 2.211159 3.440170 0.000000 14 H 2.649146 3.704966 1.082673 0.000000 15 H 2.484815 4.338781 1.082134 1.750187 0.000000 16 C 3.430762 2.224634 1.534846 2.146691 2.192289 17 H 4.331283 2.476037 2.199110 2.449397 2.656380 18 H 3.697354 2.707045 2.128989 3.009934 2.409813 19 C 3.017470 4.422242 3.764799 3.538521 4.655707 20 C 4.461103 2.896602 4.127053 3.908074 5.205124 21 O 4.268471 4.171993 4.543700 4.234327 5.554178 22 O 3.221297 5.581456 4.480209 4.237850 5.213339 23 O 5.611739 3.051634 5.067281 4.833859 6.147521 16 17 18 19 20 16 C 0.000000 17 H 1.081149 0.000000 18 H 1.083493 1.741996 0.000000 19 C 4.402480 5.126368 5.112102 0.000000 20 C 3.952524 4.425118 4.747894 2.297356 0.000000 21 O 4.798743 5.378757 5.584381 1.397469 1.397670 22 O 5.356037 6.108877 6.005036 1.188297 3.425579 23 O 4.619842 4.923150 5.388589 3.425584 1.188485 21 22 23 21 O 0.000000 22 O 2.272809 0.000000 23 O 2.273047 4.493141 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 -1.502676 0.773029 1.391559 2 6 0 -1.114231 1.289965 -0.031752 3 6 0 -1.068377 -1.341489 -0.056859 4 6 0 -1.645911 -0.793354 1.297817 5 1 0 -0.754925 1.049777 2.122762 6 1 0 -2.446237 1.216106 1.684990 7 1 0 -1.093001 -1.255377 2.105401 8 1 0 -2.681940 -1.094620 1.393607 9 6 0 0.215034 0.634264 -0.244570 10 6 0 0.264432 -0.682515 -0.184648 11 1 0 -1.046025 -2.420354 -0.056298 12 1 0 -1.051464 2.364123 -0.111553 13 6 0 -1.858907 -0.768706 -1.281249 14 1 0 -1.164011 -0.752761 -2.111337 15 1 0 -2.710774 -1.369252 -1.572246 16 6 0 -2.245894 0.673630 -0.926761 17 1 0 -2.506832 1.270342 -1.789738 18 1 0 -3.122313 0.629937 -0.291200 19 6 0 1.675132 -1.116596 -0.030947 20 6 0 1.590869 1.177414 -0.121840 21 8 0 2.426442 0.061677 -0.019721 22 8 0 2.164372 -2.193740 0.080653 23 8 0 1.999273 2.293092 -0.090793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872804 0.8045432 0.6145340 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.6484080696 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.697775821 A.U. after 13 cycles Convg = 0.2615D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002947124 0.001317921 -0.001612800 2 6 0.001247272 0.000618843 0.000896253 3 6 0.002410432 0.000929289 0.002881758 4 6 -0.000663795 -0.000714208 -0.000641542 5 1 0.000506450 -0.000129142 0.000215440 6 1 -0.000291230 -0.000810983 -0.000608713 7 1 0.000060804 0.000931785 -0.001245827 8 1 -0.000672372 0.000144440 0.000782945 9 6 -0.001751264 -0.002876667 -0.003696332 10 6 -0.006292089 -0.002417967 -0.005587105 11 1 0.000542944 -0.002702733 0.001192137 12 1 -0.001873489 0.000597187 -0.003457451 13 6 0.001433267 -0.002814254 0.002059168 14 1 0.002737142 0.005007472 0.000275888 15 1 -0.002480437 -0.000491894 -0.005291123 16 6 -0.001187032 0.000047469 -0.001661649 17 1 0.002414600 -0.004728684 0.004150752 18 1 -0.002252597 0.004489806 0.004007521 19 6 0.002658428 0.001864464 0.003555225 20 6 0.000647987 0.001888201 0.004200590 21 8 0.000295813 0.000242654 0.000574593 22 8 -0.000213425 -0.000185966 -0.000473804 23 8 -0.000224532 -0.000207033 -0.000515922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292089 RMS 0.002351792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002754420 RMS 0.001027183 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 57 58 59 Eigenvalues --- 0.00485 0.00527 0.00648 0.01512 0.01518 Eigenvalues --- 0.02184 0.02352 0.02476 0.03137 0.03279 Eigenvalues --- 0.04591 0.04660 0.04721 0.04795 0.04964 Eigenvalues --- 0.05003 0.05126 0.05696 0.05834 0.06956 Eigenvalues --- 0.07760 0.07764 0.08280 0.08296 0.08995 Eigenvalues --- 0.09123 0.09369 0.09739 0.10948 0.11215 Eigenvalues --- 0.11615 0.12597 0.14225 0.15050 0.21424 Eigenvalues --- 0.22043 0.23090 0.23334 0.23899 0.25039 Eigenvalues --- 0.25589 0.26320 0.27472 0.27846 0.28797 Eigenvalues --- 0.29853 0.33817 0.35198 0.36150 0.36809 Eigenvalues --- 0.36973 0.37123 0.37377 0.37635 0.37798 Eigenvalues --- 0.37834 0.38056 0.38086 0.38309 0.38528 Eigenvalues --- 0.59511 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00568 -0.00966 0.00026 0.00070 0.00050 R6 R7 R8 R9 R10 1 -0.00048 -0.00248 -0.00095 -0.00274 -0.00041 R11 R12 R13 R14 R15 1 0.00556 -0.00156 0.00054 -0.00005 -0.00006 R16 R17 R18 R19 R20 1 -0.00099 -0.00063 0.00019 0.00646 -0.00003 R21 R22 R23 R24 R25 1 0.00017 0.00075 0.00001 -0.00026 0.00004 A1 A2 A3 A4 A5 1 -0.00753 -0.02765 0.03348 -0.00962 0.00847 A6 A7 A8 A9 A10 1 0.00374 -0.02354 0.00282 0.01819 0.00905 A11 A12 A13 A14 A15 1 -0.00318 -0.00446 0.04097 0.00716 -0.05051 A16 A17 A18 A19 A20 1 -0.00656 -0.00282 0.01027 -0.00898 0.01992 A21 A22 A23 A24 A25 1 -0.01801 0.04542 -0.03812 0.00204 -0.00980 A26 A27 A28 A29 A30 1 0.00721 -0.00074 0.00944 -0.00249 0.00103 A31 A32 A33 A34 A35 1 0.00732 -0.00110 -0.00951 0.00415 0.00058 A36 A37 A38 A39 A40 1 -0.00086 0.00159 -0.00273 -0.00029 -0.00257 A41 A42 A43 A44 A45 1 0.00786 -0.00304 -0.00062 0.00078 -0.00015 A46 A47 A48 A49 D1 1 0.00013 0.00005 -0.00016 0.00011 -0.11193 D2 D3 D4 D5 D6 1 -0.10902 -0.11728 -0.14513 -0.14222 -0.15048 D7 D8 D9 D10 D11 1 -0.13619 -0.13328 -0.14153 0.17240 0.23609 D12 D13 D14 D15 D16 1 0.24013 0.21689 0.28058 0.28461 0.21288 D17 D18 D19 D20 D21 1 0.27656 0.28060 -0.01274 0.00044 -0.01920 D22 D23 D24 D25 D26 1 -0.00602 -0.02027 -0.00709 0.01102 0.01525 D27 D28 D29 D30 D31 1 0.02065 -0.00775 -0.00351 0.00189 -0.00181 D32 D33 D34 D35 D36 1 0.00243 0.00783 -0.14149 -0.18969 -0.19683 D37 D38 D39 D40 D41 1 -0.11927 -0.16747 -0.17461 -0.13804 -0.18623 D42 D43 D44 D45 D46 1 -0.19337 0.02235 0.07435 -0.01169 0.04031 D47 D48 D49 D50 D51 1 -0.01876 0.03324 0.02017 0.02953 0.02050 D52 D53 D54 D55 D56 1 -0.00530 0.00406 -0.00497 -0.00119 0.00817 D57 D58 D59 D60 D61 1 -0.00086 0.03263 -0.00520 0.02422 -0.01361 D62 D63 D64 D65 D66 1 -0.00383 -0.00567 0.01014 0.00829 -0.03895 D67 D68 D69 D70 D71 1 -0.03857 0.01207 0.01246 0.01892 0.01461 D72 D73 D74 D75 D76 1 0.01450 0.01501 0.01070 0.01060 0.00995 D77 D78 D79 D80 D81 1 0.00564 0.00554 -0.00540 -0.00576 -0.00226 D82 1 -0.00062 RFO step: Lambda0=5.383482791D-03 Lambda=-9.86191421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.092 Iteration 1 RMS(Cart)= 0.02343576 RMS(Int)= 0.00045827 Iteration 2 RMS(Cart)= 0.00052055 RMS(Int)= 0.00007550 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95422 0.00159 0.00000 -0.00174 -0.00173 2.95249 R2 2.97766 -0.00106 0.00000 0.00154 0.00158 2.97923 R3 2.04438 -0.00010 0.00000 -0.00007 -0.00007 2.04431 R4 2.04643 -0.00012 0.00000 -0.00023 -0.00023 2.04620 R5 2.82966 0.00003 0.00000 -0.00094 -0.00093 2.82873 R6 2.03891 0.00000 0.00000 0.00020 0.00020 2.03911 R7 2.96487 0.00014 0.00000 -0.00005 -0.00008 2.96479 R8 2.96942 0.00124 0.00000 -0.00057 -0.00057 2.96886 R9 2.82004 0.00014 0.00000 0.00072 0.00071 2.82075 R10 2.03920 0.00005 0.00000 0.00018 0.00018 2.03938 R11 2.95919 0.00057 0.00000 -0.00236 -0.00236 2.95683 R12 2.04524 0.00004 0.00000 0.00044 0.00044 2.04569 R13 2.04693 -0.00034 0.00000 -0.00017 -0.00017 2.04676 R14 2.49268 -0.00003 0.00000 -0.00032 -0.00033 2.49235 R15 2.80482 -0.00003 0.00000 -0.00007 -0.00007 2.80475 R16 2.80427 -0.00006 0.00000 0.00026 0.00025 2.80452 R17 2.04596 -0.00005 0.00000 0.00019 0.00019 2.04615 R18 2.04494 -0.00002 0.00000 0.00004 0.00004 2.04498 R19 2.90044 0.00075 0.00000 -0.00001 -0.00004 2.90040 R20 2.04308 0.00005 0.00000 0.00007 0.00007 2.04315 R21 2.04750 -0.00038 0.00000 0.00000 0.00000 2.04750 R22 2.64083 0.00004 0.00000 -0.00011 -0.00011 2.64073 R23 2.24556 0.00002 0.00000 0.00000 0.00000 2.24555 R24 2.64121 0.00007 0.00000 0.00021 0.00021 2.64143 R25 2.24591 0.00001 0.00000 -0.00003 -0.00003 2.24588 A1 1.87249 0.00035 0.00000 0.00364 0.00319 1.87567 A2 1.93802 -0.00019 0.00000 0.00713 0.00723 1.94525 A3 1.90488 0.00029 0.00000 -0.00978 -0.00964 1.89524 A4 1.93621 -0.00039 0.00000 0.00228 0.00236 1.93858 A5 1.92159 0.00001 0.00000 -0.00215 -0.00203 1.91956 A6 1.89065 -0.00007 0.00000 -0.00135 -0.00140 1.88925 A7 1.77744 0.00037 0.00000 0.00934 0.00926 1.78670 A8 1.99434 -0.00019 0.00000 -0.00234 -0.00223 1.99212 A9 1.78262 0.00078 0.00000 -0.00359 -0.00370 1.77892 A10 1.95390 0.00018 0.00000 -0.00188 -0.00188 1.95201 A11 1.96840 -0.00074 0.00000 -0.00138 -0.00131 1.96709 A12 1.97236 -0.00031 0.00000 0.00046 0.00045 1.97281 A13 1.82146 0.00039 0.00000 -0.00988 -0.00998 1.81148 A14 1.93470 0.00002 0.00000 -0.00155 -0.00145 1.93324 A15 1.94007 0.00014 0.00000 0.01319 0.01311 1.95317 A16 2.00759 -0.00007 0.00000 0.00073 0.00071 2.00830 A17 1.79507 -0.00061 0.00000 0.00116 0.00126 1.79633 A18 1.95688 0.00012 0.00000 -0.00319 -0.00321 1.95366 A19 1.94405 -0.00004 0.00000 0.00223 0.00173 1.94578 A20 1.91085 0.00010 0.00000 -0.00550 -0.00541 1.90543 A21 1.93710 -0.00031 0.00000 0.00501 0.00508 1.94218 A22 1.88242 0.00040 0.00000 -0.01224 -0.01211 1.87032 A23 1.90790 0.00006 0.00000 0.01066 0.01075 1.91866 A24 1.87959 -0.00019 0.00000 -0.00079 -0.00080 1.87879 A25 2.05322 -0.00010 0.00000 0.00215 0.00205 2.05526 A26 2.27954 0.00046 0.00000 0.00091 0.00094 2.28048 A27 1.90375 0.00005 0.00000 0.00047 0.00046 1.90422 A28 1.99463 0.00037 0.00000 -0.00146 -0.00154 1.99309 A29 2.36171 -0.00019 0.00000 0.00077 0.00083 2.36254 A30 1.90955 0.00004 0.00000 -0.00027 -0.00027 1.90929 A31 1.85547 0.00025 0.00000 -0.00080 -0.00079 1.85469 A32 1.98742 -0.00038 0.00000 -0.00182 -0.00174 1.98568 A33 1.86547 0.00037 0.00000 0.00472 0.00456 1.87003 A34 1.88310 -0.00002 0.00000 -0.00120 -0.00123 1.88188 A35 1.90188 0.00016 0.00000 0.00067 0.00075 1.90263 A36 1.96616 -0.00033 0.00000 -0.00146 -0.00145 1.96471 A37 1.89552 0.00013 0.00000 0.00108 0.00102 1.89654 A38 1.99611 -0.00023 0.00000 -0.00102 -0.00098 1.99513 A39 1.83865 0.00011 0.00000 0.00090 0.00089 1.83954 A40 1.97704 -0.00017 0.00000 -0.00154 -0.00148 1.97556 A41 1.87709 0.00028 0.00000 -0.00048 -0.00051 1.87658 A42 1.87051 -0.00008 0.00000 0.00125 0.00125 1.87176 A43 1.83929 -0.00005 0.00000 0.00005 0.00005 1.83934 A44 2.30000 0.00001 0.00000 -0.00013 -0.00012 2.29987 A45 2.14382 0.00004 0.00000 0.00008 0.00008 2.14391 A46 1.84220 -0.00007 0.00000 -0.00028 -0.00028 1.84191 A47 2.29724 0.00004 0.00000 0.00021 0.00021 2.29746 A48 2.14365 0.00004 0.00000 0.00007 0.00007 2.14373 A49 1.92952 0.00004 0.00000 0.00008 0.00008 1.92960 D1 -1.09984 0.00046 0.00000 0.03540 0.03541 -1.06443 D2 3.07335 0.00009 0.00000 0.03280 0.03281 3.10615 D3 0.93745 0.00005 0.00000 0.03591 0.03592 0.97336 D4 1.01861 0.00009 0.00000 0.04480 0.04478 1.06339 D5 -1.09139 -0.00027 0.00000 0.04220 0.04218 -1.04922 D6 3.05589 -0.00031 0.00000 0.04531 0.04529 3.10118 D7 3.10164 0.00008 0.00000 0.04128 0.04132 -3.14023 D8 0.99164 -0.00028 0.00000 0.03869 0.03871 1.03035 D9 -1.14426 -0.00032 0.00000 0.04180 0.04182 -1.10244 D10 0.21176 -0.00032 0.00000 -0.05275 -0.05276 0.15899 D11 2.29216 0.00022 0.00000 -0.07011 -0.07015 2.22201 D12 -1.91844 -0.00015 0.00000 -0.07147 -0.07146 -1.98990 D13 -1.90782 -0.00008 0.00000 -0.06518 -0.06515 -1.97298 D14 0.17257 0.00046 0.00000 -0.08254 -0.08253 0.09004 D15 2.24516 0.00009 0.00000 -0.08390 -0.08384 2.16132 D16 2.28270 0.00025 0.00000 -0.06355 -0.06359 2.21911 D17 -1.92008 0.00078 0.00000 -0.08091 -0.08098 -2.00106 D18 0.15250 0.00041 0.00000 -0.08228 -0.08229 0.07022 D19 1.01517 -0.00040 0.00000 0.00211 0.00196 1.01713 D20 -1.76378 -0.00190 0.00000 -0.01132 -0.01142 -1.77520 D21 -3.13006 -0.00031 0.00000 0.00408 0.00403 -3.12604 D22 0.37417 -0.00181 0.00000 -0.00935 -0.00936 0.36482 D23 -0.88245 -0.00121 0.00000 0.00191 0.00191 -0.88054 D24 2.62179 -0.00271 0.00000 -0.01151 -0.01147 2.61032 D25 -1.45735 0.00174 0.00000 0.00493 0.00507 -1.45228 D26 2.59871 0.00203 0.00000 0.00689 0.00697 2.60568 D27 0.54944 0.00218 0.00000 0.00532 0.00540 0.55484 D28 0.43701 0.00230 0.00000 0.01327 0.01329 0.45029 D29 -1.79012 0.00258 0.00000 0.01523 0.01518 -1.77494 D30 2.44380 0.00273 0.00000 0.01366 0.01361 2.45741 D31 2.67501 0.00163 0.00000 0.00985 0.00992 2.68493 D32 0.44789 0.00192 0.00000 0.01181 0.01181 0.45970 D33 -1.60138 0.00206 0.00000 0.01024 0.01024 -1.59114 D34 0.83489 -0.00037 0.00000 0.04070 0.04066 0.87554 D35 -1.26236 -0.00072 0.00000 0.05396 0.05393 -1.20843 D36 2.98189 -0.00075 0.00000 0.05595 0.05591 3.03779 D37 3.00587 -0.00019 0.00000 0.03441 0.03441 3.04028 D38 0.90862 -0.00054 0.00000 0.04767 0.04768 0.95630 D39 -1.13032 -0.00057 0.00000 0.04966 0.04966 -1.08066 D40 -1.08843 0.00008 0.00000 0.03889 0.03891 -1.04952 D41 3.09751 -0.00027 0.00000 0.05214 0.05219 -3.13349 D42 1.05857 -0.00030 0.00000 0.05414 0.05416 1.11273 D43 -1.06887 0.00054 0.00000 -0.00407 -0.00391 -1.07279 D44 1.84701 0.00193 0.00000 -0.01036 -0.01026 1.83676 D45 3.09079 0.00028 0.00000 0.00442 0.00448 3.09527 D46 -0.27651 0.00166 0.00000 -0.00187 -0.00186 -0.27837 D47 0.95814 0.00060 0.00000 0.00716 0.00719 0.96533 D48 -2.40915 0.00198 0.00000 0.00086 0.00085 -2.40831 D49 2.65311 0.00160 0.00000 0.00564 0.00555 2.65865 D50 -1.55910 0.00153 0.00000 0.00258 0.00251 -1.55659 D51 0.62363 0.00112 0.00000 0.00301 0.00289 0.62652 D52 0.71287 0.00141 0.00000 0.01113 0.01114 0.72402 D53 2.78385 0.00134 0.00000 0.00807 0.00811 2.79196 D54 -1.31661 0.00093 0.00000 0.00851 0.00848 -1.30812 D55 -1.45364 0.00183 0.00000 0.01125 0.01124 -1.44240 D56 0.61734 0.00175 0.00000 0.00819 0.00821 0.62554 D57 2.80007 0.00135 0.00000 0.00863 0.00858 2.80865 D58 0.11189 -0.00037 0.00000 -0.01134 -0.01133 0.10056 D59 -2.86207 -0.00136 0.00000 -0.00685 -0.00682 -2.86889 D60 2.96451 0.00091 0.00000 -0.00064 -0.00065 2.96386 D61 -0.00945 -0.00007 0.00000 0.00385 0.00386 -0.00559 D62 2.82658 0.00135 0.00000 0.00941 0.00935 2.83593 D63 -0.30065 0.00127 0.00000 0.00950 0.00946 -0.29119 D64 0.02397 -0.00002 0.00000 -0.00341 -0.00340 0.02056 D65 -3.10326 -0.00010 0.00000 -0.00331 -0.00329 -3.10655 D66 -2.93213 -0.00123 0.00000 0.00332 0.00336 -2.92877 D67 0.19615 -0.00122 0.00000 0.00363 0.00366 0.19982 D68 -0.00854 0.00013 0.00000 -0.00288 -0.00290 -0.01144 D69 3.11974 0.00015 0.00000 -0.00257 -0.00259 3.11715 D70 0.57888 -0.00186 0.00000 -0.01659 -0.01663 0.56225 D71 2.81682 -0.00218 0.00000 -0.01825 -0.01825 2.79857 D72 -1.40272 -0.00219 0.00000 -0.01792 -0.01791 -1.42064 D73 -1.41951 -0.00242 0.00000 -0.01841 -0.01845 -1.43795 D74 0.81843 -0.00274 0.00000 -0.02007 -0.02006 0.79837 D75 2.88207 -0.00275 0.00000 -0.01974 -0.01973 2.86235 D76 2.77446 -0.00230 0.00000 -0.01643 -0.01650 2.75796 D77 -1.27079 -0.00262 0.00000 -0.01809 -0.01811 -1.28890 D78 0.79285 -0.00263 0.00000 -0.01776 -0.01778 0.77508 D79 0.02428 -0.00014 0.00000 0.00064 0.00066 0.02494 D80 -3.10550 -0.00016 0.00000 0.00037 0.00039 -3.10511 D81 -0.02964 0.00011 0.00000 0.00153 0.00152 -0.02812 D82 3.09917 0.00018 0.00000 0.00145 0.00142 3.10059 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.109556 0.001800 NO RMS Displacement 0.023405 0.001200 NO Predicted change in Energy=-1.902387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035312 -0.152322 0.149254 2 6 0 0.052401 0.060907 1.694539 3 6 0 2.493217 0.089717 0.711349 4 6 0 1.420853 0.006301 -0.433763 5 1 0 -0.447954 -1.122415 -0.093530 6 1 0 -0.685487 0.606622 -0.267560 7 1 0 1.660487 -0.862752 -1.033093 8 1 0 1.495394 0.877062 -1.073546 9 6 0 0.970641 -1.042476 2.118902 10 6 0 2.175023 -1.079749 1.582663 11 1 0 3.491375 0.096077 0.301109 12 1 0 -0.898568 0.009247 2.201825 13 6 0 2.242584 1.309951 1.658161 14 1 0 2.651552 1.034792 2.622231 15 1 0 2.733863 2.219191 1.337244 16 6 0 0.722424 1.476391 1.788958 17 1 0 0.430097 2.050217 2.657426 18 1 0 0.377152 2.016945 0.915720 19 6 0 2.780553 -2.413154 1.823265 20 6 0 0.679785 -2.353262 2.751460 21 8 0 1.827110 -3.126908 2.554198 22 8 0 3.825496 -2.877925 1.500581 23 8 0 -0.284803 -2.762701 3.312163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562391 0.000000 3 C 2.601536 2.631554 0.000000 4 C 1.576543 2.530872 1.571052 0.000000 5 H 1.081804 2.201772 3.281399 2.209570 0.000000 6 H 1.082801 2.166129 3.365949 2.196515 1.753932 7 H 2.185953 3.298342 2.154928 1.082531 2.322870 8 H 2.213127 3.226551 2.191213 1.083098 2.955493 9 C 2.384078 1.496898 2.362478 2.796199 2.629384 10 C 2.792912 2.412288 1.492677 2.411276 3.113109 11 H 3.538684 3.710718 1.079193 2.198899 4.142316 12 H 2.232569 1.079051 3.705699 3.510848 2.598532 13 C 3.099007 2.521574 1.564685 2.598247 4.027880 14 H 3.839803 2.926542 2.137687 3.451306 4.651434 15 H 3.834543 3.460649 2.232558 3.123674 4.830881 16 C 2.432180 1.568899 2.493955 2.754897 3.415749 17 H 3.370268 2.242133 3.447788 3.835967 4.290027 18 H 2.337373 2.130283 2.869443 2.636874 3.399260 19 C 3.980297 3.685154 2.753776 3.577251 3.970310 20 C 3.482380 2.709041 3.663159 4.032662 3.298597 21 O 4.254472 3.748436 3.766492 4.348558 4.025465 22 O 4.915367 4.786502 3.347350 4.224069 4.887267 23 O 4.108566 3.271571 4.755830 4.960706 3.783636 6 7 8 9 10 6 H 0.000000 7 H 2.872054 0.000000 8 H 2.340725 1.748097 0.000000 9 C 3.340282 3.231604 3.761877 0.000000 10 C 3.801274 2.674699 3.368449 1.318893 0.000000 11 H 4.246200 2.460000 2.546282 3.309800 2.181222 12 H 2.549534 4.215904 4.148761 2.146379 3.319072 13 C 3.574446 3.507467 2.864945 2.713675 2.391847 14 H 4.435093 4.236069 3.875610 2.719162 2.403969 15 H 4.107034 4.033486 3.024405 3.789250 3.354927 16 C 2.639693 3.783586 3.024997 2.552483 2.947279 17 H 3.447323 4.859957 4.053554 3.185428 3.741199 18 H 2.125644 3.706410 2.550878 3.340648 3.642343 19 C 5.050151 3.437598 4.568224 2.289528 1.484091 20 C 4.442900 4.184045 5.072561 1.484212 2.285532 21 O 5.311752 4.245329 5.413163 2.295186 2.292550 22 O 5.968028 3.894572 5.114238 3.449839 2.442179 23 O 4.932272 5.125935 5.970881 2.441144 3.445902 11 12 13 14 15 11 H 0.000000 12 H 4.784545 0.000000 13 C 2.207841 3.442998 0.000000 14 H 2.640852 3.719118 1.082774 0.000000 15 H 2.480930 4.338884 1.082155 1.749505 0.000000 16 C 3.433082 2.224992 1.534827 2.147297 2.191274 17 H 4.329240 2.477597 2.198097 2.442783 2.660596 18 H 3.710238 2.704141 2.128589 3.008271 2.402638 19 C 3.019680 4.421229 3.765393 3.541655 4.658006 20 C 4.461897 2.893915 4.129984 3.922177 5.208317 21 O 4.270108 4.170007 4.545461 4.243121 5.557333 22 O 3.224137 5.580707 4.479816 4.236225 5.215260 23 O 5.612360 3.048484 5.070493 4.849653 6.150764 16 17 18 19 20 16 C 0.000000 17 H 1.081188 0.000000 18 H 1.083492 1.742828 0.000000 19 C 4.400640 5.112939 5.121108 0.000000 20 C 3.948983 4.411555 4.749761 2.297467 0.000000 21 O 4.795444 5.363295 5.589831 1.397411 1.397783 22 O 5.354651 6.095376 6.016052 1.188295 3.425707 23 O 4.615687 4.909577 5.387591 3.425698 1.188469 21 22 23 21 O 0.000000 22 O 2.272806 0.000000 23 O 2.273177 4.493291 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 -1.527370 0.772818 1.384935 2 6 0 -1.118992 1.286571 -0.032933 3 6 0 -1.065214 -1.344345 -0.054517 4 6 0 -1.622184 -0.799064 1.309542 5 1 0 -0.816250 1.083892 2.138487 6 1 0 -2.493931 1.190103 1.638100 7 1 0 -1.016863 -1.229924 2.096828 8 1 0 -2.640280 -1.138848 1.454904 9 6 0 0.212416 0.634256 -0.239187 10 6 0 0.266277 -0.682431 -0.185236 11 1 0 -1.041401 -2.423275 -0.054197 12 1 0 -1.056218 2.360899 -0.111855 13 6 0 -1.859341 -0.777552 -1.277770 14 1 0 -1.168799 -0.772720 -2.111753 15 1 0 -2.714277 -1.378386 -1.559092 16 6 0 -2.242455 0.669201 -0.937438 17 1 0 -2.487893 1.260803 -1.808492 18 1 0 -3.127410 0.634061 -0.313280 19 6 0 1.678666 -1.112068 -0.033268 20 6 0 1.586652 1.181947 -0.119208 21 8 0 2.426036 0.068625 -0.020491 22 8 0 2.171498 -2.187828 0.075821 23 8 0 1.991540 2.298878 -0.087727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852819 0.8045044 0.6145240 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4641621642 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.697980868 A.U. after 12 cycles Convg = 0.7813D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933930 0.001690981 -0.001824863 2 6 0.001091127 0.000751132 0.000904054 3 6 0.002571073 0.000721876 0.002860302 4 6 -0.000801475 -0.001178516 -0.000634863 5 1 0.001031991 -0.000490137 0.000675580 6 1 -0.000661344 -0.001325334 -0.001041862 7 1 0.000047658 0.001333748 -0.001985081 8 1 -0.000792377 0.000676320 0.001444372 9 6 -0.001879601 -0.002857655 -0.003358238 10 6 -0.006386317 -0.002324317 -0.005518860 11 1 0.000553761 -0.002986811 0.001180458 12 1 -0.001860854 0.000892127 -0.003410899 13 6 0.001621734 -0.002520721 0.001886430 14 1 0.002624685 0.004856831 0.000219496 15 1 -0.002480257 -0.000495448 -0.005130736 16 6 -0.000999407 0.000017674 -0.001517759 17 1 0.002413538 -0.004634953 0.003937089 18 1 -0.002192827 0.004303396 0.004081156 19 6 0.002651452 0.001892211 0.003577584 20 6 0.000646610 0.001830743 0.004060452 21 8 0.000289374 0.000242742 0.000565112 22 8 -0.000217479 -0.000190038 -0.000470258 23 8 -0.000204995 -0.000205851 -0.000498668 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386317 RMS 0.002352423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002706807 RMS 0.001031206 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 28 32 36 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 Eigenvalues --- 0.00446 0.00510 0.00660 0.01512 0.01518 Eigenvalues --- 0.02184 0.02352 0.02476 0.03138 0.03278 Eigenvalues --- 0.04591 0.04659 0.04722 0.04795 0.04965 Eigenvalues --- 0.05002 0.05128 0.05697 0.05834 0.06956 Eigenvalues --- 0.07760 0.07767 0.08280 0.08297 0.08999 Eigenvalues --- 0.09128 0.09367 0.09740 0.10958 0.11217 Eigenvalues --- 0.11616 0.12601 0.14250 0.15063 0.21421 Eigenvalues --- 0.22062 0.23092 0.23381 0.23914 0.25116 Eigenvalues --- 0.25592 0.26337 0.27494 0.27869 0.28870 Eigenvalues --- 0.29870 0.33824 0.35207 0.36156 0.36809 Eigenvalues --- 0.36973 0.37123 0.37377 0.37640 0.37798 Eigenvalues --- 0.37835 0.38056 0.38086 0.38309 0.38528 Eigenvalues --- 0.59548 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00448 -0.00181 0.00015 0.00086 0.00418 R6 R7 R8 R9 R10 1 -0.00075 0.00331 0.00352 -0.00213 -0.00072 R11 R12 R13 R14 R15 1 0.00989 -0.00135 0.00052 0.00104 0.00004 R16 R17 R18 R19 R20 1 -0.00085 -0.00068 -0.00037 -0.00425 -0.00042 R21 R22 R23 R24 R25 1 0.00009 0.00049 0.00000 -0.00052 0.00012 A1 A2 A3 A4 A5 1 -0.01214 -0.02072 0.02982 -0.00656 0.00537 A6 A7 A8 A9 A10 1 0.00529 -0.03345 0.01018 0.00738 0.00429 A11 A12 A13 A14 A15 1 0.00841 0.00079 0.02798 0.00205 -0.03774 A16 A17 A18 A19 A20 1 0.00108 -0.00636 0.01166 -0.00257 0.01578 A21 A22 A23 A24 A25 1 -0.01537 0.03454 -0.03287 0.00313 -0.00405 A26 A27 A28 A29 A30 1 -0.00515 -0.00139 0.00224 0.00085 0.00093 A31 A32 A33 A34 A35 1 0.00004 0.01023 -0.01903 0.00357 -0.00472 A36 A37 A38 A39 A40 1 0.00899 -0.00648 0.00741 -0.00561 0.01033 A41 A42 A43 A44 A45 1 -0.00310 -0.00426 -0.00026 0.00053 -0.00028 A46 A47 A48 A49 D1 1 0.00084 -0.00066 -0.00017 -0.00023 -0.11786 D2 D3 D4 D5 D6 1 -0.10652 -0.11778 -0.14674 -0.13540 -0.14666 D7 D8 D9 D10 D11 1 -0.13373 -0.12239 -0.13365 0.17313 0.22416 D12 D13 D14 D15 D16 1 0.22867 0.21067 0.26171 0.26621 0.20477 D17 D18 D19 D20 D21 1 0.25580 0.26031 -0.00281 0.03902 -0.00904 D22 D23 D24 D25 D26 1 0.03279 0.00285 0.04468 -0.03719 -0.05139 D27 D28 D29 D30 D31 1 -0.04655 -0.06858 -0.08279 -0.07795 -0.05465 D32 D33 D34 D35 D36 1 -0.06885 -0.06401 -0.12855 -0.16792 -0.17366 D37 D38 D39 D40 D41 1 -0.10867 -0.14804 -0.15379 -0.12026 -0.15963 D42 D43 D44 D45 D46 1 -0.16538 0.00739 0.03278 -0.01523 0.01016 D47 D48 D49 D50 D51 1 -0.02587 -0.00048 -0.04555 -0.03529 -0.03103 D52 D53 D54 D55 D56 1 -0.05937 -0.04910 -0.04484 -0.06301 -0.05275 D57 D58 D59 D60 D61 1 -0.04849 0.04038 0.02161 0.00644 -0.01233 D62 D63 D64 D65 D66 1 -0.02848 -0.02882 0.01094 0.01060 -0.01547 D67 D68 D69 D70 D71 1 -0.01638 0.00919 0.00829 0.08023 0.09275 D72 D73 D74 D75 D76 1 0.09153 0.09243 0.10494 0.10372 0.08545 D77 D78 D79 D80 D81 1 0.09796 0.09674 -0.00201 -0.00121 -0.00495 D82 1 -0.00465 RFO step: Lambda0=5.056601998D-03 Lambda=-9.83267915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.099 Iteration 1 RMS(Cart)= 0.02326883 RMS(Int)= 0.00047693 Iteration 2 RMS(Cart)= 0.00054180 RMS(Int)= 0.00007550 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95249 0.00179 0.00000 0.00128 0.00130 2.95379 R2 2.97923 -0.00114 0.00000 -0.00195 -0.00192 2.97732 R3 2.04431 -0.00011 0.00000 0.00006 0.00006 2.04437 R4 2.04620 -0.00013 0.00000 0.00026 0.00026 2.04645 R5 2.82873 0.00004 0.00000 0.00045 0.00044 2.82917 R6 2.03911 -0.00001 0.00000 -0.00017 -0.00017 2.03895 R7 2.96479 0.00018 0.00000 0.00007 0.00004 2.96483 R8 2.96886 0.00138 0.00000 0.00001 0.00001 2.96887 R9 2.82075 0.00014 0.00000 -0.00080 -0.00080 2.81995 R10 2.03938 0.00005 0.00000 -0.00015 -0.00015 2.03923 R11 2.95683 0.00061 0.00000 0.00224 0.00224 2.95907 R12 2.04569 0.00004 0.00000 -0.00045 -0.00045 2.04524 R13 2.04676 -0.00036 0.00000 0.00016 0.00016 2.04692 R14 2.49235 0.00002 0.00000 -0.00008 -0.00009 2.49226 R15 2.80475 -0.00003 0.00000 -0.00006 -0.00007 2.80469 R16 2.80452 -0.00006 0.00000 -0.00031 -0.00030 2.80422 R17 2.04615 -0.00005 0.00000 -0.00021 -0.00021 2.04594 R18 2.04498 -0.00002 0.00000 -0.00001 -0.00001 2.04497 R19 2.90040 0.00077 0.00000 0.00085 0.00082 2.90122 R20 2.04315 0.00005 0.00000 -0.00006 -0.00006 2.04309 R21 2.04750 -0.00044 0.00000 0.00009 0.00009 2.04759 R22 2.64073 0.00003 0.00000 0.00029 0.00030 2.64102 R23 2.24555 0.00001 0.00000 0.00000 0.00000 2.24555 R24 2.64143 0.00006 0.00000 -0.00001 -0.00001 2.64142 R25 2.24588 0.00000 0.00000 0.00002 0.00002 2.24590 A1 1.87567 0.00033 0.00000 -0.00224 -0.00268 1.87299 A2 1.94525 -0.00020 0.00000 -0.00775 -0.00765 1.93761 A3 1.89524 0.00037 0.00000 0.00953 0.00966 1.90490 A4 1.93858 -0.00042 0.00000 -0.00268 -0.00260 1.93598 A5 1.91956 0.00002 0.00000 0.00209 0.00221 1.92176 A6 1.88925 -0.00007 0.00000 0.00140 0.00136 1.89061 A7 1.78670 0.00033 0.00000 -0.00796 -0.00805 1.77865 A8 1.99212 -0.00017 0.00000 0.00150 0.00162 1.99373 A9 1.77892 0.00085 0.00000 0.00440 0.00429 1.78322 A10 1.95201 0.00020 0.00000 0.00226 0.00225 1.95426 A11 1.96709 -0.00080 0.00000 0.00009 0.00017 1.96725 A12 1.97281 -0.00032 0.00000 -0.00075 -0.00076 1.97205 A13 1.81148 0.00045 0.00000 0.01136 0.01125 1.82273 A14 1.93324 0.00003 0.00000 0.00130 0.00140 1.93465 A15 1.95317 0.00012 0.00000 -0.01400 -0.01409 1.93909 A16 2.00830 -0.00006 0.00000 -0.00105 -0.00108 2.00722 A17 1.79633 -0.00069 0.00000 -0.00146 -0.00134 1.79499 A18 1.95366 0.00014 0.00000 0.00347 0.00344 1.95710 A19 1.94578 -0.00003 0.00000 -0.00139 -0.00190 1.94388 A20 1.90543 0.00012 0.00000 0.00550 0.00559 1.91102 A21 1.94218 -0.00036 0.00000 -0.00521 -0.00516 1.93702 A22 1.87032 0.00047 0.00000 0.01234 0.01246 1.88278 A23 1.91866 0.00003 0.00000 -0.01114 -0.01105 1.90761 A24 1.87879 -0.00020 0.00000 0.00085 0.00084 1.87962 A25 2.05526 -0.00013 0.00000 -0.00218 -0.00226 2.05301 A26 2.28048 0.00047 0.00000 0.00166 0.00171 2.28219 A27 1.90422 0.00003 0.00000 -0.00018 -0.00016 1.90406 A28 1.99309 0.00039 0.00000 0.00223 0.00213 1.99522 A29 2.36254 -0.00020 0.00000 0.00022 0.00023 2.36277 A30 1.90929 0.00003 0.00000 0.00036 0.00034 1.90963 A31 1.85469 0.00023 0.00000 0.00155 0.00157 1.85625 A32 1.98568 -0.00036 0.00000 0.00077 0.00084 1.98652 A33 1.87003 0.00035 0.00000 -0.00379 -0.00394 1.86609 A34 1.88188 0.00000 0.00000 0.00113 0.00111 1.88299 A35 1.90263 0.00016 0.00000 -0.00057 -0.00049 1.90214 A36 1.96471 -0.00034 0.00000 0.00092 0.00092 1.96562 A37 1.89654 0.00012 0.00000 -0.00039 -0.00042 1.89612 A38 1.99513 -0.00022 0.00000 0.00028 0.00031 1.99543 A39 1.83954 0.00012 0.00000 -0.00083 -0.00085 1.83869 A40 1.97556 -0.00013 0.00000 0.00069 0.00074 1.97629 A41 1.87658 0.00025 0.00000 0.00117 0.00114 1.87772 A42 1.87176 -0.00010 0.00000 -0.00096 -0.00096 1.87079 A43 1.83934 -0.00004 0.00000 -0.00024 -0.00024 1.83910 A44 2.29987 0.00002 0.00000 0.00027 0.00027 2.30014 A45 2.14391 0.00002 0.00000 -0.00003 -0.00003 2.14387 A46 1.84191 -0.00006 0.00000 0.00000 -0.00001 1.84191 A47 2.29746 0.00004 0.00000 0.00001 0.00002 2.29747 A48 2.14373 0.00002 0.00000 -0.00001 0.00000 2.14372 A49 1.92960 0.00005 0.00000 0.00005 0.00005 1.92965 D1 -1.06443 0.00033 0.00000 -0.03462 -0.03461 -1.09905 D2 3.10615 -0.00004 0.00000 -0.03294 -0.03293 3.07322 D3 0.97336 -0.00012 0.00000 -0.03574 -0.03573 0.93763 D4 1.06339 -0.00011 0.00000 -0.04419 -0.04420 1.01918 D5 -1.04922 -0.00047 0.00000 -0.04250 -0.04252 -1.09174 D6 3.10118 -0.00056 0.00000 -0.04530 -0.04532 3.05586 D7 -3.14023 -0.00008 0.00000 -0.04106 -0.04103 3.10192 D8 1.03035 -0.00045 0.00000 -0.03937 -0.03935 0.99100 D9 -1.10244 -0.00053 0.00000 -0.04218 -0.04215 -1.14459 D10 0.15899 -0.00009 0.00000 0.05266 0.05264 0.21164 D11 2.22201 0.00055 0.00000 0.07051 0.07047 2.29248 D12 -1.98990 0.00016 0.00000 0.07187 0.07189 -1.91801 D13 -1.97298 0.00021 0.00000 0.06534 0.06536 -1.90761 D14 0.09004 0.00085 0.00000 0.08319 0.08319 0.17323 D15 2.16132 0.00045 0.00000 0.08455 0.08461 2.24592 D16 2.21911 0.00055 0.00000 0.06393 0.06389 2.28300 D17 -2.00106 0.00119 0.00000 0.08178 0.08172 -1.91934 D18 0.07022 0.00079 0.00000 0.08314 0.08314 0.15335 D19 1.01713 -0.00043 0.00000 -0.00276 -0.00291 1.01422 D20 -1.77520 -0.00185 0.00000 0.00010 0.00000 -1.77520 D21 -3.12604 -0.00033 0.00000 -0.00471 -0.00477 -3.13081 D22 0.36482 -0.00175 0.00000 -0.00185 -0.00186 0.36296 D23 -0.88054 -0.00127 0.00000 -0.00373 -0.00374 -0.88428 D24 2.61032 -0.00269 0.00000 -0.00087 -0.00083 2.60949 D25 -1.45228 0.00177 0.00000 -0.00219 -0.00205 -1.45433 D26 2.60568 0.00202 0.00000 -0.00301 -0.00293 2.60275 D27 0.55484 0.00218 0.00000 -0.00144 -0.00136 0.55348 D28 0.45029 0.00230 0.00000 -0.00901 -0.00899 0.44130 D29 -1.77494 0.00255 0.00000 -0.00982 -0.00987 -1.78481 D30 2.45741 0.00271 0.00000 -0.00825 -0.00830 2.44910 D31 2.68493 0.00161 0.00000 -0.00644 -0.00638 2.67855 D32 0.45970 0.00186 0.00000 -0.00726 -0.00725 0.45245 D33 -1.59114 0.00202 0.00000 -0.00569 -0.00569 -1.59683 D34 0.87554 -0.00055 0.00000 -0.04182 -0.04186 0.83368 D35 -1.20843 -0.00097 0.00000 -0.05545 -0.05547 -1.26390 D36 3.03779 -0.00102 0.00000 -0.05749 -0.05753 2.98026 D37 3.04028 -0.00034 0.00000 -0.03528 -0.03528 3.00500 D38 0.95630 -0.00076 0.00000 -0.04890 -0.04889 0.90741 D39 -1.08066 -0.00080 0.00000 -0.05095 -0.05095 -1.13161 D40 -1.04952 -0.00004 0.00000 -0.04029 -0.04026 -1.08978 D41 -3.13349 -0.00046 0.00000 -0.05391 -0.05387 3.09582 D42 1.11273 -0.00051 0.00000 -0.05596 -0.05593 1.05680 D43 -1.07279 0.00058 0.00000 0.00510 0.00525 -1.06753 D44 1.83676 0.00197 0.00000 0.02284 0.02295 1.85971 D45 3.09527 0.00027 0.00000 -0.00383 -0.00376 3.09151 D46 -0.27837 0.00166 0.00000 0.01392 0.01394 -0.26443 D47 0.96533 0.00061 0.00000 -0.00652 -0.00648 0.95886 D48 -2.40831 0.00200 0.00000 0.01123 0.01122 -2.39708 D49 2.65865 0.00155 0.00000 -0.00084 -0.00094 2.65772 D50 -1.55659 0.00150 0.00000 0.00202 0.00195 -1.55464 D51 0.62652 0.00108 0.00000 0.00088 0.00074 0.62726 D52 0.72402 0.00135 0.00000 -0.00756 -0.00755 0.71646 D53 2.79196 0.00129 0.00000 -0.00470 -0.00467 2.78729 D54 -1.30812 0.00088 0.00000 -0.00584 -0.00587 -1.31400 D55 -1.44240 0.00179 0.00000 -0.00726 -0.00728 -1.44967 D56 0.62554 0.00173 0.00000 -0.00440 -0.00439 0.62116 D57 2.80865 0.00132 0.00000 -0.00554 -0.00559 2.80305 D58 0.10056 -0.00034 0.00000 0.01084 0.01085 0.11140 D59 -2.86889 -0.00132 0.00000 -0.00224 -0.00220 -2.87109 D60 2.96386 0.00089 0.00000 0.00902 0.00901 2.97286 D61 -0.00559 -0.00009 0.00000 -0.00405 -0.00405 -0.00964 D62 2.83593 0.00129 0.00000 -0.00005 -0.00011 2.83582 D63 -0.29119 0.00121 0.00000 -0.00062 -0.00066 -0.29185 D64 0.02056 0.00000 0.00000 0.00298 0.00298 0.02354 D65 -3.10655 -0.00009 0.00000 0.00240 0.00242 -3.10413 D66 -2.92877 -0.00123 0.00000 -0.01369 -0.01364 -2.94241 D67 0.19982 -0.00122 0.00000 -0.01351 -0.01347 0.18635 D68 -0.01144 0.00015 0.00000 0.00364 0.00362 -0.00782 D69 3.11715 0.00016 0.00000 0.00382 0.00380 3.12095 D70 0.56225 -0.00181 0.00000 0.01251 0.01246 0.57471 D71 2.79857 -0.00211 0.00000 0.01309 0.01309 2.81167 D72 -1.42064 -0.00214 0.00000 0.01308 0.01308 -1.40755 D73 -1.43795 -0.00234 0.00000 0.01296 0.01292 -1.42504 D74 0.79837 -0.00264 0.00000 0.01354 0.01355 0.81192 D75 2.86235 -0.00267 0.00000 0.01352 0.01354 2.87588 D76 2.75796 -0.00223 0.00000 0.01134 0.01127 2.76923 D77 -1.28890 -0.00253 0.00000 0.01192 0.01190 -1.27700 D78 0.77508 -0.00256 0.00000 0.01191 0.01189 0.78697 D79 0.02494 -0.00015 0.00000 -0.00168 -0.00166 0.02327 D80 -3.10511 -0.00015 0.00000 -0.00184 -0.00182 -3.10693 D81 -0.02812 0.00010 0.00000 -0.00060 -0.00061 -0.02874 D82 3.10059 0.00017 0.00000 -0.00009 -0.00012 3.10047 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.117973 0.001800 NO RMS Displacement 0.023277 0.001200 NO Predicted change in Energy=-2.705807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032317 -0.169040 0.149766 2 6 0 0.052779 0.062663 1.693231 3 6 0 2.493530 0.082181 0.708231 4 6 0 1.417077 0.030205 -0.434912 5 1 0 -0.406388 -1.159200 -0.073887 6 1 0 -0.710727 0.556636 -0.281401 7 1 0 1.661898 -0.800323 -1.084253 8 1 0 1.476393 0.937272 -1.023979 9 6 0 0.968265 -1.041839 2.121445 10 6 0 2.169141 -1.086157 1.578043 11 1 0 3.491084 0.081423 0.296689 12 1 0 -0.898306 0.018307 2.200805 13 6 0 2.248277 1.302360 1.658476 14 1 0 2.648164 1.021583 2.624611 15 1 0 2.747387 2.209225 1.342978 16 6 0 0.727665 1.476424 1.778763 17 1 0 0.431946 2.059820 2.639634 18 1 0 0.388588 2.009826 0.898669 19 6 0 2.773954 -2.418326 1.826192 20 6 0 0.676820 -2.348424 2.762281 21 8 0 1.821746 -3.125664 2.565226 22 8 0 3.817379 -2.886719 1.503834 23 8 0 -0.286467 -2.752481 3.329115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563078 0.000000 3 C 2.599019 2.632085 0.000000 4 C 1.575529 2.528113 1.571060 0.000000 5 H 1.081835 2.196928 3.249963 2.206819 0.000000 6 H 1.082936 2.173965 3.386996 2.197327 1.754929 7 H 2.188992 3.323918 2.164122 1.082293 2.329687 8 H 2.208576 3.189804 2.183186 1.083184 2.973673 9 C 2.377069 1.497132 2.363689 2.808144 2.592861 10 C 2.779837 2.410818 1.492252 2.421539 3.060646 11 H 3.535347 3.711148 1.079111 2.199857 4.106917 12 H 2.234233 1.078963 3.706266 3.508297 2.608204 13 C 3.105211 2.521561 1.565871 2.586802 4.013428 14 H 3.837632 2.919421 2.139837 3.443702 4.622553 15 H 3.847942 3.462849 2.234203 3.111069 4.827017 16 C 2.436956 1.568919 2.491632 2.732617 3.415392 17 H 3.373840 2.242338 3.448406 3.813483 4.292795 18 H 2.342109 2.129681 2.860571 2.599063 3.408897 19 C 3.967978 3.684803 2.753363 3.598473 3.912835 20 C 3.475317 2.710283 3.664342 4.053135 3.260590 21 O 4.244246 3.749006 3.766961 4.373110 3.974479 22 O 4.903004 4.786120 3.346630 4.246015 4.828431 23 O 4.104512 3.273566 4.757386 4.981296 3.759435 6 7 8 9 10 6 H 0.000000 7 H 2.848729 0.000000 8 H 2.340897 1.748509 0.000000 9 C 3.338833 3.288762 3.750835 0.000000 10 C 3.801307 2.725218 3.368187 1.318845 0.000000 11 H 4.267931 2.455688 2.556487 3.309995 2.180056 12 H 2.546828 4.244574 4.108883 2.148091 3.319172 13 C 3.615928 3.505379 2.815077 2.710727 2.391181 14 H 4.465784 4.248263 3.833062 2.707941 2.401528 15 H 4.162717 4.015859 2.972503 3.786912 3.353978 16 C 2.675679 3.775345 2.950702 2.552835 2.947026 17 H 3.478176 4.853920 3.971529 3.190053 3.747265 18 H 2.170903 3.667457 2.455660 3.338242 3.635523 19 C 5.043347 3.510739 4.589899 2.289630 1.483931 20 C 4.430425 4.261787 5.076503 1.484176 2.285336 21 O 5.298682 4.330295 5.432229 2.295147 2.292336 22 O 5.962173 3.961988 5.147132 3.449998 2.442176 23 O 4.915900 5.204312 5.972552 2.441130 3.445707 11 12 13 14 15 11 H 0.000000 12 H 4.785017 0.000000 13 C 2.211271 3.441497 0.000000 14 H 2.648327 3.709936 1.082664 0.000000 15 H 2.485024 4.339018 1.082153 1.750121 0.000000 16 C 3.432063 2.224412 1.535262 2.147244 2.192301 17 H 4.331486 2.475866 2.198972 2.447403 2.657990 18 H 3.702243 2.705143 2.129849 3.010180 2.408549 19 C 3.017018 4.423009 3.761379 3.533592 4.652787 20 C 4.461321 2.897878 4.125057 3.906674 5.203253 21 O 4.268297 4.173253 4.539992 4.229202 5.550833 22 O 3.220798 5.582351 4.475979 4.230607 5.209550 23 O 5.612175 3.053637 5.065343 4.832385 6.145530 16 17 18 19 20 16 C 0.000000 17 H 1.081157 0.000000 18 H 1.083538 1.742222 0.000000 19 C 4.399844 5.118640 5.114567 0.000000 20 C 3.949603 4.416743 4.748734 2.297634 0.000000 21 O 4.795284 5.369015 5.586109 1.397569 1.397779 22 O 5.353405 6.100775 6.008244 1.188294 3.425867 23 O 4.616892 4.914238 5.389094 3.425874 1.188479 21 22 23 21 O 0.000000 22 O 2.272928 0.000000 23 O 2.273181 4.493465 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 -1.512331 0.772560 1.389441 2 6 0 -1.114197 1.290206 -0.030680 3 6 0 -1.068289 -1.341357 -0.055925 4 6 0 -1.654890 -0.793642 1.294681 5 1 0 -0.769333 1.049037 2.125566 6 1 0 -2.457707 1.215760 1.676822 7 1 0 -1.107848 -1.255843 2.106146 8 1 0 -2.691616 -1.094806 1.382937 9 6 0 0.215965 0.634757 -0.236740 10 6 0 0.264814 -0.681833 -0.177082 11 1 0 -1.045058 -2.420218 -0.055032 12 1 0 -1.051302 2.364492 -0.108892 13 6 0 -1.852709 -0.769158 -1.284430 14 1 0 -1.155207 -0.756230 -2.112371 15 1 0 -2.704636 -1.368953 -1.576869 16 6 0 -2.239336 0.674827 -0.934493 17 1 0 -2.490613 1.270930 -1.800762 18 1 0 -3.121545 0.634528 -0.306688 19 6 0 1.675769 -1.116838 -0.028671 20 6 0 1.592305 1.177506 -0.118896 21 8 0 2.427626 0.061221 -0.019231 22 8 0 2.164968 -2.194299 0.079986 23 8 0 2.001438 2.292970 -0.090017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869255 0.8039242 0.6141424 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5217197821 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698254358 A.U. after 12 cycles Convg = 0.9138D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002898083 0.001274874 -0.001631686 2 6 0.001223342 0.000595490 0.000845900 3 6 0.002282206 0.000876703 0.002776944 4 6 -0.000651502 -0.000720318 -0.000643632 5 1 0.000494983 -0.000127661 0.000206363 6 1 -0.000273453 -0.000798026 -0.000612360 7 1 0.000045713 0.000927329 -0.001229254 8 1 -0.000668326 0.000148979 0.000771946 9 6 -0.001837576 -0.002768170 -0.003400451 10 6 -0.005944633 -0.002322617 -0.005399256 11 1 0.000546540 -0.002657669 0.001218195 12 1 -0.001836810 0.000601396 -0.003399617 13 6 0.001402497 -0.002757992 0.002010683 14 1 0.002711827 0.004914105 0.000261223 15 1 -0.002484798 -0.000473632 -0.005230392 16 6 -0.001163785 0.000055881 -0.001682054 17 1 0.002396741 -0.004696224 0.004063586 18 1 -0.002189115 0.004428571 0.004018871 19 6 0.002509520 0.001820396 0.003445294 20 6 0.000667583 0.001832690 0.003999210 21 8 0.000283275 0.000238553 0.000543444 22 8 -0.000213935 -0.000186379 -0.000445681 23 8 -0.000198379 -0.000206280 -0.000487274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944633 RMS 0.002290692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002720540 RMS 0.001010824 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 57 58 59 60 61 Eigenvalues --- 0.00445 0.00539 0.00650 0.01512 0.01518 Eigenvalues --- 0.02181 0.02352 0.02477 0.03138 0.03280 Eigenvalues --- 0.04590 0.04660 0.04722 0.04795 0.04963 Eigenvalues --- 0.05003 0.05129 0.05698 0.05835 0.06956 Eigenvalues --- 0.07759 0.07765 0.08280 0.08297 0.08996 Eigenvalues --- 0.09126 0.09365 0.09740 0.10974 0.11221 Eigenvalues --- 0.11616 0.12601 0.14282 0.15079 0.21432 Eigenvalues --- 0.22057 0.23092 0.23353 0.23897 0.25042 Eigenvalues --- 0.25591 0.26325 0.27475 0.27822 0.28805 Eigenvalues --- 0.29867 0.33814 0.35205 0.36168 0.36809 Eigenvalues --- 0.36973 0.37123 0.37377 0.37642 0.37798 Eigenvalues --- 0.37834 0.38056 0.38086 0.38309 0.38528 Eigenvalues --- 0.59518 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00445 -0.00204 0.00017 0.00092 0.00358 R6 R7 R8 R9 R10 1 -0.00070 0.00227 0.00242 -0.00246 -0.00066 R11 R12 R13 R14 R15 1 0.00898 -0.00141 0.00057 0.00062 0.00003 R16 R17 R18 R19 R20 1 -0.00088 -0.00067 -0.00029 -0.00289 -0.00037 R21 R22 R23 R24 R25 1 0.00019 0.00064 0.00000 -0.00042 0.00011 A1 A2 A3 A4 A5 1 -0.01414 -0.02116 0.03099 -0.00625 0.00629 A6 A7 A8 A9 A10 1 0.00501 -0.03321 0.00988 0.00810 0.00488 A11 A12 A13 A14 A15 1 0.00805 -0.00007 0.02950 0.00332 -0.04087 A16 A17 A18 A19 A20 1 -0.00027 -0.00444 0.01122 -0.00676 0.01725 A21 A22 A23 A24 A25 1 -0.01557 0.03725 -0.03362 0.00335 -0.00544 A26 A27 A28 A29 A30 1 -0.00343 -0.00123 0.00263 0.00046 0.00099 A31 A32 A33 A34 A35 1 0.00134 0.00878 -0.01843 0.00349 -0.00339 A36 A37 A38 A39 A40 1 0.00752 -0.00617 0.00639 -0.00502 0.00916 A41 A42 A43 A44 A45 1 -0.00164 -0.00414 -0.00039 0.00058 -0.00020 A46 A47 A48 A49 D1 1 0.00066 -0.00058 -0.00007 -0.00019 -0.11840 D2 D3 D4 D5 D6 1 -0.10779 -0.11846 -0.14781 -0.13720 -0.14787 D7 D8 D9 D10 D11 1 -0.13492 -0.12431 -0.13498 0.17481 0.22802 D12 D13 D14 D15 D16 1 0.23349 0.21355 0.26676 0.27222 0.20721 D17 D18 D19 D20 D21 1 0.26042 0.26588 -0.00492 0.03467 -0.01101 D22 D23 D24 D25 D26 1 0.02857 -0.00006 0.03953 -0.02996 -0.04207 D27 D28 D29 D30 D31 1 -0.03720 -0.06085 -0.07296 -0.06809 -0.04713 D32 D33 D34 D35 D36 1 -0.05925 -0.05438 -0.13163 -0.17265 -0.17922 D37 D38 D39 D40 D41 1 -0.11124 -0.15226 -0.15883 -0.12444 -0.16546 D42 D43 D44 D45 D46 1 -0.17203 0.00984 0.03778 -0.01502 0.01292 D47 D48 D49 D50 D51 1 -0.02569 0.00225 -0.03590 -0.02565 -0.02385 D52 D53 D54 D55 D56 1 -0.05125 -0.04099 -0.03919 -0.05423 -0.04397 D57 D58 D59 D60 D61 1 -0.04218 0.03989 0.01928 0.00817 -0.01244 D62 D63 D64 D65 D66 1 -0.02677 -0.02709 0.01087 0.01056 -0.01770 D67 D68 D69 D70 D71 1 -0.01851 0.00943 0.00862 0.07174 0.08225 D72 D73 D74 D75 D76 1 0.08146 0.08138 0.09189 0.09110 0.07452 D77 D78 D79 D80 D81 1 0.08504 0.08424 -0.00229 -0.00158 -0.00473 D82 1 -0.00446 RFO step: Lambda0=5.497721144D-03 Lambda=-9.47723414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.02309196 RMS(Int)= 0.00048608 Iteration 2 RMS(Cart)= 0.00055201 RMS(Int)= 0.00007538 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95379 0.00163 0.00000 0.00127 0.00130 2.95509 R2 2.97732 -0.00106 0.00000 -0.00244 -0.00240 2.97492 R3 2.04437 -0.00010 0.00000 0.00006 0.00006 2.04444 R4 2.04645 -0.00012 0.00000 0.00025 0.00025 2.04670 R5 2.82917 0.00002 0.00000 0.00000 0.00000 2.82916 R6 2.03895 0.00000 0.00000 -0.00014 -0.00014 2.03881 R7 2.96483 0.00015 0.00000 -0.00040 -0.00043 2.96440 R8 2.96887 0.00125 0.00000 -0.00046 -0.00046 2.96841 R9 2.81995 0.00012 0.00000 -0.00089 -0.00090 2.81905 R10 2.03923 0.00004 0.00000 -0.00012 -0.00012 2.03911 R11 2.95907 0.00053 0.00000 0.00171 0.00171 2.96077 R12 2.04524 0.00004 0.00000 -0.00047 -0.00047 2.04477 R13 2.04692 -0.00033 0.00000 0.00017 0.00017 2.04709 R14 2.49226 0.00003 0.00000 -0.00019 -0.00020 2.49205 R15 2.80469 -0.00003 0.00000 -0.00010 -0.00011 2.80458 R16 2.80422 -0.00006 0.00000 -0.00031 -0.00031 2.80391 R17 2.04594 -0.00004 0.00000 -0.00020 -0.00020 2.04574 R18 2.04497 -0.00002 0.00000 0.00005 0.00005 2.04502 R19 2.90122 0.00072 0.00000 0.00171 0.00168 2.90291 R20 2.04309 0.00005 0.00000 -0.00003 -0.00003 2.04306 R21 2.04759 -0.00040 0.00000 0.00014 0.00014 2.04773 R22 2.64102 0.00002 0.00000 0.00031 0.00031 2.64133 R23 2.24555 0.00001 0.00000 0.00000 0.00000 2.24555 R24 2.64142 0.00005 0.00000 0.00001 0.00001 2.64143 R25 2.24590 0.00000 0.00000 0.00001 0.00001 2.24591 A1 1.87299 0.00033 0.00000 -0.00246 -0.00289 1.87010 A2 1.93761 -0.00018 0.00000 -0.00798 -0.00789 1.92971 A3 1.90490 0.00030 0.00000 0.00974 0.00987 1.91477 A4 1.93598 -0.00038 0.00000 -0.00266 -0.00259 1.93339 A5 1.92176 0.00000 0.00000 0.00240 0.00251 1.92427 A6 1.89061 -0.00007 0.00000 0.00122 0.00118 1.89179 A7 1.77865 0.00038 0.00000 -0.00696 -0.00704 1.77161 A8 1.99373 -0.00019 0.00000 0.00093 0.00106 1.99479 A9 1.78322 0.00076 0.00000 0.00495 0.00483 1.78805 A10 1.95426 0.00017 0.00000 0.00261 0.00260 1.95687 A11 1.96725 -0.00075 0.00000 -0.00069 -0.00061 1.96665 A12 1.97205 -0.00029 0.00000 -0.00120 -0.00121 1.97084 A13 1.82273 0.00039 0.00000 0.01230 0.01220 1.83492 A14 1.93465 0.00003 0.00000 0.00184 0.00194 1.93659 A15 1.93909 0.00014 0.00000 -0.01513 -0.01523 1.92386 A16 2.00722 -0.00007 0.00000 -0.00181 -0.00186 2.00536 A17 1.79499 -0.00061 0.00000 -0.00086 -0.00072 1.79427 A18 1.95710 0.00011 0.00000 0.00323 0.00320 1.96030 A19 1.94388 -0.00003 0.00000 -0.00271 -0.00322 1.94065 A20 1.91102 0.00008 0.00000 0.00590 0.00600 1.91702 A21 1.93702 -0.00032 0.00000 -0.00527 -0.00523 1.93179 A22 1.88278 0.00040 0.00000 0.01324 0.01338 1.89616 A23 1.90761 0.00006 0.00000 -0.01129 -0.01121 1.89639 A24 1.87962 -0.00018 0.00000 0.00080 0.00079 1.88042 A25 2.05301 -0.00011 0.00000 -0.00278 -0.00286 2.05015 A26 2.28219 0.00047 0.00000 0.00301 0.00305 2.28524 A27 1.90406 0.00002 0.00000 -0.00008 -0.00005 1.90400 A28 1.99522 0.00036 0.00000 0.00264 0.00253 1.99775 A29 2.36277 -0.00019 0.00000 0.00007 0.00005 2.36282 A30 1.90963 0.00003 0.00000 0.00033 0.00030 1.90993 A31 1.85625 0.00022 0.00000 0.00233 0.00234 1.85860 A32 1.98652 -0.00036 0.00000 -0.00026 -0.00019 1.98633 A33 1.86609 0.00038 0.00000 -0.00314 -0.00327 1.86282 A34 1.88299 0.00000 0.00000 0.00115 0.00113 1.88412 A35 1.90214 0.00016 0.00000 0.00018 0.00027 1.90241 A36 1.96562 -0.00035 0.00000 -0.00010 -0.00011 1.96551 A37 1.89612 0.00013 0.00000 0.00021 0.00020 1.89632 A38 1.99543 -0.00023 0.00000 -0.00059 -0.00056 1.99487 A39 1.83869 0.00013 0.00000 -0.00036 -0.00038 1.83831 A40 1.97629 -0.00016 0.00000 -0.00039 -0.00035 1.97594 A41 1.87772 0.00025 0.00000 0.00209 0.00205 1.87977 A42 1.87079 -0.00008 0.00000 -0.00079 -0.00079 1.87000 A43 1.83910 -0.00004 0.00000 -0.00027 -0.00026 1.83883 A44 2.30014 0.00002 0.00000 0.00031 0.00031 2.30045 A45 2.14387 0.00002 0.00000 -0.00004 -0.00004 2.14383 A46 1.84191 -0.00005 0.00000 -0.00009 -0.00010 1.84180 A47 2.29747 0.00004 0.00000 0.00012 0.00012 2.29760 A48 2.14372 0.00001 0.00000 -0.00002 -0.00001 2.14371 A49 1.92965 0.00005 0.00000 0.00009 0.00009 1.92974 D1 -1.09905 0.00045 0.00000 -0.03364 -0.03364 -1.13268 D2 3.07322 0.00009 0.00000 -0.03275 -0.03275 3.04046 D3 0.93763 0.00004 0.00000 -0.03510 -0.03509 0.90254 D4 1.01918 0.00010 0.00000 -0.04327 -0.04329 0.97589 D5 -1.09174 -0.00027 0.00000 -0.04239 -0.04241 -1.13415 D6 3.05586 -0.00032 0.00000 -0.04473 -0.04475 3.01111 D7 3.10192 0.00009 0.00000 -0.04047 -0.04045 3.06147 D8 0.99100 -0.00027 0.00000 -0.03959 -0.03957 0.95143 D9 -1.14459 -0.00032 0.00000 -0.04194 -0.04191 -1.18649 D10 0.21164 -0.00032 0.00000 0.05188 0.05185 0.26349 D11 2.29248 0.00022 0.00000 0.07044 0.07040 2.36288 D12 -1.91801 -0.00015 0.00000 0.07192 0.07193 -1.84608 D13 -1.90761 -0.00008 0.00000 0.06484 0.06486 -1.84276 D14 0.17323 0.00045 0.00000 0.08340 0.08340 0.25664 D15 2.24592 0.00009 0.00000 0.08488 0.08494 2.33086 D16 2.28300 0.00024 0.00000 0.06346 0.06341 2.34641 D17 -1.91934 0.00078 0.00000 0.08202 0.08196 -1.83738 D18 0.15335 0.00041 0.00000 0.08350 0.08350 0.23685 D19 1.01422 -0.00040 0.00000 -0.00384 -0.00399 1.01024 D20 -1.77520 -0.00183 0.00000 -0.00425 -0.00435 -1.77955 D21 -3.13081 -0.00030 0.00000 -0.00566 -0.00572 -3.13653 D22 0.36296 -0.00173 0.00000 -0.00608 -0.00609 0.35687 D23 -0.88428 -0.00120 0.00000 -0.00566 -0.00568 -0.88996 D24 2.60949 -0.00263 0.00000 -0.00608 -0.00604 2.60344 D25 -1.45433 0.00173 0.00000 0.00199 0.00213 -1.45220 D26 2.60275 0.00201 0.00000 0.00280 0.00287 2.60563 D27 0.55348 0.00215 0.00000 0.00432 0.00440 0.55787 D28 0.44130 0.00228 0.00000 -0.00369 -0.00367 0.43763 D29 -1.78481 0.00256 0.00000 -0.00288 -0.00293 -1.78774 D30 2.44910 0.00270 0.00000 -0.00136 -0.00141 2.44770 D31 2.67855 0.00162 0.00000 -0.00170 -0.00164 2.67692 D32 0.45245 0.00190 0.00000 -0.00090 -0.00089 0.45155 D33 -1.59683 0.00204 0.00000 0.00063 0.00063 -1.59620 D34 0.83368 -0.00036 0.00000 -0.04247 -0.04250 0.79119 D35 -1.26390 -0.00071 0.00000 -0.05657 -0.05660 -1.32050 D36 2.98026 -0.00074 0.00000 -0.05880 -0.05883 2.92143 D37 3.00500 -0.00019 0.00000 -0.03576 -0.03575 2.96925 D38 0.90741 -0.00053 0.00000 -0.04987 -0.04985 0.85756 D39 -1.13161 -0.00057 0.00000 -0.05209 -0.05209 -1.18369 D40 -1.08978 0.00008 0.00000 -0.04140 -0.04136 -1.13114 D41 3.09582 -0.00026 0.00000 -0.05551 -0.05546 3.04036 D42 1.05680 -0.00029 0.00000 -0.05773 -0.05770 0.99910 D43 -1.06753 0.00055 0.00000 0.00655 0.00671 -1.06083 D44 1.85971 0.00186 0.00000 0.02735 0.02747 1.88718 D45 3.09151 0.00028 0.00000 -0.00339 -0.00332 3.08819 D46 -0.26443 0.00159 0.00000 0.01742 0.01744 -0.24698 D47 0.95886 0.00060 0.00000 -0.00577 -0.00573 0.95313 D48 -2.39708 0.00192 0.00000 0.01503 0.01503 -2.38205 D49 2.65772 0.00158 0.00000 0.00505 0.00495 2.66267 D50 -1.55464 0.00152 0.00000 0.00788 0.00780 -1.54684 D51 0.62726 0.00111 0.00000 0.00522 0.00508 0.63234 D52 0.71646 0.00139 0.00000 -0.00260 -0.00260 0.71387 D53 2.78729 0.00132 0.00000 0.00023 0.00025 2.78754 D54 -1.31400 0.00091 0.00000 -0.00243 -0.00247 -1.31647 D55 -1.44967 0.00181 0.00000 -0.00162 -0.00164 -1.45131 D56 0.62116 0.00175 0.00000 0.00120 0.00121 0.62237 D57 2.80305 0.00133 0.00000 -0.00146 -0.00151 2.80154 D58 0.11140 -0.00037 0.00000 0.01009 0.01011 0.12151 D59 -2.87109 -0.00131 0.00000 -0.00524 -0.00520 -2.87630 D60 2.97286 0.00086 0.00000 0.01117 0.01115 2.98402 D61 -0.00964 -0.00007 0.00000 -0.00416 -0.00416 -0.01379 D62 2.83582 0.00129 0.00000 0.00277 0.00272 2.83853 D63 -0.29185 0.00121 0.00000 0.00203 0.00199 -0.28987 D64 0.02354 -0.00001 0.00000 0.00288 0.00288 0.02642 D65 -3.10413 -0.00010 0.00000 0.00213 0.00215 -3.10198 D66 -2.94241 -0.00117 0.00000 -0.01639 -0.01633 -2.95875 D67 0.18635 -0.00116 0.00000 -0.01610 -0.01605 0.17030 D68 -0.00782 0.00013 0.00000 0.00391 0.00389 -0.00392 D69 3.12095 0.00014 0.00000 0.00420 0.00418 3.12512 D70 0.57471 -0.00184 0.00000 0.00705 0.00700 0.58171 D71 2.81167 -0.00216 0.00000 0.00614 0.00615 2.81781 D72 -1.40755 -0.00219 0.00000 0.00631 0.00631 -1.40124 D73 -1.42504 -0.00238 0.00000 0.00587 0.00583 -1.41921 D74 0.81192 -0.00269 0.00000 0.00496 0.00497 0.81689 D75 2.87588 -0.00272 0.00000 0.00513 0.00514 2.88102 D76 2.76923 -0.00226 0.00000 0.00436 0.00430 2.77353 D77 -1.27700 -0.00258 0.00000 0.00345 0.00344 -1.27356 D78 0.78697 -0.00261 0.00000 0.00362 0.00360 0.79057 D79 0.02327 -0.00014 0.00000 -0.00201 -0.00200 0.02128 D80 -3.10693 -0.00015 0.00000 -0.00228 -0.00225 -3.10918 D81 -0.02874 0.00010 0.00000 -0.00033 -0.00034 -0.02908 D82 3.10047 0.00018 0.00000 0.00034 0.00031 3.10078 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.126026 0.001800 NO RMS Displacement 0.023095 0.001200 NO Predicted change in Energy=-2.864307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028509 -0.184217 0.148048 2 6 0 0.052522 0.063388 1.689960 3 6 0 2.493043 0.073212 0.703980 4 6 0 1.413399 0.054707 -0.436849 5 1 0 -0.364037 -1.191910 -0.057904 6 1 0 -0.732888 0.508056 -0.296526 7 1 0 1.661633 -0.733633 -1.135221 8 1 0 1.458263 0.995677 -0.971684 9 6 0 0.964357 -1.042449 2.122486 10 6 0 2.161870 -1.093533 1.572557 11 1 0 3.490244 0.064202 0.291847 12 1 0 -0.899556 0.026312 2.196102 13 6 0 2.253926 1.294070 1.656405 14 1 0 2.648802 1.011040 2.623827 15 1 0 2.757963 2.198640 1.342065 16 6 0 0.732698 1.474655 1.770509 17 1 0 0.436528 2.062954 2.627864 18 1 0 0.396730 2.005361 0.887508 19 6 0 2.767630 -2.423036 1.831486 20 6 0 0.673637 -2.343670 2.774342 21 8 0 1.817162 -3.123539 2.579526 22 8 0 3.810391 -2.894342 1.511232 23 8 0 -0.287922 -2.742193 3.347998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563767 0.000000 3 C 2.594909 2.632184 0.000000 4 C 1.574258 2.524951 1.570816 0.000000 5 H 1.081869 2.191877 3.216194 2.203845 0.000000 6 H 1.083069 2.181909 3.405397 2.198127 1.755813 7 H 2.192080 3.347556 2.173685 1.082047 2.339651 8 H 2.203734 3.151130 2.174756 1.083276 2.990203 9 C 2.370812 1.497129 2.365108 2.820564 2.557551 10 C 2.766558 2.408651 1.491776 2.432361 3.008037 11 H 3.530441 3.711152 1.079048 2.200993 4.068860 12 H 2.235525 1.078892 3.706528 3.504710 2.617515 13 C 3.109660 2.522277 1.566774 2.573755 3.996583 14 H 3.837462 2.917330 2.142333 3.436354 4.595853 15 H 3.855919 3.464064 2.234900 3.093353 4.816911 16 C 2.442064 1.568694 2.490047 2.711463 3.414161 17 H 3.378687 2.241737 3.448138 3.792070 4.295159 18 H 2.349869 2.129241 2.856818 2.567603 3.419812 19 C 3.957862 3.684311 2.752803 3.621947 3.859119 20 C 3.471839 2.712121 3.665782 4.075685 3.228766 21 O 4.237711 3.749905 3.767453 4.400317 3.929993 22 O 4.892872 4.785571 3.345660 4.270536 4.773500 23 O 4.104901 3.276626 4.759317 5.004219 3.742904 6 7 8 9 10 6 H 0.000000 7 H 2.824700 0.000000 8 H 2.344090 1.748890 0.000000 9 C 3.337113 3.345776 3.737886 0.000000 10 C 3.799762 2.777018 3.366456 1.318738 0.000000 11 H 4.286961 2.452933 2.567703 3.309988 2.178336 12 H 2.544219 4.270236 4.066184 2.149846 3.318914 13 C 3.654150 3.500795 2.762059 2.709158 2.390848 14 H 4.496363 4.260144 3.787522 2.702872 2.402395 15 H 4.210593 3.992132 2.913722 3.785596 3.353634 16 C 2.711990 3.765996 2.876715 2.552130 2.945727 17 H 3.512449 4.845884 3.890986 3.190226 3.748852 18 H 2.218084 3.632286 2.367047 3.337142 3.631550 19 C 5.037198 3.588686 4.610836 2.289650 1.483768 20 C 4.420508 4.342009 5.079330 1.484120 2.285163 21 O 5.287997 4.419862 5.450490 2.295016 2.292102 22 O 5.956986 4.036029 5.179732 3.450079 2.442190 23 O 4.903537 5.285294 5.973315 2.441150 3.445541 11 12 13 14 15 11 H 0.000000 12 H 4.785182 0.000000 13 C 2.214289 3.441356 0.000000 14 H 2.653801 3.707220 1.082561 0.000000 15 H 2.488980 4.338875 1.082179 1.750778 0.000000 16 C 3.432183 2.223305 1.536152 2.148149 2.193037 17 H 4.333263 2.473752 2.199512 2.449632 2.657207 18 H 3.700370 2.703592 2.132208 3.012524 2.412343 19 C 3.013140 4.424986 3.756517 3.526302 4.647529 20 C 4.460259 2.902777 4.120710 3.895897 5.198886 21 O 4.265486 4.177215 4.534113 4.217622 5.544548 22 O 3.215956 5.584162 4.470621 4.223644 5.203334 23 O 5.611635 3.060323 5.061017 4.820325 6.141092 16 17 18 19 20 16 C 0.000000 17 H 1.081143 0.000000 18 H 1.083611 1.741763 0.000000 19 C 4.397348 5.117848 5.111063 0.000000 20 C 3.948516 4.415429 4.748778 2.297844 0.000000 21 O 4.793116 5.367327 5.584457 1.397733 1.397783 22 O 5.350472 6.099558 6.004098 1.188293 3.426064 23 O 4.616487 4.912521 5.390921 3.426087 1.188485 21 22 23 21 O 0.000000 22 O 2.273048 0.000000 23 O 2.273181 4.493665 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 -1.501155 0.771239 1.393140 2 6 0 -1.108997 1.293928 -0.027556 3 6 0 -1.071415 -1.337831 -0.056240 4 6 0 -1.690528 -0.787366 1.278357 5 1 0 -0.730191 1.012153 2.112872 6 1 0 -2.424613 1.238627 1.712220 7 1 0 -1.206774 -1.278444 2.112413 8 1 0 -2.741572 -1.048170 1.306196 9 6 0 0.220123 0.635729 -0.231541 10 6 0 0.263281 -0.680697 -0.166505 11 1 0 -1.047902 -2.416622 -0.054657 12 1 0 -1.046214 2.368310 -0.103511 13 6 0 -1.845278 -0.761422 -1.290610 14 1 0 -1.142314 -0.745096 -2.113722 15 1 0 -2.696283 -1.358859 -1.590560 16 6 0 -2.232688 0.681931 -0.935070 17 1 0 -2.482117 1.281449 -1.799497 18 1 0 -3.116118 0.641252 -0.308884 19 6 0 1.672713 -1.121900 -0.023638 20 6 0 1.598928 1.172842 -0.117446 21 8 0 2.429658 0.053115 -0.017962 22 8 0 2.157870 -2.201348 0.083385 23 8 0 2.012995 2.286567 -0.091700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886997 0.8031114 0.6136017 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5626693707 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698530130 A.U. after 13 cycles Convg = 0.2604D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933436 0.000921894 -0.001661767 2 6 0.001177218 0.000476989 0.000818421 3 6 0.002226760 0.001066315 0.002554983 4 6 -0.000719755 -0.000403054 -0.000581052 5 1 -0.000036898 0.000187897 -0.000338076 6 1 0.000100951 -0.000254184 -0.000225567 7 1 0.000028111 0.000417989 -0.000520934 8 1 -0.000565296 -0.000389142 -0.000024866 9 6 -0.001726765 -0.002650837 -0.003364651 10 6 -0.005411753 -0.002256737 -0.005092542 11 1 0.000538403 -0.002290717 0.001239835 12 1 -0.001780674 0.000307832 -0.003334641 13 6 0.001151389 -0.002910020 0.002104771 14 1 0.002712869 0.004886824 0.000279935 15 1 -0.002451026 -0.000473462 -0.005241514 16 6 -0.001308545 0.000178006 -0.001596075 17 1 0.002354016 -0.004715484 0.004106093 18 1 -0.002116835 0.004480006 0.004082686 19 6 0.002340403 0.001742968 0.003263633 20 6 0.000673533 0.001827196 0.003904530 21 8 0.000275493 0.000235396 0.000514412 22 8 -0.000203552 -0.000181169 -0.000418137 23 8 -0.000191483 -0.000204505 -0.000469478 ------------------------------------------------------------------- Cartesian Forces: Max 0.005411753 RMS 0.002223017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002745512 RMS 0.001009263 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 Eigenvalues --- 0.00486 0.00554 0.00589 0.01512 0.01518 Eigenvalues --- 0.02180 0.02355 0.02478 0.03139 0.03282 Eigenvalues --- 0.04589 0.04662 0.04721 0.04795 0.04965 Eigenvalues --- 0.05003 0.05146 0.05717 0.05835 0.06956 Eigenvalues --- 0.07759 0.07764 0.08280 0.08297 0.08994 Eigenvalues --- 0.09148 0.09369 0.09750 0.10996 0.11230 Eigenvalues --- 0.11629 0.12631 0.14327 0.15105 0.21456 Eigenvalues --- 0.22059 0.23093 0.23346 0.23896 0.24956 Eigenvalues --- 0.25589 0.26314 0.27467 0.27805 0.28743 Eigenvalues --- 0.29870 0.33809 0.35205 0.36185 0.36811 Eigenvalues --- 0.36974 0.37123 0.37378 0.37644 0.37799 Eigenvalues --- 0.37834 0.38056 0.38086 0.38309 0.38529 Eigenvalues --- 0.59487 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00613 -0.00947 0.00027 0.00068 0.00051 R6 R7 R8 R9 R10 1 -0.00048 -0.00241 -0.00097 -0.00281 -0.00042 R11 R12 R13 R14 R15 1 0.00547 -0.00156 0.00052 -0.00034 -0.00009 R16 R17 R18 R19 R20 1 -0.00095 -0.00062 0.00018 0.00647 -0.00005 R21 R22 R23 R24 R25 1 0.00010 0.00082 0.00001 -0.00025 0.00004 A1 A2 A3 A4 A5 1 -0.01011 -0.02716 0.03439 -0.00930 0.00921 A6 A7 A8 A9 A10 1 0.00341 -0.02427 0.00364 0.01807 0.00893 A11 A12 A13 A14 A15 1 -0.00290 -0.00461 0.04023 0.00795 -0.05123 A16 A17 A18 A19 A20 1 -0.00688 -0.00192 0.01007 -0.01245 0.02062 A21 A22 A23 A24 A25 1 -0.01786 0.04639 -0.03755 0.00197 -0.01009 A26 A27 A28 A29 A30 1 0.00762 -0.00053 0.00878 -0.00282 0.00090 A31 A32 A33 A34 A35 1 0.00710 -0.00085 -0.00962 0.00412 0.00091 A36 A37 A38 A39 A40 1 -0.00113 0.00133 -0.00261 -0.00034 -0.00207 A41 A42 A43 A44 A45 1 0.00740 -0.00297 -0.00060 0.00075 -0.00014 A46 A47 A48 A49 D1 1 0.00002 0.00007 -0.00007 0.00007 -0.11175 D2 D3 D4 D5 D6 1 -0.10868 -0.11723 -0.14517 -0.14210 -0.15066 D7 D8 D9 D10 D11 1 -0.13610 -0.13303 -0.14159 0.17213 0.23576 D12 D13 D14 D15 D16 1 0.24011 0.21696 0.28059 0.28495 0.21271 D17 D18 D19 D20 D21 1 0.27633 0.28069 -0.01379 -0.00146 -0.01982 D22 D23 D24 D25 D26 1 -0.00749 -0.02096 -0.00863 0.01334 0.01703 D27 D28 D29 D30 D31 1 0.02230 -0.00626 -0.00257 0.00270 -0.00037 D32 D33 D34 D35 D36 1 0.00332 0.00860 -0.14170 -0.18990 -0.19711 D37 D38 D39 D40 D41 1 -0.11908 -0.16727 -0.17449 -0.13759 -0.18579 D42 D43 D44 D45 D46 1 -0.19301 0.02354 0.07582 -0.01123 0.04105 D47 D48 D49 D50 D51 1 -0.01849 0.03379 0.02011 0.02945 0.02025 D52 D53 D54 D55 D56 1 -0.00460 0.00475 -0.00446 -0.00055 0.00880 D57 D58 D59 D60 D61 1 -0.00041 0.03256 -0.00559 0.02489 -0.01327 D62 D63 D64 D65 D66 1 -0.00335 -0.00516 0.00987 0.00806 -0.03932 D67 D68 D69 D70 D71 1 -0.03898 0.01177 0.01211 0.01720 0.01322 D72 D73 D74 D75 D76 1 0.01318 0.01345 0.00947 0.00944 0.00838 D77 D78 D79 D80 D81 1 0.00439 0.00436 -0.00528 -0.00559 -0.00218 D82 1 -0.00058 RFO step: Lambda0=4.875417821D-03 Lambda=-9.53882149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.02290712 RMS(Int)= 0.00048026 Iteration 2 RMS(Cart)= 0.00054237 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95509 0.00178 0.00000 -0.00185 -0.00182 2.95327 R2 2.97492 -0.00107 0.00000 0.00262 0.00266 2.97758 R3 2.04444 -0.00010 0.00000 -0.00008 -0.00008 2.04436 R4 2.04670 -0.00014 0.00000 -0.00021 -0.00021 2.04650 R5 2.82916 0.00005 0.00000 -0.00029 -0.00029 2.82887 R6 2.03881 0.00000 0.00000 0.00015 0.00015 2.03896 R7 2.96440 0.00021 0.00000 0.00060 0.00057 2.96497 R8 2.96841 0.00133 0.00000 0.00013 0.00013 2.96855 R9 2.81905 0.00011 0.00000 0.00082 0.00081 2.81986 R10 2.03911 0.00004 0.00000 0.00014 0.00014 2.03924 R11 2.96077 0.00057 0.00000 -0.00180 -0.00179 2.95898 R12 2.04477 0.00004 0.00000 0.00047 0.00047 2.04524 R13 2.04709 -0.00035 0.00000 -0.00016 -0.00016 2.04694 R14 2.49205 0.00005 0.00000 0.00004 0.00002 2.49207 R15 2.80458 -0.00002 0.00000 0.00001 0.00001 2.80459 R16 2.80391 -0.00006 0.00000 0.00028 0.00028 2.80420 R17 2.04574 -0.00004 0.00000 0.00019 0.00019 2.04594 R18 2.04502 -0.00001 0.00000 -0.00004 -0.00004 2.04498 R19 2.90291 0.00071 0.00000 -0.00161 -0.00163 2.90128 R20 2.04306 0.00005 0.00000 0.00003 0.00003 2.04309 R21 2.04773 -0.00048 0.00000 -0.00003 -0.00003 2.04770 R22 2.64133 0.00001 0.00000 -0.00023 -0.00023 2.64111 R23 2.24555 0.00001 0.00000 0.00000 0.00000 2.24555 R24 2.64143 0.00005 0.00000 0.00009 0.00010 2.64152 R25 2.24591 0.00000 0.00000 -0.00002 -0.00002 2.24589 A1 1.87010 0.00035 0.00000 0.00331 0.00287 1.87297 A2 1.92971 -0.00013 0.00000 0.00799 0.00808 1.93779 A3 1.91477 0.00027 0.00000 -0.01034 -0.01021 1.90457 A4 1.93339 -0.00038 0.00000 0.00270 0.00278 1.93616 A5 1.92427 -0.00003 0.00000 -0.00272 -0.00261 1.92166 A6 1.89179 -0.00007 0.00000 -0.00107 -0.00111 1.89069 A7 1.77161 0.00040 0.00000 0.00772 0.00764 1.77925 A8 1.99479 -0.00018 0.00000 -0.00138 -0.00125 1.99354 A9 1.78805 0.00079 0.00000 -0.00507 -0.00518 1.78287 A10 1.95687 0.00017 0.00000 -0.00254 -0.00255 1.95431 A11 1.96665 -0.00080 0.00000 0.00042 0.00051 1.96716 A12 1.97084 -0.00029 0.00000 0.00124 0.00123 1.97207 A13 1.83492 0.00032 0.00000 -0.01169 -0.01180 1.82313 A14 1.93659 0.00002 0.00000 -0.00227 -0.00217 1.93442 A15 1.92386 0.00026 0.00000 0.01507 0.01498 1.93883 A16 2.00536 -0.00006 0.00000 0.00185 0.00180 2.00716 A17 1.79427 -0.00065 0.00000 0.00065 0.00078 1.79505 A18 1.96030 0.00010 0.00000 -0.00307 -0.00309 1.95720 A19 1.94065 0.00001 0.00000 0.00367 0.00316 1.94381 A20 1.91702 0.00004 0.00000 -0.00614 -0.00604 1.91098 A21 1.93179 -0.00031 0.00000 0.00530 0.00534 1.93713 A22 1.89616 0.00035 0.00000 -0.01374 -0.01359 1.88256 A23 1.89639 0.00011 0.00000 0.01118 0.01126 1.90765 A24 1.88042 -0.00019 0.00000 -0.00062 -0.00062 1.87979 A25 2.05015 -0.00008 0.00000 0.00291 0.00283 2.05298 A26 2.28524 0.00044 0.00000 -0.00175 -0.00171 2.28353 A27 1.90400 0.00000 0.00000 0.00020 0.00021 1.90422 A28 1.99775 0.00035 0.00000 -0.00239 -0.00249 1.99526 A29 2.36282 -0.00023 0.00000 0.00081 0.00084 2.36366 A30 1.90993 0.00003 0.00000 -0.00027 -0.00027 1.90965 A31 1.85860 0.00016 0.00000 -0.00190 -0.00189 1.85671 A32 1.98633 -0.00036 0.00000 -0.00016 -0.00009 1.98624 A33 1.86282 0.00044 0.00000 0.00327 0.00314 1.86596 A34 1.88412 0.00002 0.00000 -0.00121 -0.00123 1.88289 A35 1.90241 0.00015 0.00000 -0.00013 -0.00004 1.90237 A36 1.96551 -0.00038 0.00000 0.00001 0.00000 1.96551 A37 1.89632 0.00012 0.00000 -0.00010 -0.00012 1.89620 A38 1.99487 -0.00023 0.00000 0.00042 0.00044 1.99531 A39 1.83831 0.00015 0.00000 0.00028 0.00026 1.83856 A40 1.97594 -0.00012 0.00000 0.00022 0.00026 1.97620 A41 1.87977 0.00020 0.00000 -0.00193 -0.00197 1.87780 A42 1.87000 -0.00009 0.00000 0.00098 0.00098 1.87099 A43 1.83883 -0.00003 0.00000 0.00016 0.00016 1.83899 A44 2.30045 0.00002 0.00000 -0.00021 -0.00021 2.30024 A45 2.14383 0.00001 0.00000 0.00005 0.00005 2.14388 A46 1.84180 -0.00004 0.00000 -0.00004 -0.00006 1.84175 A47 2.29760 0.00004 0.00000 0.00002 0.00002 2.29762 A48 2.14371 0.00000 0.00000 0.00002 0.00003 2.14374 A49 1.92974 0.00005 0.00000 0.00000 -0.00001 1.92973 D1 -1.13268 0.00063 0.00000 0.03401 0.03400 -1.09868 D2 3.04046 0.00026 0.00000 0.03278 0.03278 3.07324 D3 0.90254 0.00018 0.00000 0.03544 0.03544 0.93798 D4 0.97589 0.00031 0.00000 0.04400 0.04398 1.01988 D5 -1.13415 -0.00006 0.00000 0.04278 0.04276 -1.09139 D6 3.01111 -0.00014 0.00000 0.04543 0.04542 3.05653 D7 3.06147 0.00030 0.00000 0.04111 0.04113 3.10261 D8 0.95143 -0.00007 0.00000 0.03988 0.03991 0.99134 D9 -1.18649 -0.00015 0.00000 0.04254 0.04257 -1.14392 D10 0.26349 -0.00058 0.00000 -0.05205 -0.05208 0.21141 D11 2.36288 -0.00011 0.00000 -0.07092 -0.07097 2.29192 D12 -1.84608 -0.00051 0.00000 -0.07226 -0.07225 -1.91833 D13 -1.84276 -0.00041 0.00000 -0.06543 -0.06541 -1.90817 D14 0.25664 0.00006 0.00000 -0.08430 -0.08430 0.17234 D15 2.33086 -0.00034 0.00000 -0.08564 -0.08558 2.24528 D16 2.34641 -0.00006 0.00000 -0.06407 -0.06411 2.28230 D17 -1.83738 0.00041 0.00000 -0.08294 -0.08300 -1.92038 D18 0.23685 0.00001 0.00000 -0.08427 -0.08428 0.15257 D19 1.01024 -0.00039 0.00000 0.00385 0.00370 1.01393 D20 -1.77955 -0.00180 0.00000 -0.00162 -0.00172 -1.78127 D21 -3.13653 -0.00028 0.00000 0.00565 0.00559 -3.13094 D22 0.35687 -0.00170 0.00000 0.00018 0.00017 0.35704 D23 -0.88996 -0.00121 0.00000 0.00554 0.00552 -0.88444 D24 2.60344 -0.00263 0.00000 0.00006 0.00010 2.60354 D25 -1.45220 0.00179 0.00000 -0.00243 -0.00229 -1.45449 D26 2.60563 0.00202 0.00000 -0.00296 -0.00288 2.60274 D27 0.55787 0.00215 0.00000 -0.00457 -0.00449 0.55338 D28 0.43763 0.00236 0.00000 0.00396 0.00398 0.44160 D29 -1.78774 0.00259 0.00000 0.00343 0.00338 -1.78435 D30 2.44770 0.00272 0.00000 0.00182 0.00178 2.44947 D31 2.67692 0.00165 0.00000 0.00187 0.00193 2.67885 D32 0.45155 0.00188 0.00000 0.00134 0.00134 0.45289 D33 -1.59620 0.00201 0.00000 -0.00027 -0.00027 -1.59647 D34 0.79119 -0.00016 0.00000 0.04238 0.04234 0.83352 D35 -1.32050 -0.00045 0.00000 0.05670 0.05667 -1.26384 D36 2.92143 -0.00047 0.00000 0.05884 0.05880 2.98023 D37 2.96925 -0.00001 0.00000 0.03564 0.03565 3.00489 D38 0.85756 -0.00029 0.00000 0.04996 0.04998 0.90754 D39 -1.18369 -0.00032 0.00000 0.05210 0.05211 -1.13159 D40 -1.13114 0.00033 0.00000 0.04100 0.04103 -1.09011 D41 3.04036 0.00004 0.00000 0.05532 0.05536 3.09572 D42 0.99910 0.00001 0.00000 0.05746 0.05749 1.05660 D43 -1.06083 0.00051 0.00000 -0.00661 -0.00644 -1.06727 D44 1.88718 0.00171 0.00000 -0.02066 -0.02055 1.86663 D45 3.08819 0.00029 0.00000 0.00354 0.00362 3.09181 D46 -0.24698 0.00149 0.00000 -0.01051 -0.01049 -0.25747 D47 0.95313 0.00065 0.00000 0.00585 0.00589 0.95902 D48 -2.38205 0.00184 0.00000 -0.00821 -0.00822 -2.39027 D49 2.66267 0.00153 0.00000 -0.00389 -0.00398 2.65869 D50 -1.54684 0.00145 0.00000 -0.00674 -0.00681 -1.55365 D51 0.63234 0.00106 0.00000 -0.00439 -0.00452 0.62781 D52 0.71387 0.00138 0.00000 0.00318 0.00318 0.71705 D53 2.78754 0.00131 0.00000 0.00032 0.00035 2.78789 D54 -1.31647 0.00092 0.00000 0.00268 0.00264 -1.31383 D55 -1.45131 0.00182 0.00000 0.00220 0.00219 -1.44911 D56 0.62237 0.00174 0.00000 -0.00065 -0.00064 0.62173 D57 2.80154 0.00135 0.00000 0.00170 0.00165 2.80319 D58 0.12151 -0.00043 0.00000 -0.01010 -0.01009 0.11143 D59 -2.87630 -0.00128 0.00000 0.00015 0.00018 -2.87612 D60 2.98402 0.00078 0.00000 -0.00629 -0.00629 2.97772 D61 -0.01379 -0.00006 0.00000 0.00396 0.00397 -0.00982 D62 2.83853 0.00129 0.00000 0.00254 0.00248 2.84101 D63 -0.28987 0.00119 0.00000 0.00300 0.00295 -0.28692 D64 0.02642 -0.00002 0.00000 -0.00305 -0.00304 0.02338 D65 -3.10198 -0.00011 0.00000 -0.00259 -0.00257 -3.10455 D66 -2.95875 -0.00106 0.00000 0.01032 0.01037 -2.94837 D67 0.17030 -0.00106 0.00000 0.01030 0.01034 0.18064 D68 -0.00392 0.00012 0.00000 -0.00342 -0.00343 -0.00736 D69 3.12512 0.00012 0.00000 -0.00344 -0.00346 3.12166 D70 0.58171 -0.00191 0.00000 -0.00726 -0.00731 0.57441 D71 2.81781 -0.00221 0.00000 -0.00662 -0.00662 2.81120 D72 -1.40124 -0.00225 0.00000 -0.00655 -0.00655 -1.40779 D73 -1.41921 -0.00241 0.00000 -0.00667 -0.00671 -1.42592 D74 0.81689 -0.00270 0.00000 -0.00603 -0.00602 0.81087 D75 2.88102 -0.00275 0.00000 -0.00596 -0.00595 2.87507 D76 2.77353 -0.00229 0.00000 -0.00507 -0.00513 2.76840 D77 -1.27356 -0.00259 0.00000 -0.00443 -0.00444 -1.27800 D78 0.79057 -0.00263 0.00000 -0.00436 -0.00437 0.78620 D79 0.02128 -0.00013 0.00000 0.00141 0.00143 0.02271 D80 -3.10918 -0.00013 0.00000 0.00144 0.00146 -3.10772 D81 -0.02908 0.00010 0.00000 0.00082 0.00080 -0.02828 D82 3.10078 0.00018 0.00000 0.00041 0.00038 3.10116 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.122010 0.001800 NO RMS Displacement 0.022893 0.001200 NO Predicted change in Energy= 1.375205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033066 -0.167373 0.148223 2 6 0 0.052205 0.061676 1.691797 3 6 0 2.492866 0.081325 0.707037 4 6 0 1.416613 0.031749 -0.436164 5 1 0 -0.408190 -1.156712 -0.077254 6 1 0 -0.710748 0.559895 -0.281462 7 1 0 1.660987 -0.798198 -1.086417 8 1 0 1.476662 0.939565 -1.024018 9 6 0 0.967106 -1.043523 2.118907 10 6 0 2.167911 -1.087741 1.575576 11 1 0 3.490379 0.080367 0.295372 12 1 0 -0.899013 0.017154 2.199130 13 6 0 2.248322 1.300636 1.658503 14 1 0 2.648505 1.019331 2.624359 15 1 0 2.747549 2.207561 1.343341 16 6 0 0.727752 1.475099 1.779105 17 1 0 0.432381 2.057364 2.640861 18 1 0 0.388708 2.009723 0.899667 19 6 0 2.775017 -2.417981 1.828351 20 6 0 0.677614 -2.348281 2.764220 21 8 0 1.823728 -3.124451 2.569480 22 8 0 3.819434 -2.885610 1.508114 23 8 0 -0.284838 -2.751821 3.332829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562804 0.000000 3 C 2.598934 2.631913 0.000000 4 C 1.575668 2.527989 1.570888 0.000000 5 H 1.081827 2.196810 3.250227 2.207071 0.000000 6 H 1.082959 2.173493 3.386635 2.197393 1.754988 7 H 2.189085 3.323558 2.163807 1.082293 2.329900 8 H 2.208787 3.189893 2.183071 1.083194 2.973787 9 C 2.377305 1.496974 2.363599 2.808319 2.593718 10 C 2.780057 2.410577 1.492203 2.421736 3.061519 11 H 3.535208 3.710983 1.079121 2.199549 4.107074 12 H 2.233861 1.078974 3.706117 3.508150 2.607833 13 C 3.104952 2.521718 1.565825 2.586396 4.013536 14 H 3.838012 2.920197 2.140140 3.443788 4.623555 15 H 3.847134 3.462821 2.233971 3.110014 4.826501 16 C 2.436459 1.568997 2.491498 2.732253 3.415093 17 H 3.373327 2.242326 3.448188 3.813124 4.292434 18 H 2.341433 2.129693 2.860647 2.598733 3.408186 19 C 3.971574 3.685247 2.753813 3.602009 3.918537 20 C 3.479205 2.710926 3.664713 4.056245 3.266922 21 O 4.249057 3.749670 3.767418 4.377355 3.982293 22 O 4.907125 4.786675 3.347269 4.250265 4.834799 23 O 4.109073 3.274500 4.757851 4.984828 3.766730 6 7 8 9 10 6 H 0.000000 7 H 2.849122 0.000000 8 H 2.341004 1.748625 0.000000 9 C 3.338849 3.288731 3.751035 0.000000 10 C 3.801312 2.725255 3.368336 1.318748 0.000000 11 H 4.267570 2.455177 2.556183 3.309881 2.179982 12 H 2.546243 4.244198 4.108937 2.147992 3.318981 13 C 3.615004 3.504947 2.814560 2.710824 2.391169 14 H 4.465362 4.248348 3.832784 2.708865 2.402221 15 H 4.161082 4.014838 2.971087 3.786955 3.353942 16 C 2.674475 3.774920 2.950451 2.552688 2.946801 17 H 3.476942 4.853484 3.971314 3.189650 3.746810 18 H 2.169302 3.667103 2.455493 3.338173 3.635477 19 C 5.046742 3.515769 4.592913 2.289562 1.483917 20 C 4.434097 4.265816 5.079287 1.484125 2.285349 21 O 5.303380 4.336303 5.435983 2.295011 2.292268 22 O 5.966291 3.968346 5.150946 3.449946 2.442215 23 O 4.920565 5.208898 5.975896 2.441159 3.445734 11 12 13 14 15 11 H 0.000000 12 H 4.784878 0.000000 13 C 2.211309 3.441703 0.000000 14 H 2.648506 3.710803 1.082662 0.000000 15 H 2.484953 4.339087 1.082159 1.750060 0.000000 16 C 3.432033 2.224498 1.535290 2.147434 2.192253 17 H 4.331419 2.475923 2.198933 2.447242 2.658218 18 H 3.702424 2.705025 2.129976 3.010335 2.408343 19 C 3.017202 4.423330 3.759570 3.530544 4.650981 20 C 4.461523 2.898337 4.123631 3.904456 5.201848 21 O 4.268507 4.173746 4.537792 4.225422 5.548623 22 O 3.221186 5.582767 4.473888 4.226777 5.207349 23 O 5.612460 3.054457 5.063861 4.829909 6.144014 16 17 18 19 20 16 C 0.000000 17 H 1.081157 0.000000 18 H 1.083597 1.742393 0.000000 19 C 4.398840 5.116329 5.114829 0.000000 20 C 3.948569 4.414189 4.748917 2.297783 0.000000 21 O 4.793925 5.365831 5.586349 1.397613 1.397834 22 O 5.352357 6.098216 6.008691 1.188292 3.426012 23 O 4.615870 4.911363 5.389457 3.426020 1.188476 21 22 23 21 O 0.000000 22 O 2.272969 0.000000 23 O 2.273237 4.493611 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 -1.517450 0.772617 1.388052 2 6 0 -1.114318 1.290105 -0.030414 3 6 0 -1.068158 -1.341283 -0.055561 4 6 0 -1.659414 -0.793754 1.292888 5 1 0 -0.777449 1.049476 2.127036 6 1 0 -2.464124 1.215629 1.671510 7 1 0 -1.114758 -1.255782 2.106053 8 1 0 -2.696346 -1.095226 1.377706 9 6 0 0.216376 0.634885 -0.232582 10 6 0 0.265166 -0.681603 -0.172794 11 1 0 -1.044700 -2.420148 -0.054326 12 1 0 -1.051349 2.364421 -0.108292 13 6 0 -1.849020 -0.769431 -1.286434 14 1 0 -1.149596 -0.756883 -2.112755 15 1 0 -2.700262 -1.369311 -1.580708 16 6 0 -2.236649 0.674625 -0.937778 17 1 0 -2.484985 1.270671 -1.804934 18 1 0 -3.120836 0.634500 -0.312649 19 6 0 1.676345 -1.116810 -0.027268 20 6 0 1.592876 1.177683 -0.117490 21 8 0 2.428261 0.061272 -0.019013 22 8 0 2.165754 -2.194318 0.079933 23 8 0 2.002220 2.293101 -0.089965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869011 0.8035830 0.6139267 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4705811139 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698389618 A.U. after 12 cycles Convg = 0.7673D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899439 0.001297291 -0.001745969 2 6 0.001141201 0.000592987 0.000816940 3 6 0.002299565 0.000829259 0.002667855 4 6 -0.000710476 -0.000793595 -0.000647855 5 1 0.000519858 -0.000135020 0.000198440 6 1 -0.000271963 -0.000831662 -0.000642591 7 1 0.000024827 0.000943060 -0.001252302 8 1 -0.000680279 0.000133552 0.000770952 9 6 -0.001832398 -0.002700723 -0.003222104 10 6 -0.005788068 -0.002234677 -0.005215019 11 1 0.000554965 -0.002650472 0.001239660 12 1 -0.001823073 0.000617593 -0.003374700 13 6 0.001393396 -0.002722898 0.001987471 14 1 0.002699154 0.004868685 0.000257280 15 1 -0.002486564 -0.000460860 -0.005219476 16 6 -0.001153096 0.000072364 -0.001624720 17 1 0.002388143 -0.004685270 0.004041477 18 1 -0.002157242 0.004418952 0.004083434 19 6 0.002433673 0.001795041 0.003366678 20 6 0.000671657 0.001797850 0.003890005 21 8 0.000274030 0.000235813 0.000524318 22 8 -0.000208560 -0.000184603 -0.000430449 23 8 -0.000188187 -0.000202667 -0.000469326 ------------------------------------------------------------------- Cartesian Forces: Max 0.005788068 RMS 0.002261568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002715738 RMS 0.001011740 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 42 43 44 45 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 Eigenvalues --- 0.00486 0.00519 0.00665 0.01512 0.01518 Eigenvalues --- 0.02177 0.02354 0.02478 0.03139 0.03281 Eigenvalues --- 0.04588 0.04661 0.04722 0.04796 0.04963 Eigenvalues --- 0.05003 0.05145 0.05710 0.05836 0.06956 Eigenvalues --- 0.07758 0.07766 0.08280 0.08297 0.08996 Eigenvalues --- 0.09143 0.09362 0.09746 0.10987 0.11228 Eigenvalues --- 0.11627 0.12625 0.14315 0.15099 0.21446 Eigenvalues --- 0.22066 0.23094 0.23359 0.23900 0.25049 Eigenvalues --- 0.25592 0.26327 0.27478 0.27834 0.28814 Eigenvalues --- 0.29876 0.33816 0.35212 0.36179 0.36811 Eigenvalues --- 0.36974 0.37123 0.37378 0.37646 0.37800 Eigenvalues --- 0.37835 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59518 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00569 -0.00975 0.00025 0.00070 0.00030 R6 R7 R8 R9 R10 1 -0.00046 -0.00233 -0.00150 -0.00286 -0.00041 R11 R12 R13 R14 R15 1 0.00535 -0.00158 0.00054 -0.00035 -0.00012 R16 R17 R18 R19 R20 1 -0.00098 -0.00058 0.00017 0.00690 -0.00008 R21 R22 R23 R24 R25 1 0.00007 0.00084 0.00001 -0.00017 0.00004 A1 A2 A3 A4 A5 1 -0.00674 -0.02784 0.03318 -0.00979 0.00836 A6 A7 A8 A9 A10 1 0.00371 -0.02290 0.00243 0.01933 0.00919 A11 A12 A13 A14 A15 1 -0.00465 -0.00443 0.04155 0.00734 -0.05120 A16 A17 A18 A19 A20 1 -0.00676 -0.00265 0.01021 -0.00912 0.02001 A21 A22 A23 A24 A25 1 -0.01822 0.04571 -0.03832 0.00221 -0.00959 A26 A27 A28 A29 A30 1 0.00897 -0.00049 0.00985 -0.00233 0.00098 A31 A32 A33 A34 A35 1 0.00699 -0.00171 -0.00808 0.00447 0.00008 A36 A37 A38 A39 A40 1 -0.00121 0.00222 -0.00346 -0.00014 -0.00274 A41 A42 A43 A44 A45 1 0.00751 -0.00254 -0.00067 0.00082 -0.00014 A46 A47 A48 A49 D1 1 -0.00005 0.00018 -0.00010 0.00016 -0.11042 D2 D3 D4 D5 D6 1 -0.10789 -0.11672 -0.14344 -0.14092 -0.14975 D7 D8 D9 D10 D11 1 -0.13486 -0.13233 -0.14116 0.17128 0.23530 D12 D13 D14 D15 D16 1 0.23949 0.21561 0.27963 0.28382 0.21181 D17 D18 D19 D20 D21 1 0.27584 0.28002 -0.01362 -0.00860 -0.02010 D22 D23 D24 D25 D26 1 -0.01508 -0.02227 -0.01725 0.01529 0.01980 D27 D28 D29 D30 D31 1 0.02489 -0.00270 0.00181 0.00690 0.00220 D32 D33 D34 D35 D36 1 0.00671 0.01179 -0.14150 -0.18991 -0.19730 D37 D38 D39 D40 D41 1 -0.11900 -0.16740 -0.17480 -0.13814 -0.18655 D42 D43 D44 D45 D46 1 -0.19394 0.02316 0.08340 -0.01142 0.04882 D47 D48 D49 D50 D51 1 -0.01843 0.04181 0.02393 0.03311 0.02432 D52 D53 D54 D55 D56 1 -0.00199 0.00719 -0.00160 0.00228 0.01146 D57 D58 D59 D60 D61 1 0.00267 0.03210 -0.01187 0.03041 -0.01356 D62 D63 D64 D65 D66 1 0.00338 0.00104 0.00968 0.00734 -0.04652 D67 D68 D69 D70 D71 1 -0.04594 0.01243 0.01302 0.01365 0.00874 D72 D73 D74 D75 D76 1 0.00891 0.00963 0.00473 0.00490 0.00473 D77 D78 D79 D80 D81 1 -0.00017 0.00000 -0.00606 -0.00659 -0.00157 D82 1 0.00052 RFO step: Lambda0=5.626160548D-03 Lambda=-9.57514155D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.106 Iteration 1 RMS(Cart)= 0.02347379 RMS(Int)= 0.00045813 Iteration 2 RMS(Cart)= 0.00052056 RMS(Int)= 0.00007561 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95327 0.00176 0.00000 -0.00166 -0.00165 2.95162 R2 2.97758 -0.00109 0.00000 0.00131 0.00134 2.97892 R3 2.04436 -0.00010 0.00000 -0.00006 -0.00006 2.04430 R4 2.04650 -0.00013 0.00000 -0.00026 -0.00026 2.04624 R5 2.82887 0.00005 0.00000 -0.00097 -0.00097 2.82790 R6 2.03896 -0.00001 0.00000 0.00020 0.00020 2.03917 R7 2.96497 0.00019 0.00000 -0.00026 -0.00029 2.96469 R8 2.96855 0.00133 0.00000 -0.00047 -0.00046 2.96808 R9 2.81986 0.00011 0.00000 0.00074 0.00073 2.82059 R10 2.03924 0.00004 0.00000 0.00019 0.00019 2.03943 R11 2.95898 0.00057 0.00000 -0.00241 -0.00241 2.95657 R12 2.04524 0.00003 0.00000 0.00045 0.00045 2.04568 R13 2.04694 -0.00034 0.00000 -0.00017 -0.00017 2.04677 R14 2.49207 0.00005 0.00000 -0.00024 -0.00025 2.49183 R15 2.80459 -0.00003 0.00000 -0.00004 -0.00004 2.80455 R16 2.80420 -0.00006 0.00000 0.00025 0.00025 2.80444 R17 2.04594 -0.00004 0.00000 0.00018 0.00018 2.04611 R18 2.04498 -0.00001 0.00000 0.00007 0.00007 2.04505 R19 2.90128 0.00073 0.00000 0.00022 0.00020 2.90147 R20 2.04309 0.00005 0.00000 0.00010 0.00010 2.04319 R21 2.04770 -0.00046 0.00000 0.00001 0.00001 2.04772 R22 2.64111 0.00001 0.00000 -0.00015 -0.00015 2.64096 R23 2.24555 0.00001 0.00000 0.00000 0.00000 2.24554 R24 2.64152 0.00005 0.00000 0.00017 0.00017 2.64170 R25 2.24589 0.00000 0.00000 -0.00003 -0.00003 2.24586 A1 1.87297 0.00033 0.00000 0.00362 0.00317 1.87614 A2 1.93779 -0.00017 0.00000 0.00699 0.00710 1.94489 A3 1.90457 0.00032 0.00000 -0.00962 -0.00948 1.89508 A4 1.93616 -0.00039 0.00000 0.00221 0.00230 1.93846 A5 1.92166 0.00000 0.00000 -0.00203 -0.00191 1.91976 A6 1.89069 -0.00007 0.00000 -0.00142 -0.00147 1.88922 A7 1.77925 0.00037 0.00000 0.00956 0.00947 1.78872 A8 1.99354 -0.00018 0.00000 -0.00248 -0.00236 1.99118 A9 1.78287 0.00081 0.00000 -0.00360 -0.00371 1.77916 A10 1.95431 0.00018 0.00000 -0.00181 -0.00181 1.95250 A11 1.96716 -0.00079 0.00000 -0.00137 -0.00130 1.96585 A12 1.97207 -0.00030 0.00000 0.00032 0.00031 1.97238 A13 1.82313 0.00039 0.00000 -0.00970 -0.00980 1.81332 A14 1.93442 0.00003 0.00000 -0.00146 -0.00136 1.93306 A15 1.93883 0.00017 0.00000 0.01319 0.01310 1.95193 A16 2.00716 -0.00007 0.00000 0.00057 0.00054 2.00770 A17 1.79505 -0.00065 0.00000 0.00112 0.00122 1.79627 A18 1.95720 0.00011 0.00000 -0.00324 -0.00326 1.95394 A19 1.94381 -0.00002 0.00000 0.00223 0.00173 1.94554 A20 1.91098 0.00008 0.00000 -0.00549 -0.00541 1.90557 A21 1.93713 -0.00034 0.00000 0.00502 0.00509 1.94222 A22 1.88256 0.00041 0.00000 -0.01214 -0.01201 1.87056 A23 1.90765 0.00007 0.00000 0.01068 0.01078 1.91842 A24 1.87979 -0.00019 0.00000 -0.00092 -0.00094 1.87886 A25 2.05298 -0.00011 0.00000 0.00193 0.00183 2.05480 A26 2.28353 0.00046 0.00000 0.00071 0.00075 2.28428 A27 1.90422 0.00000 0.00000 0.00039 0.00039 1.90461 A28 1.99526 0.00037 0.00000 -0.00134 -0.00143 1.99383 A29 2.36366 -0.00022 0.00000 0.00049 0.00054 2.36420 A30 1.90965 0.00003 0.00000 -0.00026 -0.00025 1.90940 A31 1.85671 0.00019 0.00000 -0.00050 -0.00049 1.85622 A32 1.98624 -0.00035 0.00000 -0.00197 -0.00189 1.98434 A33 1.86596 0.00040 0.00000 0.00454 0.00438 1.87034 A34 1.88289 0.00001 0.00000 -0.00125 -0.00128 1.88161 A35 1.90237 0.00017 0.00000 0.00106 0.00114 1.90351 A36 1.96551 -0.00037 0.00000 -0.00171 -0.00170 1.96381 A37 1.89620 0.00013 0.00000 0.00118 0.00112 1.89732 A38 1.99531 -0.00023 0.00000 -0.00112 -0.00109 1.99422 A39 1.83856 0.00015 0.00000 0.00107 0.00106 1.83963 A40 1.97620 -0.00013 0.00000 -0.00190 -0.00184 1.97436 A41 1.87780 0.00022 0.00000 -0.00010 -0.00013 1.87767 A42 1.87099 -0.00009 0.00000 0.00114 0.00113 1.87212 A43 1.83899 -0.00003 0.00000 0.00007 0.00006 1.83906 A44 2.30024 0.00002 0.00000 -0.00014 -0.00014 2.30011 A45 2.14388 0.00001 0.00000 0.00007 0.00007 2.14395 A46 1.84175 -0.00004 0.00000 -0.00022 -0.00023 1.84152 A47 2.29762 0.00004 0.00000 0.00018 0.00019 2.29781 A48 2.14374 0.00000 0.00000 0.00004 0.00004 2.14378 A49 1.92973 0.00005 0.00000 0.00007 0.00007 1.92981 D1 -1.09868 0.00047 0.00000 0.03538 0.03539 -1.06329 D2 3.07324 0.00010 0.00000 0.03262 0.03262 3.10586 D3 0.93798 0.00002 0.00000 0.03597 0.03598 0.97395 D4 1.01988 0.00009 0.00000 0.04461 0.04459 1.06447 D5 -1.09139 -0.00027 0.00000 0.04185 0.04183 -1.04956 D6 3.05653 -0.00035 0.00000 0.04520 0.04518 3.10171 D7 3.10261 0.00010 0.00000 0.04104 0.04107 -3.13951 D8 0.99134 -0.00026 0.00000 0.03828 0.03831 1.02965 D9 -1.14392 -0.00034 0.00000 0.04163 0.04166 -1.10227 D10 0.21141 -0.00032 0.00000 -0.05281 -0.05283 0.15858 D11 2.29192 0.00023 0.00000 -0.07004 -0.07008 2.22183 D12 -1.91833 -0.00016 0.00000 -0.07157 -0.07155 -1.98988 D13 -1.90817 -0.00009 0.00000 -0.06503 -0.06501 -1.97317 D14 0.17234 0.00047 0.00000 -0.08227 -0.08226 0.09008 D15 2.24528 0.00008 0.00000 -0.08379 -0.08373 2.16155 D16 2.28230 0.00026 0.00000 -0.06336 -0.06341 2.21890 D17 -1.92038 0.00081 0.00000 -0.08060 -0.08066 -2.00104 D18 0.15257 0.00042 0.00000 -0.08212 -0.08213 0.07044 D19 1.01393 -0.00041 0.00000 0.00217 0.00202 1.01596 D20 -1.78127 -0.00179 0.00000 -0.00997 -0.01008 -1.79135 D21 -3.13094 -0.00030 0.00000 0.00416 0.00411 -3.12683 D22 0.35704 -0.00169 0.00000 -0.00798 -0.00799 0.34905 D23 -0.88444 -0.00123 0.00000 0.00188 0.00188 -0.88256 D24 2.60354 -0.00262 0.00000 -0.01026 -0.01022 2.59333 D25 -1.45449 0.00178 0.00000 0.00504 0.00518 -1.44931 D26 2.60274 0.00203 0.00000 0.00748 0.00757 2.61031 D27 0.55338 0.00217 0.00000 0.00601 0.00609 0.55947 D28 0.44160 0.00232 0.00000 0.01362 0.01363 0.45524 D29 -1.78435 0.00257 0.00000 0.01607 0.01602 -1.76833 D30 2.44947 0.00271 0.00000 0.01459 0.01454 2.46401 D31 2.67885 0.00163 0.00000 0.01020 0.01027 2.68911 D32 0.45289 0.00188 0.00000 0.01265 0.01265 0.46555 D33 -1.59647 0.00202 0.00000 0.01117 0.01117 -1.58530 D34 0.83352 -0.00036 0.00000 0.04058 0.04054 0.87407 D35 -1.26384 -0.00072 0.00000 0.05377 0.05374 -1.21009 D36 2.98023 -0.00075 0.00000 0.05586 0.05581 3.03604 D37 3.00489 -0.00018 0.00000 0.03425 0.03424 3.03914 D38 0.90754 -0.00053 0.00000 0.04743 0.04745 0.95498 D39 -1.13159 -0.00057 0.00000 0.04952 0.04952 -1.08207 D40 -1.09011 0.00012 0.00000 0.03871 0.03873 -1.05137 D41 3.09572 -0.00023 0.00000 0.05189 0.05194 -3.13553 D42 1.05660 -0.00027 0.00000 0.05398 0.05401 1.11060 D43 -1.06727 0.00055 0.00000 -0.00383 -0.00368 -1.07095 D44 1.86663 0.00181 0.00000 -0.01177 -0.01166 1.85497 D45 3.09181 0.00028 0.00000 0.00452 0.00458 3.09639 D46 -0.25747 0.00154 0.00000 -0.00341 -0.00340 -0.26087 D47 0.95902 0.00063 0.00000 0.00744 0.00747 0.96648 D48 -2.39027 0.00189 0.00000 -0.00050 -0.00051 -2.39078 D49 2.65869 0.00156 0.00000 0.00649 0.00640 2.66509 D50 -1.55365 0.00150 0.00000 0.00348 0.00341 -1.55024 D51 0.62781 0.00108 0.00000 0.00335 0.00322 0.63103 D52 0.71705 0.00137 0.00000 0.01180 0.01181 0.72886 D53 2.78789 0.00131 0.00000 0.00879 0.00882 2.79671 D54 -1.31383 0.00090 0.00000 0.00866 0.00863 -1.30520 D55 -1.44911 0.00182 0.00000 0.01218 0.01216 -1.43695 D56 0.62173 0.00175 0.00000 0.00916 0.00917 0.63090 D57 2.80319 0.00134 0.00000 0.00903 0.00898 2.81217 D58 0.11143 -0.00038 0.00000 -0.01156 -0.01155 0.09988 D59 -2.87612 -0.00127 0.00000 -0.00580 -0.00577 -2.88189 D60 2.97772 0.00081 0.00000 -0.00192 -0.00193 2.97579 D61 -0.00982 -0.00008 0.00000 0.00384 0.00384 -0.00598 D62 2.84101 0.00126 0.00000 0.00824 0.00818 2.84919 D63 -0.28692 0.00117 0.00000 0.00840 0.00836 -0.27856 D64 0.02338 -0.00001 0.00000 -0.00335 -0.00334 0.02004 D65 -3.10455 -0.00010 0.00000 -0.00318 -0.00316 -3.10771 D66 -2.94837 -0.00111 0.00000 0.00485 0.00489 -2.94348 D67 0.18064 -0.00111 0.00000 0.00515 0.00519 0.18582 D68 -0.00736 0.00013 0.00000 -0.00291 -0.00293 -0.01028 D69 3.12166 0.00013 0.00000 -0.00261 -0.00263 3.11902 D70 0.57441 -0.00186 0.00000 -0.01687 -0.01691 0.55749 D71 2.81120 -0.00216 0.00000 -0.01887 -0.01887 2.79233 D72 -1.40779 -0.00221 0.00000 -0.01865 -0.01864 -1.42643 D73 -1.42592 -0.00237 0.00000 -0.01915 -0.01919 -1.44510 D74 0.81087 -0.00267 0.00000 -0.02115 -0.02114 0.78973 D75 2.87507 -0.00272 0.00000 -0.02093 -0.02092 2.85416 D76 2.76840 -0.00226 0.00000 -0.01721 -0.01727 2.75112 D77 -1.27800 -0.00257 0.00000 -0.01921 -0.01923 -1.29723 D78 0.78620 -0.00261 0.00000 -0.01899 -0.01900 0.76720 D79 0.02271 -0.00014 0.00000 0.00071 0.00073 0.02344 D80 -3.10772 -0.00014 0.00000 0.00045 0.00047 -3.10725 D81 -0.02828 0.00009 0.00000 0.00145 0.00144 -0.02684 D82 3.10116 0.00018 0.00000 0.00130 0.00128 3.10244 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.110393 0.001800 NO RMS Displacement 0.023445 0.001200 NO Predicted change in Energy=-1.984600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036594 -0.147762 0.144142 2 6 0 0.050522 0.058184 1.689982 3 6 0 2.491579 0.086791 0.707835 4 6 0 1.419876 0.010287 -0.437816 5 1 0 -0.451105 -1.115964 -0.102940 6 1 0 -0.685260 0.614265 -0.269439 7 1 0 1.657944 -0.856615 -1.040869 8 1 0 1.496490 0.883748 -1.073670 9 6 0 0.966955 -1.046834 2.112458 10 6 0 2.171377 -1.083650 1.576954 11 1 0 3.489921 0.091659 0.297949 12 1 0 -0.901411 0.006339 2.195502 13 6 0 2.242994 1.305558 1.656851 14 1 0 2.655441 1.031317 2.619681 15 1 0 2.732564 2.215083 1.334000 16 6 0 0.722624 1.472123 1.791635 17 1 0 0.433473 2.039686 2.665295 18 1 0 0.374999 2.019138 0.923229 19 6 0 2.783034 -2.411872 1.830123 20 6 0 0.681199 -2.352817 2.756904 21 8 0 1.831823 -3.123480 2.566274 22 8 0 3.830807 -2.874433 1.513512 23 8 0 -0.281368 -2.760997 3.321964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561929 0.000000 3 C 2.600850 2.631385 0.000000 4 C 1.576375 2.530800 1.570642 0.000000 5 H 1.081797 2.201095 3.280756 2.209333 0.000000 6 H 1.082822 2.165625 3.365353 2.196529 1.753923 7 H 2.185905 3.298213 2.154746 1.082529 2.322727 8 H 2.213013 3.226476 2.190685 1.083103 2.955383 9 C 2.385311 1.496462 2.362742 2.797596 2.631285 10 C 2.793558 2.411344 1.492591 2.412623 3.114562 11 H 3.537978 3.710571 1.079222 2.198422 4.141347 12 H 2.231532 1.079081 3.705671 3.510378 2.597148 13 C 3.097894 2.522692 1.564550 2.596706 4.027257 14 H 3.842599 2.932052 2.138722 3.452160 4.655546 15 H 3.829757 3.460099 2.231543 3.118270 4.826637 16 C 2.432010 1.568846 2.494587 2.755644 3.415442 17 H 3.370771 2.241481 3.446918 3.836762 4.289956 18 H 2.339197 2.130384 2.874069 2.641911 3.400638 19 C 3.989865 3.686114 2.754595 3.587284 3.984440 20 C 3.493425 2.710904 3.664403 4.041799 3.315211 21 O 4.267622 3.750187 3.767613 4.360591 4.045563 22 O 4.926123 4.787685 3.348357 4.235786 4.903050 23 O 4.121585 3.274339 4.757394 4.970935 3.803277 6 7 8 9 10 6 H 0.000000 7 H 2.872142 0.000000 8 H 2.340821 1.748144 0.000000 9 C 3.341033 3.233747 3.762840 0.000000 10 C 3.801638 2.677341 3.369262 1.318617 0.000000 11 H 4.245844 2.459227 2.546078 3.309678 2.180771 12 H 2.547985 4.215339 4.148164 2.146360 3.318539 13 C 3.572555 3.506418 2.861981 2.714701 2.391616 14 H 4.436353 4.237796 3.873730 2.725247 2.407214 15 H 4.100629 4.028665 3.016157 3.789918 3.354936 16 C 2.639334 3.784299 3.025727 2.551033 2.945665 17 H 3.449065 4.860405 4.055373 3.180697 3.736311 18 H 2.126093 3.711279 2.556259 3.341387 3.644396 19 C 5.059123 3.453584 4.576933 2.289363 1.484047 20 C 4.453037 4.197110 5.080684 1.484102 2.285541 21 O 5.324257 4.263847 5.423976 2.294864 2.292370 22 O 5.978695 3.913794 5.125082 3.449710 2.442261 23 O 4.945068 5.140225 5.980514 2.441223 3.445941 11 12 13 14 15 11 H 0.000000 12 H 4.784536 0.000000 13 C 2.207939 3.444619 0.000000 14 H 2.640029 3.725816 1.082757 0.000000 15 H 2.481113 4.338953 1.082196 1.749350 0.000000 16 C 3.434343 2.224662 1.535394 2.148430 2.191182 17 H 4.329089 2.477320 2.197788 2.440498 2.662505 18 H 3.716033 2.701714 2.129978 3.009013 2.401092 19 C 3.019092 4.422259 3.760446 3.534860 4.653751 20 C 4.462157 2.895763 4.127109 3.920309 5.205619 21 O 4.269860 4.171786 4.540098 4.235981 5.552485 22 O 3.223584 5.581921 4.473703 4.226106 5.209754 23 O 5.612926 3.051478 5.067729 4.847648 6.147939 16 17 18 19 20 16 C 0.000000 17 H 1.081211 0.000000 18 H 1.083604 1.743168 0.000000 19 C 4.396838 5.102383 5.123958 0.000000 20 C 3.945076 4.400436 4.750802 2.297851 0.000000 21 O 4.790610 5.350090 5.591820 1.397536 1.397926 22 O 5.350766 6.084163 6.019808 1.188290 3.426096 23 O 4.611855 4.897832 5.388361 3.426082 1.188460 21 22 23 21 O 0.000000 22 O 2.272943 0.000000 23 O 2.273331 4.493701 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 -1.541300 0.772660 1.381280 2 6 0 -1.118833 1.286755 -0.031819 3 6 0 -1.065126 -1.343995 -0.053100 4 6 0 -1.635229 -0.799073 1.305193 5 1 0 -0.837652 1.083780 2.141786 6 1 0 -2.510281 1.190112 1.624823 7 1 0 -1.037736 -1.229907 2.098449 8 1 0 -2.654707 -1.138953 1.440316 9 6 0 0.213829 0.634938 -0.228149 10 6 0 0.266884 -0.681510 -0.174298 11 1 0 -1.040127 -2.422927 -0.052015 12 1 0 -1.056016 2.361245 -0.108899 13 6 0 -1.850262 -0.778374 -1.282511 14 1 0 -1.156121 -0.777750 -2.113492 15 1 0 -2.705253 -1.378226 -1.565911 16 6 0 -2.233289 0.670350 -0.947959 17 1 0 -2.465842 1.260978 -1.823227 18 1 0 -3.125867 0.639570 -0.334317 19 6 0 1.679619 -1.112431 -0.029795 20 6 0 1.588767 1.182039 -0.115083 21 8 0 2.427752 0.067951 -0.019650 22 8 0 2.172413 -2.188613 0.075182 23 8 0 1.994740 2.298652 -0.086791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849176 0.8035978 0.6139517 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2941949524 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698605119 A.U. after 12 cycles Convg = 0.7271D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883870 0.001602299 -0.001914779 2 6 0.000910042 0.000765496 0.000832039 3 6 0.002503209 0.000625036 0.002704489 4 6 -0.000798245 -0.001267107 -0.000647631 5 1 0.001035079 -0.000495067 0.000650717 6 1 -0.000639492 -0.001325320 -0.001062884 7 1 0.000025113 0.001338088 -0.001973314 8 1 -0.000788897 0.000672102 0.001447284 9 6 -0.001901809 -0.002684730 -0.002988076 10 6 -0.005944877 -0.002187823 -0.005220052 11 1 0.000556862 -0.002929117 0.001212043 12 1 -0.001807079 0.000900585 -0.003320887 13 6 0.001516496 -0.002356656 0.001678875 14 1 0.002544285 0.004689046 0.000195676 15 1 -0.002476298 -0.000474646 -0.005045612 16 6 -0.000919261 0.000090010 -0.001341824 17 1 0.002364947 -0.004588986 0.003819881 18 1 -0.002055301 0.004205665 0.004146342 19 6 0.002449729 0.001827087 0.003411624 20 6 0.000658867 0.001747367 0.003783942 21 8 0.000269616 0.000236395 0.000523268 22 8 -0.000212525 -0.000189687 -0.000434786 23 8 -0.000174332 -0.000200038 -0.000456334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944877 RMS 0.002263433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002654736 RMS 0.001015058 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 Eigenvalues --- 0.00443 0.00524 0.00644 0.01512 0.01518 Eigenvalues --- 0.02177 0.02351 0.02477 0.03139 0.03280 Eigenvalues --- 0.04588 0.04660 0.04723 0.04796 0.04966 Eigenvalues --- 0.05002 0.05153 0.05714 0.05835 0.06956 Eigenvalues --- 0.07759 0.07768 0.08281 0.08298 0.08999 Eigenvalues --- 0.09152 0.09360 0.09748 0.10993 0.11231 Eigenvalues --- 0.11629 0.12636 0.14330 0.15109 0.21445 Eigenvalues --- 0.22083 0.23096 0.23407 0.23915 0.25125 Eigenvalues --- 0.25595 0.26347 0.27501 0.27865 0.28888 Eigenvalues --- 0.29891 0.33823 0.35221 0.36183 0.36811 Eigenvalues --- 0.36975 0.37124 0.37378 0.37650 0.37800 Eigenvalues --- 0.37837 0.38057 0.38086 0.38310 0.38529 Eigenvalues --- 0.59557 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00433 -0.00207 0.00017 0.00089 0.00391 R6 R7 R8 R9 R10 1 -0.00072 0.00251 0.00297 -0.00216 -0.00068 R11 R12 R13 R14 R15 1 0.00938 -0.00135 0.00055 0.00102 0.00003 R16 R17 R18 R19 R20 1 -0.00082 -0.00067 -0.00028 -0.00340 -0.00034 R21 R22 R23 R24 R25 1 0.00023 0.00049 0.00001 -0.00053 0.00012 A1 A2 A3 A4 A5 1 -0.01184 -0.02116 0.02976 -0.00656 0.00545 A6 A7 A8 A9 A10 1 0.00540 -0.03301 0.00953 0.00743 0.00458 A11 A12 A13 A14 A15 1 0.00876 0.00038 0.02894 0.00232 -0.03861 A16 A17 A18 A19 A20 1 0.00049 -0.00580 0.01138 -0.00297 0.01608 A21 A22 A23 A24 A25 1 -0.01551 0.03524 -0.03328 0.00310 -0.00450 A26 A27 A28 A29 A30 1 -0.00508 -0.00130 0.00252 -0.00020 0.00082 A31 A32 A33 A34 A35 1 0.00111 0.00931 -0.01876 0.00327 -0.00405 A36 A37 A38 A39 A40 1 0.00839 -0.00621 0.00687 -0.00508 0.00907 A41 A42 A43 A44 A45 1 -0.00156 -0.00452 -0.00021 0.00046 -0.00026 A46 A47 A48 A49 D1 1 0.00080 -0.00068 -0.00013 -0.00024 -0.11840 D2 D3 D4 D5 D6 1 -0.10735 -0.11778 -0.14735 -0.13630 -0.14674 D7 D8 D9 D10 D11 1 -0.13452 -0.12347 -0.13391 0.17385 0.22570 D12 D13 D14 D15 D16 1 0.23028 0.21174 0.26359 0.26817 0.20565 D17 D18 D19 D20 D21 1 0.25750 0.26207 -0.00294 0.04214 -0.00957 D22 D23 D24 D25 D26 1 0.03550 0.00228 0.04735 -0.03584 -0.04816 D27 D28 D29 D30 D31 1 -0.04307 -0.06657 -0.07889 -0.07379 -0.05232 D32 D33 D34 D35 D36 1 -0.06464 -0.05954 -0.12959 -0.16954 -0.17542 D37 D38 D39 D40 D41 1 -0.10964 -0.14959 -0.15546 -0.12200 -0.16195 D42 D43 D44 D45 D46 1 -0.16783 0.00806 0.02950 -0.01525 0.00619 D47 D48 D49 D50 D51 1 -0.02559 -0.00415 -0.04168 -0.03159 -0.02851 D52 D53 D54 D55 D56 1 -0.05653 -0.04643 -0.04336 -0.05965 -0.04956 D57 D58 D59 D60 D61 1 -0.04648 0.03995 0.02425 0.00356 -0.01214 D62 D63 D64 D65 D66 1 -0.03157 -0.03154 0.01097 0.01100 -0.01204 D67 D68 D69 D70 D71 1 -0.01300 0.00883 0.00787 0.07813 0.08918 D72 D73 D74 D75 D76 1 0.08791 0.08866 0.09970 0.09844 0.08197 D77 D78 D79 D80 D81 1 0.09302 0.09176 -0.00162 -0.00078 -0.00522 D82 1 -0.00524 RFO step: Lambda0=4.912205734D-03 Lambda=-9.57856812D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.02322032 RMS(Int)= 0.00047548 Iteration 2 RMS(Cart)= 0.00053943 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95162 0.00193 0.00000 0.00139 0.00141 2.95303 R2 2.97892 -0.00113 0.00000 -0.00201 -0.00197 2.97695 R3 2.04430 -0.00010 0.00000 0.00006 0.00006 2.04436 R4 2.04624 -0.00014 0.00000 0.00025 0.00025 2.04649 R5 2.82790 0.00007 0.00000 0.00046 0.00046 2.82837 R6 2.03917 0.00000 0.00000 -0.00017 -0.00017 2.03900 R7 2.96469 0.00027 0.00000 -0.00003 -0.00005 2.96464 R8 2.96808 0.00141 0.00000 0.00006 0.00006 2.96815 R9 2.82059 0.00011 0.00000 -0.00078 -0.00078 2.81981 R10 2.03943 0.00004 0.00000 -0.00015 -0.00015 2.03928 R11 2.95657 0.00062 0.00000 0.00220 0.00220 2.95877 R12 2.04568 0.00003 0.00000 -0.00045 -0.00045 2.04524 R13 2.04677 -0.00036 0.00000 0.00016 0.00016 2.04693 R14 2.49183 0.00008 0.00000 0.00003 0.00002 2.49184 R15 2.80455 -0.00002 0.00000 -0.00005 -0.00005 2.80449 R16 2.80444 -0.00006 0.00000 -0.00029 -0.00029 2.80415 R17 2.04611 -0.00004 0.00000 -0.00020 -0.00020 2.04591 R18 2.04505 -0.00001 0.00000 0.00000 0.00000 2.04506 R19 2.90147 0.00071 0.00000 0.00086 0.00083 2.90231 R20 2.04319 0.00005 0.00000 -0.00005 -0.00005 2.04314 R21 2.04772 -0.00054 0.00000 0.00008 0.00008 2.04780 R22 2.64096 0.00000 0.00000 0.00024 0.00025 2.64121 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64170 0.00004 0.00000 -0.00007 -0.00006 2.64163 R25 2.24586 -0.00001 0.00000 0.00002 0.00002 2.24588 A1 1.87614 0.00031 0.00000 -0.00226 -0.00271 1.87343 A2 1.94489 -0.00018 0.00000 -0.00776 -0.00766 1.93723 A3 1.89508 0.00038 0.00000 0.00954 0.00967 1.90475 A4 1.93846 -0.00043 0.00000 -0.00266 -0.00258 1.93588 A5 1.91976 0.00001 0.00000 0.00209 0.00220 1.92196 A6 1.88922 -0.00007 0.00000 0.00142 0.00138 1.89060 A7 1.78872 0.00029 0.00000 -0.00802 -0.00810 1.78062 A8 1.99118 -0.00016 0.00000 0.00147 0.00159 1.99277 A9 1.77916 0.00090 0.00000 0.00434 0.00422 1.78338 A10 1.95250 0.00021 0.00000 0.00227 0.00226 1.95476 A11 1.96585 -0.00085 0.00000 0.00024 0.00032 1.96617 A12 1.97238 -0.00031 0.00000 -0.00077 -0.00078 1.97160 A13 1.81332 0.00043 0.00000 0.01135 0.01124 1.82456 A14 1.93306 0.00004 0.00000 0.00137 0.00147 1.93452 A15 1.95193 0.00013 0.00000 -0.01397 -0.01406 1.93788 A16 2.00770 -0.00006 0.00000 -0.00110 -0.00114 2.00657 A17 1.79627 -0.00071 0.00000 -0.00142 -0.00130 1.79497 A18 1.95394 0.00015 0.00000 0.00340 0.00337 1.95731 A19 1.94554 -0.00001 0.00000 -0.00141 -0.00192 1.94362 A20 1.90557 0.00011 0.00000 0.00551 0.00560 1.91117 A21 1.94222 -0.00039 0.00000 -0.00523 -0.00517 1.93704 A22 1.87056 0.00047 0.00000 0.01240 0.01253 1.88308 A23 1.91842 0.00003 0.00000 -0.01114 -0.01105 1.90738 A24 1.87886 -0.00019 0.00000 0.00080 0.00079 1.87964 A25 2.05480 -0.00011 0.00000 -0.00221 -0.00230 2.05250 A26 2.28428 0.00045 0.00000 0.00129 0.00134 2.28562 A27 1.90461 -0.00002 0.00000 -0.00021 -0.00019 1.90441 A28 1.99383 0.00038 0.00000 0.00218 0.00208 1.99591 A29 2.36420 -0.00023 0.00000 -0.00020 -0.00017 2.36403 A30 1.90940 0.00004 0.00000 0.00030 0.00028 1.90968 A31 1.85622 0.00014 0.00000 0.00159 0.00160 1.85782 A32 1.98434 -0.00033 0.00000 0.00077 0.00084 1.98519 A33 1.87034 0.00042 0.00000 -0.00387 -0.00401 1.86633 A34 1.88161 0.00005 0.00000 0.00113 0.00111 1.88272 A35 1.90351 0.00014 0.00000 -0.00048 -0.00039 1.90312 A36 1.96381 -0.00038 0.00000 0.00087 0.00087 1.96468 A37 1.89732 0.00010 0.00000 -0.00039 -0.00043 1.89689 A38 1.99422 -0.00022 0.00000 0.00026 0.00029 1.99451 A39 1.83963 0.00017 0.00000 -0.00073 -0.00074 1.83888 A40 1.97436 -0.00007 0.00000 0.00057 0.00062 1.97498 A41 1.87767 0.00017 0.00000 0.00131 0.00128 1.87894 A42 1.87212 -0.00010 0.00000 -0.00104 -0.00104 1.87107 A43 1.83906 -0.00003 0.00000 -0.00018 -0.00018 1.83888 A44 2.30011 0.00002 0.00000 0.00023 0.00023 2.30034 A45 2.14395 0.00001 0.00000 -0.00006 -0.00006 2.14390 A46 1.84152 -0.00003 0.00000 0.00005 0.00004 1.84156 A47 2.29781 0.00004 0.00000 -0.00002 -0.00001 2.29779 A48 2.14378 -0.00001 0.00000 -0.00003 -0.00003 2.14375 A49 1.92981 0.00005 0.00000 0.00003 0.00002 1.92983 D1 -1.06329 0.00033 0.00000 -0.03478 -0.03477 -1.09807 D2 3.10586 -0.00003 0.00000 -0.03306 -0.03306 3.07281 D3 0.97395 -0.00016 0.00000 -0.03578 -0.03577 0.93818 D4 1.06447 -0.00010 0.00000 -0.04435 -0.04437 1.02010 D5 -1.04956 -0.00046 0.00000 -0.04263 -0.04265 -1.09221 D6 3.10171 -0.00060 0.00000 -0.04534 -0.04536 3.05635 D7 -3.13951 -0.00006 0.00000 -0.04121 -0.04118 3.10250 D8 1.02965 -0.00042 0.00000 -0.03949 -0.03946 0.99018 D9 -1.10227 -0.00055 0.00000 -0.04220 -0.04217 -1.14444 D10 0.15858 -0.00008 0.00000 0.05275 0.05273 0.21131 D11 2.22183 0.00057 0.00000 0.07068 0.07064 2.29248 D12 -1.98988 0.00017 0.00000 0.07197 0.07199 -1.91788 D13 -1.97317 0.00020 0.00000 0.06545 0.06547 -1.90770 D14 0.09008 0.00085 0.00000 0.08338 0.08339 0.17346 D15 2.16155 0.00045 0.00000 0.08467 0.08474 2.24629 D16 2.21890 0.00055 0.00000 0.06402 0.06397 2.28287 D17 -2.00104 0.00120 0.00000 0.08195 0.08189 -1.91915 D18 0.07044 0.00080 0.00000 0.08324 0.08324 0.15367 D19 1.01596 -0.00042 0.00000 -0.00266 -0.00281 1.01315 D20 -1.79135 -0.00174 0.00000 0.00216 0.00206 -1.78928 D21 -3.12683 -0.00032 0.00000 -0.00467 -0.00473 -3.13156 D22 0.34905 -0.00165 0.00000 0.00015 0.00014 0.34919 D23 -0.88256 -0.00128 0.00000 -0.00359 -0.00359 -0.88615 D24 2.59333 -0.00260 0.00000 0.00123 0.00127 2.59460 D25 -1.44931 0.00185 0.00000 -0.00240 -0.00226 -1.45157 D26 2.61031 0.00204 0.00000 -0.00305 -0.00297 2.60735 D27 0.55947 0.00218 0.00000 -0.00144 -0.00136 0.55810 D28 0.45524 0.00233 0.00000 -0.00926 -0.00924 0.44599 D29 -1.76833 0.00251 0.00000 -0.00990 -0.00995 -1.77828 D30 2.46401 0.00265 0.00000 -0.00829 -0.00834 2.45567 D31 2.68911 0.00163 0.00000 -0.00656 -0.00650 2.68261 D32 0.46555 0.00181 0.00000 -0.00721 -0.00720 0.45834 D33 -1.58530 0.00195 0.00000 -0.00560 -0.00560 -1.59090 D34 0.87407 -0.00054 0.00000 -0.04182 -0.04186 0.83221 D35 -1.21009 -0.00096 0.00000 -0.05549 -0.05552 -1.26561 D36 3.03604 -0.00102 0.00000 -0.05751 -0.05755 2.97849 D37 3.03914 -0.00032 0.00000 -0.03530 -0.03530 3.00384 D38 0.95498 -0.00075 0.00000 -0.04897 -0.04896 0.90602 D39 -1.08207 -0.00080 0.00000 -0.05099 -0.05100 -1.13307 D40 -1.05137 0.00000 0.00000 -0.04032 -0.04028 -1.09165 D41 -3.13553 -0.00043 0.00000 -0.05399 -0.05394 3.09371 D42 1.11060 -0.00048 0.00000 -0.05601 -0.05598 1.05463 D43 -1.07095 0.00056 0.00000 0.00508 0.00523 -1.06572 D44 1.85497 0.00185 0.00000 0.02062 0.02073 1.87570 D45 3.09639 0.00026 0.00000 -0.00389 -0.00383 3.09257 D46 -0.26087 0.00154 0.00000 0.01165 0.01167 -0.24921 D47 0.96648 0.00060 0.00000 -0.00649 -0.00645 0.96003 D48 -2.39078 0.00189 0.00000 0.00904 0.00904 -2.38174 D49 2.66509 0.00149 0.00000 -0.00093 -0.00102 2.66407 D50 -1.55024 0.00145 0.00000 0.00196 0.00189 -1.54835 D51 0.63103 0.00106 0.00000 0.00071 0.00057 0.63161 D52 0.72886 0.00131 0.00000 -0.00766 -0.00766 0.72120 D53 2.79671 0.00127 0.00000 -0.00478 -0.00475 2.79197 D54 -1.30520 0.00087 0.00000 -0.00603 -0.00606 -1.31126 D55 -1.43695 0.00176 0.00000 -0.00728 -0.00730 -1.44425 D56 0.63090 0.00171 0.00000 -0.00440 -0.00439 0.62652 D57 2.81217 0.00132 0.00000 -0.00565 -0.00570 2.80648 D58 0.09988 -0.00034 0.00000 0.01081 0.01082 0.11070 D59 -2.88189 -0.00125 0.00000 -0.00057 -0.00055 -2.88244 D60 2.97579 0.00080 0.00000 0.00736 0.00735 2.98314 D61 -0.00598 -0.00011 0.00000 -0.00403 -0.00402 -0.01000 D62 2.84919 0.00123 0.00000 -0.00177 -0.00183 2.84736 D63 -0.27856 0.00113 0.00000 -0.00225 -0.00230 -0.28086 D64 0.02004 0.00002 0.00000 0.00307 0.00307 0.02311 D65 -3.10771 -0.00009 0.00000 0.00258 0.00260 -3.10511 D66 -2.94348 -0.00112 0.00000 -0.01169 -0.01164 -2.95512 D67 0.18582 -0.00113 0.00000 -0.01160 -0.01156 0.17426 D68 -0.01028 0.00015 0.00000 0.00350 0.00348 -0.00680 D69 3.11902 0.00014 0.00000 0.00358 0.00356 3.12259 D70 0.55749 -0.00183 0.00000 0.01277 0.01273 0.57022 D71 2.79233 -0.00210 0.00000 0.01324 0.01324 2.80557 D72 -1.42643 -0.00216 0.00000 0.01315 0.01316 -1.41327 D73 -1.44510 -0.00229 0.00000 0.01318 0.01314 -1.43196 D74 0.78973 -0.00256 0.00000 0.01364 0.01365 0.80339 D75 2.85416 -0.00262 0.00000 0.01356 0.01357 2.86773 D76 2.75112 -0.00220 0.00000 0.01152 0.01146 2.76258 D77 -1.29723 -0.00247 0.00000 0.01199 0.01198 -1.28525 D78 0.76720 -0.00253 0.00000 0.01190 0.01189 0.77909 D79 0.02344 -0.00014 0.00000 -0.00148 -0.00146 0.02198 D80 -3.10725 -0.00013 0.00000 -0.00156 -0.00153 -3.10879 D81 -0.02684 0.00008 0.00000 -0.00079 -0.00080 -0.02764 D82 3.10244 0.00018 0.00000 -0.00035 -0.00038 3.10206 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.117218 0.001800 NO RMS Displacement 0.023232 0.001200 NO Predicted change in Energy=-2.238481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033431 -0.164989 0.145150 2 6 0 0.051138 0.060178 1.689203 3 6 0 2.492021 0.079450 0.705141 4 6 0 1.416272 0.033745 -0.438405 5 1 0 -0.409204 -1.153615 -0.082378 6 1 0 -0.710560 0.563537 -0.283260 7 1 0 1.659740 -0.794587 -1.091051 8 1 0 1.477521 0.943113 -1.023723 9 6 0 0.964927 -1.045725 2.115932 10 6 0 2.165884 -1.089607 1.573204 11 1 0 3.489753 0.077212 0.293962 12 1 0 -0.900885 0.015759 2.195070 13 6 0 2.248708 1.298467 1.657115 14 1 0 2.652110 1.019017 2.622156 15 1 0 2.746026 2.205566 1.339314 16 6 0 0.727823 1.472562 1.781166 17 1 0 0.435189 2.050154 2.647026 18 1 0 0.386269 2.012049 0.905617 19 6 0 2.776115 -2.417165 1.832340 20 6 0 0.678015 -2.348083 2.767102 21 8 0 1.825887 -3.122631 2.575882 22 8 0 3.822058 -2.883569 1.515318 23 8 0 -0.283494 -2.751084 3.337677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562674 0.000000 3 C 2.598317 2.631855 0.000000 4 C 1.575332 2.528044 1.570676 0.000000 5 H 1.081829 2.196294 3.249268 2.206568 0.000000 6 H 1.082954 2.173514 3.386415 2.197309 1.754930 7 H 2.188929 3.323858 2.164009 1.082292 2.329560 8 H 2.208423 3.189688 2.182681 1.083189 2.973572 9 C 2.378318 1.496706 2.363972 2.809556 2.594695 10 C 2.780511 2.409899 1.492178 2.422892 3.062046 11 H 3.534633 3.710938 1.079140 2.199449 4.105903 12 H 2.233231 1.078992 3.706179 3.507811 2.606906 13 C 3.104174 2.522638 1.565713 2.585280 4.012859 14 H 3.840516 2.924864 2.140879 3.444574 4.626714 15 H 3.843298 3.462302 2.233173 3.105694 4.822943 16 C 2.436725 1.568818 2.492185 2.733249 3.415030 17 H 3.374293 2.241635 3.447484 3.814225 4.292643 18 H 2.343919 2.129817 2.865191 2.604033 3.410329 19 C 3.976487 3.685541 2.753974 3.607272 3.925425 20 C 3.485209 2.711930 3.665409 4.061207 3.275414 21 O 4.255957 3.750495 3.767855 4.383654 3.992369 22 O 4.912518 4.787037 3.347367 4.256238 4.842412 23 O 4.116144 3.276070 4.758744 4.990317 3.776835 6 7 8 9 10 6 H 0.000000 7 H 2.848745 0.000000 8 H 2.340953 1.748524 0.000000 9 C 3.339626 3.290983 3.751755 0.000000 10 C 3.801746 2.727906 3.368950 1.318626 0.000000 11 H 4.267591 2.455044 2.556396 3.309880 2.179577 12 H 2.545271 4.244061 4.108215 2.148085 3.318678 13 C 3.614200 3.504307 2.812098 2.711797 2.390983 14 H 4.467265 4.249925 3.831169 2.714039 2.404789 15 H 4.156560 4.010935 2.964259 3.787656 3.354018 16 C 2.675281 3.775984 2.951231 2.551481 2.945501 17 H 3.479849 4.854409 3.973209 3.185459 3.742526 18 H 2.171325 3.672276 2.460855 3.339115 3.637715 19 C 5.051460 3.524949 4.597272 2.289470 1.483895 20 C 4.439637 4.273462 5.083457 1.484075 2.285368 21 O 5.310000 4.346699 5.441397 2.294852 2.292193 22 O 5.971771 3.979023 5.156266 3.449870 2.442246 23 O 4.927502 5.217055 5.980808 2.441201 3.445768 11 12 13 14 15 11 H 0.000000 12 H 4.784945 0.000000 13 C 2.211299 3.443061 0.000000 14 H 2.647476 3.716545 1.082650 0.000000 15 H 2.485112 4.339071 1.082197 1.749972 0.000000 16 C 3.433225 2.224024 1.535834 2.148452 2.192184 17 H 4.331255 2.475505 2.198592 2.445117 2.659743 18 H 3.708009 2.702708 2.131344 3.011089 2.407072 19 C 3.016256 4.423915 3.756965 3.527965 4.649045 20 C 4.461429 2.899637 4.122678 3.905819 5.201055 21 O 4.267857 4.174901 4.535308 4.223510 5.546661 22 O 3.219993 5.583401 4.470455 4.221854 5.204624 23 O 5.612561 3.056491 5.063121 4.831501 6.143274 16 17 18 19 20 16 C 0.000000 17 H 1.081185 0.000000 18 H 1.083647 1.742513 0.000000 19 C 4.396373 5.108873 5.117433 0.000000 20 C 3.946122 4.406572 4.749842 2.297950 0.000000 21 O 4.790941 5.356941 5.588133 1.397666 1.397891 22 O 5.349845 6.090424 6.011943 1.188290 3.426181 23 O 4.613531 4.903610 5.389891 3.426185 1.188471 21 22 23 21 O 0.000000 22 O 2.273026 0.000000 23 O 2.273294 4.493785 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 -1.524698 0.772587 1.386264 2 6 0 -1.113957 1.290377 -0.029764 3 6 0 -1.068197 -1.340964 -0.054484 4 6 0 -1.666393 -0.793444 1.290657 5 1 0 -0.788133 1.049146 2.128789 6 1 0 -2.472486 1.216051 1.665240 7 1 0 -1.126681 -1.255581 2.107049 8 1 0 -2.703879 -1.094599 1.369574 9 6 0 0.217284 0.635420 -0.227141 10 6 0 0.265310 -0.680982 -0.167521 11 1 0 -1.043816 -2.419827 -0.052790 12 1 0 -1.051131 2.364812 -0.106342 13 6 0 -1.844807 -0.770088 -1.288354 14 1 0 -1.144558 -0.761407 -2.114009 15 1 0 -2.697036 -1.368967 -1.581952 16 6 0 -2.231147 0.675876 -0.943801 17 1 0 -2.470579 1.270924 -1.814176 18 1 0 -3.120378 0.640049 -0.325516 19 6 0 1.676520 -1.117202 -0.025597 20 6 0 1.594273 1.177523 -0.115313 21 8 0 2.429134 0.060504 -0.018484 22 8 0 2.165597 -2.195065 0.079515 23 8 0 2.004461 2.292659 -0.089222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866358 0.8031252 0.6136318 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3724671216 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698831848 A.U. after 12 cycles Convg = 0.8331D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002851473 0.001160685 -0.001699776 2 6 0.001021524 0.000635730 0.000772049 3 6 0.002266650 0.000796060 0.002651989 4 6 -0.000647652 -0.000804735 -0.000654599 5 1 0.000499033 -0.000131213 0.000182463 6 1 -0.000254448 -0.000802021 -0.000624229 7 1 0.000026734 0.000925272 -0.001216800 8 1 -0.000662919 0.000151276 0.000776228 9 6 -0.001824812 -0.002612090 -0.003115517 10 6 -0.005599496 -0.002211905 -0.005142168 11 1 0.000547916 -0.002601541 0.001240607 12 1 -0.001784816 0.000605018 -0.003312722 13 6 0.001285606 -0.002580590 0.001778830 14 1 0.002616558 0.004745712 0.000234514 15 1 -0.002478887 -0.000459796 -0.005143578 16 6 -0.001068365 0.000146028 -0.001447145 17 1 0.002344087 -0.004649833 0.003947318 18 1 -0.002038050 0.004320431 0.004068122 19 6 0.002343194 0.001759562 0.003297427 20 6 0.000671774 0.001759387 0.003767038 21 8 0.000267167 0.000231953 0.000507902 22 8 -0.000206603 -0.000184282 -0.000417901 23 8 -0.000175667 -0.000199107 -0.000450050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599496 RMS 0.002207799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002664848 RMS 0.000994747 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Eigenvalues --- 0.00442 0.00541 0.00621 0.01512 0.01518 Eigenvalues --- 0.02174 0.02350 0.02479 0.03139 0.03281 Eigenvalues --- 0.04587 0.04662 0.04723 0.04796 0.04963 Eigenvalues --- 0.05002 0.05152 0.05716 0.05836 0.06956 Eigenvalues --- 0.07758 0.07766 0.08281 0.08298 0.08997 Eigenvalues --- 0.09149 0.09361 0.09748 0.11003 0.11230 Eigenvalues --- 0.11630 0.12632 0.14348 0.15122 0.21451 Eigenvalues --- 0.22076 0.23095 0.23377 0.23904 0.25051 Eigenvalues --- 0.25593 0.26333 0.27483 0.27824 0.28821 Eigenvalues --- 0.29886 0.33814 0.35216 0.36191 0.36811 Eigenvalues --- 0.36974 0.37123 0.37378 0.37651 0.37799 Eigenvalues --- 0.37835 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59524 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00438 -0.00223 0.00019 0.00090 0.00359 R6 R7 R8 R9 R10 1 -0.00070 0.00199 0.00245 -0.00232 -0.00064 R11 R12 R13 R14 R15 1 0.00888 -0.00138 0.00057 0.00078 -0.00001 R16 R17 R18 R19 R20 1 -0.00087 -0.00067 -0.00022 -0.00265 -0.00030 R21 R22 R23 R24 R25 1 0.00029 0.00061 0.00001 -0.00046 0.00011 A1 A2 A3 A4 A5 1 -0.01439 -0.02104 0.03090 -0.00618 0.00641 A6 A7 A8 A9 A10 1 0.00503 -0.03298 0.00972 0.00735 0.00489 A11 A12 A13 A14 A15 1 0.00880 -0.00014 0.02958 0.00322 -0.04038 A16 A17 A18 A19 A20 1 -0.00031 -0.00475 0.01113 -0.00668 0.01706 A21 A22 A23 A24 A25 1 -0.01533 0.03697 -0.03323 0.00306 -0.00556 A26 A27 A28 A29 A30 1 -0.00385 -0.00118 0.00238 -0.00005 0.00086 A31 A32 A33 A34 A35 1 0.00199 0.00881 -0.01911 0.00305 -0.00289 A36 A37 A38 A39 A40 1 0.00755 -0.00641 0.00654 -0.00464 0.00854 A41 A42 A43 A44 A45 1 -0.00062 -0.00467 -0.00031 0.00052 -0.00022 A46 A47 A48 A49 D1 1 0.00066 -0.00059 -0.00007 -0.00020 -0.11858 D2 D3 D4 D5 D6 1 -0.10805 -0.11802 -0.14799 -0.13746 -0.14743 D7 D8 D9 D10 D11 1 -0.13507 -0.12454 -0.13451 0.17462 0.22740 D12 D13 D14 D15 D16 1 0.23254 0.21332 0.26611 0.27125 0.20684 D17 D18 D19 D20 D21 1 0.25963 0.26477 -0.00446 0.03883 -0.01065 D22 D23 D24 D25 D26 1 0.03264 0.00083 0.04412 -0.03207 -0.04327 D27 D28 D29 D30 D31 1 -0.03808 -0.06279 -0.07399 -0.06880 -0.04851 D32 D33 D34 D35 D36 1 -0.05971 -0.05452 -0.13138 -0.17204 -0.17830 D37 D38 D39 D40 D41 1 -0.11100 -0.15166 -0.15792 -0.12398 -0.16464 D42 D43 D44 D45 D46 1 -0.17090 0.01001 0.03348 -0.01478 0.00869 D47 D48 D49 D50 D51 1 -0.02509 -0.00162 -0.03715 -0.02698 -0.02560 D52 D53 D54 D55 D56 1 -0.05259 -0.04243 -0.04105 -0.05527 -0.04510 D57 D58 D59 D60 D61 1 -0.04372 0.03960 0.02235 0.00493 -0.01231 D62 D63 D64 D65 D66 1 -0.03012 -0.03006 0.01100 0.01106 -0.01371 D67 D68 D69 D70 D71 1 -0.01454 0.00908 0.00824 0.07406 0.08411 D72 D73 D74 D75 D76 1 0.08296 0.08310 0.09315 0.09200 0.07644 D77 D78 D79 D80 D81 1 0.08648 0.08534 -0.00185 -0.00111 -0.00509 D82 1 -0.00515 RFO step: Lambda0=5.545364658D-03 Lambda=-9.19154827D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.128 Iteration 1 RMS(Cart)= 0.02303413 RMS(Int)= 0.00048473 Iteration 2 RMS(Cart)= 0.00054980 RMS(Int)= 0.00007563 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95303 0.00175 0.00000 0.00138 0.00141 2.95444 R2 2.97695 -0.00103 0.00000 -0.00243 -0.00239 2.97456 R3 2.04436 -0.00009 0.00000 0.00006 0.00006 2.04442 R4 2.04649 -0.00013 0.00000 0.00025 0.00025 2.04673 R5 2.82837 0.00004 0.00000 0.00003 0.00003 2.82839 R6 2.03900 0.00000 0.00000 -0.00014 -0.00014 2.03886 R7 2.96464 0.00026 0.00000 -0.00034 -0.00037 2.96427 R8 2.96815 0.00127 0.00000 -0.00040 -0.00040 2.96775 R9 2.81981 0.00009 0.00000 -0.00086 -0.00087 2.81894 R10 2.03928 0.00004 0.00000 -0.00013 -0.00013 2.03915 R11 2.95877 0.00054 0.00000 0.00169 0.00169 2.96046 R12 2.04524 0.00003 0.00000 -0.00046 -0.00046 2.04477 R13 2.04693 -0.00033 0.00000 0.00017 0.00017 2.04711 R14 2.49184 0.00007 0.00000 -0.00015 -0.00017 2.49167 R15 2.80449 -0.00002 0.00000 -0.00007 -0.00008 2.80442 R16 2.80415 -0.00006 0.00000 -0.00029 -0.00029 2.80387 R17 2.04591 -0.00004 0.00000 -0.00020 -0.00020 2.04572 R18 2.04506 -0.00001 0.00000 0.00003 0.00003 2.04509 R19 2.90231 0.00064 0.00000 0.00155 0.00153 2.90384 R20 2.04314 0.00004 0.00000 -0.00004 -0.00004 2.04311 R21 2.04780 -0.00049 0.00000 0.00009 0.00009 2.04789 R22 2.64121 0.00000 0.00000 0.00028 0.00028 2.64149 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64163 0.00004 0.00000 -0.00001 -0.00001 2.64162 R25 2.24588 -0.00001 0.00000 0.00001 0.00001 2.24590 A1 1.87343 0.00032 0.00000 -0.00244 -0.00286 1.87057 A2 1.93723 -0.00015 0.00000 -0.00796 -0.00786 1.92936 A3 1.90475 0.00030 0.00000 0.00969 0.00983 1.91458 A4 1.93588 -0.00038 0.00000 -0.00266 -0.00259 1.93329 A5 1.92196 -0.00001 0.00000 0.00237 0.00248 1.92444 A6 1.89060 -0.00007 0.00000 0.00123 0.00119 1.89179 A7 1.78062 0.00032 0.00000 -0.00719 -0.00727 1.77335 A8 1.99277 -0.00017 0.00000 0.00096 0.00109 1.99386 A9 1.78338 0.00083 0.00000 0.00517 0.00505 1.78843 A10 1.95476 0.00019 0.00000 0.00265 0.00263 1.95740 A11 1.96617 -0.00080 0.00000 -0.00075 -0.00066 1.96551 A12 1.97160 -0.00029 0.00000 -0.00120 -0.00121 1.97039 A13 1.82456 0.00036 0.00000 0.01213 0.01202 1.83658 A14 1.93452 0.00004 0.00000 0.00193 0.00203 1.93655 A15 1.93788 0.00016 0.00000 -0.01514 -0.01524 1.92264 A16 2.00657 -0.00007 0.00000 -0.00178 -0.00183 2.00474 A17 1.79497 -0.00063 0.00000 -0.00080 -0.00066 1.79432 A18 1.95731 0.00012 0.00000 0.00321 0.00318 1.96049 A19 1.94362 -0.00001 0.00000 -0.00271 -0.00322 1.94041 A20 1.91117 0.00008 0.00000 0.00590 0.00600 1.91717 A21 1.93704 -0.00034 0.00000 -0.00529 -0.00526 1.93179 A22 1.88308 0.00040 0.00000 0.01325 0.01339 1.89647 A23 1.90738 0.00005 0.00000 -0.01129 -0.01121 1.89616 A24 1.87964 -0.00018 0.00000 0.00080 0.00079 1.88044 A25 2.05250 -0.00009 0.00000 -0.00274 -0.00281 2.04969 A26 2.28562 0.00044 0.00000 0.00277 0.00281 2.28843 A27 1.90441 -0.00001 0.00000 -0.00010 -0.00008 1.90434 A28 1.99591 0.00035 0.00000 0.00264 0.00254 1.99845 A29 2.36403 -0.00022 0.00000 -0.00025 -0.00026 2.36377 A30 1.90968 0.00003 0.00000 0.00030 0.00028 1.90996 A31 1.85782 0.00013 0.00000 0.00218 0.00219 1.86001 A32 1.98519 -0.00034 0.00000 -0.00026 -0.00020 1.98499 A33 1.86633 0.00046 0.00000 -0.00298 -0.00311 1.86322 A34 1.88272 0.00005 0.00000 0.00129 0.00126 1.88398 A35 1.90312 0.00013 0.00000 0.00005 0.00014 1.90326 A36 1.96468 -0.00038 0.00000 -0.00012 -0.00014 1.96454 A37 1.89689 0.00011 0.00000 0.00026 0.00024 1.89714 A38 1.99451 -0.00023 0.00000 -0.00066 -0.00064 1.99388 A39 1.83888 0.00017 0.00000 -0.00034 -0.00036 1.83852 A40 1.97498 -0.00009 0.00000 -0.00029 -0.00024 1.97474 A41 1.87894 0.00016 0.00000 0.00185 0.00181 1.88075 A42 1.87107 -0.00008 0.00000 -0.00067 -0.00067 1.87041 A43 1.83888 -0.00003 0.00000 -0.00023 -0.00023 1.83865 A44 2.30034 0.00002 0.00000 0.00027 0.00027 2.30061 A45 2.14390 0.00001 0.00000 -0.00004 -0.00004 2.14386 A46 1.84156 -0.00003 0.00000 -0.00006 -0.00007 1.84149 A47 2.29779 0.00004 0.00000 0.00008 0.00009 2.29788 A48 2.14375 -0.00001 0.00000 -0.00002 -0.00002 2.14374 A49 1.92983 0.00004 0.00000 0.00007 0.00006 1.92989 D1 -1.09807 0.00045 0.00000 -0.03380 -0.03380 -1.13186 D2 3.07281 0.00010 0.00000 -0.03282 -0.03282 3.03999 D3 0.93818 -0.00001 0.00000 -0.03532 -0.03532 0.90287 D4 1.02010 0.00010 0.00000 -0.04339 -0.04341 0.97669 D5 -1.09221 -0.00025 0.00000 -0.04241 -0.04244 -1.13465 D6 3.05635 -0.00036 0.00000 -0.04492 -0.04493 3.01142 D7 3.10250 0.00012 0.00000 -0.04060 -0.04057 3.06192 D8 0.99018 -0.00024 0.00000 -0.03962 -0.03960 0.95059 D9 -1.14444 -0.00035 0.00000 -0.04212 -0.04209 -1.18653 D10 0.21131 -0.00030 0.00000 0.05202 0.05199 0.26330 D11 2.29248 0.00024 0.00000 0.07060 0.07056 2.36303 D12 -1.91788 -0.00013 0.00000 0.07206 0.07208 -1.84581 D13 -1.90770 -0.00009 0.00000 0.06493 0.06495 -1.84275 D14 0.17346 0.00045 0.00000 0.08351 0.08351 0.25698 D15 2.24629 0.00008 0.00000 0.08497 0.08503 2.33132 D16 2.28287 0.00024 0.00000 0.06355 0.06350 2.34637 D17 -1.91915 0.00079 0.00000 0.08213 0.08207 -1.83708 D18 0.15367 0.00042 0.00000 0.08360 0.08359 0.23726 D19 1.01315 -0.00039 0.00000 -0.00375 -0.00390 1.00925 D20 -1.78928 -0.00174 0.00000 -0.00329 -0.00339 -1.79267 D21 -3.13156 -0.00030 0.00000 -0.00568 -0.00574 -3.13730 D22 0.34919 -0.00165 0.00000 -0.00521 -0.00522 0.34397 D23 -0.88615 -0.00121 0.00000 -0.00570 -0.00571 -0.89186 D24 2.59460 -0.00256 0.00000 -0.00523 -0.00520 2.58940 D25 -1.45157 0.00182 0.00000 0.00230 0.00244 -1.44913 D26 2.60735 0.00202 0.00000 0.00298 0.00306 2.61041 D27 0.55810 0.00214 0.00000 0.00438 0.00446 0.56256 D28 0.44599 0.00231 0.00000 -0.00355 -0.00353 0.44246 D29 -1.77828 0.00252 0.00000 -0.00287 -0.00292 -1.78119 D30 2.45567 0.00264 0.00000 -0.00147 -0.00152 2.45415 D31 2.68261 0.00164 0.00000 -0.00156 -0.00150 2.68111 D32 0.45834 0.00185 0.00000 -0.00088 -0.00088 0.45746 D33 -1.59090 0.00196 0.00000 0.00051 0.00051 -1.59039 D34 0.83221 -0.00034 0.00000 -0.04249 -0.04252 0.78969 D35 -1.26561 -0.00070 0.00000 -0.05661 -0.05663 -1.32224 D36 2.97849 -0.00074 0.00000 -0.05883 -0.05887 2.91962 D37 3.00384 -0.00017 0.00000 -0.03579 -0.03578 2.96806 D38 0.90602 -0.00052 0.00000 -0.04991 -0.04989 0.85613 D39 -1.13307 -0.00057 0.00000 -0.05213 -0.05212 -1.18519 D40 -1.09165 0.00013 0.00000 -0.04137 -0.04133 -1.13299 D41 3.09371 -0.00022 0.00000 -0.05549 -0.05544 3.03827 D42 1.05463 -0.00027 0.00000 -0.05771 -0.05768 0.99695 D43 -1.06572 0.00052 0.00000 0.00647 0.00663 -1.05909 D44 1.87570 0.00175 0.00000 0.02630 0.02641 1.90211 D45 3.09257 0.00026 0.00000 -0.00348 -0.00341 3.08916 D46 -0.24921 0.00149 0.00000 0.01635 0.01638 -0.23283 D47 0.96003 0.00058 0.00000 -0.00590 -0.00586 0.95417 D48 -2.38174 0.00182 0.00000 0.01393 0.01392 -2.36782 D49 2.66407 0.00151 0.00000 0.00491 0.00482 2.66888 D50 -1.54835 0.00146 0.00000 0.00779 0.00772 -1.54064 D51 0.63161 0.00108 0.00000 0.00523 0.00509 0.63669 D52 0.72120 0.00135 0.00000 -0.00256 -0.00256 0.71864 D53 2.79197 0.00130 0.00000 0.00032 0.00034 2.79231 D54 -1.31126 0.00092 0.00000 -0.00224 -0.00228 -1.31354 D55 -1.44425 0.00177 0.00000 -0.00166 -0.00167 -1.44592 D56 0.62652 0.00172 0.00000 0.00122 0.00123 0.62775 D57 2.80648 0.00134 0.00000 -0.00134 -0.00140 2.80508 D58 0.11070 -0.00037 0.00000 0.01013 0.01015 0.12085 D59 -2.88244 -0.00125 0.00000 -0.00444 -0.00440 -2.88684 D60 2.98314 0.00079 0.00000 0.01044 0.01043 2.99357 D61 -0.01000 -0.00009 0.00000 -0.00413 -0.00412 -0.01412 D62 2.84736 0.00125 0.00000 0.00201 0.00195 2.84931 D63 -0.28086 0.00114 0.00000 0.00128 0.00124 -0.27962 D64 0.02311 0.00000 0.00000 0.00290 0.00290 0.02601 D65 -3.10511 -0.00010 0.00000 0.00217 0.00219 -3.10292 D66 -2.95512 -0.00108 0.00000 -0.01551 -0.01545 -2.97057 D67 0.17426 -0.00109 0.00000 -0.01527 -0.01522 0.15904 D68 -0.00680 0.00014 0.00000 0.00383 0.00382 -0.00298 D69 3.12259 0.00013 0.00000 0.00407 0.00405 3.12664 D70 0.57022 -0.00188 0.00000 0.00686 0.00681 0.57703 D71 2.80557 -0.00216 0.00000 0.00597 0.00597 2.81154 D72 -1.41327 -0.00221 0.00000 0.00619 0.00619 -1.40708 D73 -1.43196 -0.00233 0.00000 0.00584 0.00580 -1.42616 D74 0.80339 -0.00262 0.00000 0.00495 0.00496 0.80835 D75 2.86773 -0.00266 0.00000 0.00517 0.00518 2.87291 D76 2.76258 -0.00224 0.00000 0.00427 0.00421 2.76679 D77 -1.28525 -0.00252 0.00000 0.00338 0.00337 -1.28188 D78 0.77909 -0.00257 0.00000 0.00360 0.00359 0.78268 D79 0.02198 -0.00014 0.00000 -0.00193 -0.00191 0.02006 D80 -3.10879 -0.00013 0.00000 -0.00215 -0.00212 -3.11091 D81 -0.02764 0.00009 0.00000 -0.00039 -0.00040 -0.02804 D82 3.10206 0.00018 0.00000 0.00025 0.00023 3.10229 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.125523 0.001800 NO RMS Displacement 0.023039 0.001200 NO Predicted change in Energy=-2.605409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029522 -0.180574 0.143664 2 6 0 0.050924 0.061102 1.686196 3 6 0 2.491650 0.070614 0.701073 4 6 0 1.412734 0.057922 -0.440041 5 1 0 -0.366601 -1.187002 -0.065877 6 1 0 -0.732784 0.514373 -0.298540 7 1 0 1.659809 -0.728163 -1.141361 8 1 0 1.459409 1.000875 -0.971229 9 6 0 0.961146 -1.046038 2.117363 10 6 0 2.158747 -1.096736 1.568072 11 1 0 3.489022 0.060145 0.289327 12 1 0 -0.902072 0.024011 2.190662 13 6 0 2.254321 1.290483 1.654934 14 1 0 2.652748 1.008860 2.621294 15 1 0 2.756461 2.195276 1.338079 16 6 0 0.732899 1.471049 1.773011 17 1 0 0.439766 2.053587 2.635358 18 1 0 0.394557 2.007739 0.894439 19 6 0 2.769561 -2.421872 1.837174 20 6 0 0.674682 -2.343266 2.778796 21 8 0 1.820958 -3.120604 2.589379 22 8 0 3.814678 -2.891267 1.521847 23 8 0 -0.285207 -2.740760 3.355936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563420 0.000000 3 C 2.594245 2.632053 0.000000 4 C 1.574069 2.524959 1.570466 0.000000 5 H 1.081862 2.191312 3.215495 2.203603 0.000000 6 H 1.083085 2.181474 3.404867 2.198094 1.755819 7 H 2.192027 3.347615 2.173607 1.082047 2.339559 8 H 2.203571 3.151018 2.174282 1.083282 2.990114 9 C 2.371907 1.496720 2.365425 2.821875 2.559164 10 C 2.767095 2.407792 1.491717 2.433575 3.009206 11 H 3.529776 3.711033 1.079072 2.200671 4.067846 12 H 2.234591 1.078917 3.706534 3.504293 2.616342 13 C 3.108680 2.523354 1.566606 2.572236 3.996042 14 H 3.840310 2.922695 2.143247 3.437105 4.599909 15 H 3.851362 3.463497 2.233850 3.087975 4.812941 16 C 2.442113 1.568623 2.490677 2.712324 3.414036 17 H 3.379385 2.241004 3.447298 3.793075 4.295149 18 H 2.352068 2.129403 2.861406 2.572801 3.421686 19 C 3.965634 3.684962 2.753261 3.629885 3.870661 20 C 3.480957 2.713639 3.666759 4.083054 3.242434 21 O 4.248479 3.751269 3.768209 4.409882 3.946469 22 O 4.901543 4.786371 3.346164 4.279726 4.786281 23 O 4.115656 3.278941 4.760573 5.012491 3.758935 6 7 8 9 10 6 H 0.000000 7 H 2.824667 0.000000 8 H 2.344122 1.748907 0.000000 9 C 3.337794 3.347904 3.738653 0.000000 10 C 3.800114 2.779535 3.367061 1.318537 0.000000 11 H 4.286672 2.452410 2.567742 3.309912 2.177888 12 H 2.542683 4.269821 4.065515 2.149875 3.318479 13 C 3.652561 3.499663 2.759074 2.710254 2.390710 14 H 4.497974 4.261543 3.785544 2.708888 2.405587 15 H 4.204614 3.987074 2.905484 3.786364 3.353729 16 C 2.711969 3.766863 2.877453 2.550766 2.944242 17 H 3.514513 4.846673 3.892987 3.185566 3.744132 18 H 2.219062 3.637376 2.372426 3.337982 3.633719 19 C 5.044723 3.601648 4.617231 2.289495 1.483744 20 C 4.429115 4.352776 5.085446 1.484033 2.285200 21 O 5.298560 4.434881 5.458502 2.294755 2.291989 22 O 5.965870 4.051562 5.187628 3.449950 2.442251 23 O 4.914409 5.297104 5.980625 2.441217 3.445603 11 12 13 14 15 11 H 0.000000 12 H 4.785195 0.000000 13 C 2.214295 3.442931 0.000000 14 H 2.652826 3.713774 1.082546 0.000000 15 H 2.489038 4.338911 1.082216 1.750708 0.000000 16 C 3.433393 2.222944 1.536644 2.149192 2.192823 17 H 4.333086 2.473350 2.199129 2.447232 2.658963 18 H 3.706076 2.701225 2.133432 3.013174 2.410513 19 C 3.012286 4.425854 3.752368 3.521138 4.644063 20 C 4.460308 2.904489 4.118550 3.895421 5.196906 21 O 4.264955 4.178813 4.529755 4.212526 5.540713 22 O 3.214964 5.585149 4.465362 4.215431 5.198703 23 O 5.611949 3.063062 5.059005 4.819848 6.139050 16 17 18 19 20 16 C 0.000000 17 H 1.081166 0.000000 18 H 1.083697 1.742109 0.000000 19 C 4.393967 5.108304 5.113790 0.000000 20 C 3.945123 4.405460 4.749791 2.298118 0.000000 21 O 4.788905 5.355563 5.586354 1.397815 1.397885 22 O 5.346985 6.089460 6.007590 1.188290 3.426339 23 O 4.613191 4.902100 5.391595 3.426358 1.188478 21 22 23 21 O 0.000000 22 O 2.273134 0.000000 23 O 2.273284 4.493950 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 -1.512491 0.771299 1.390367 2 6 0 -1.108758 1.294164 -0.026635 3 6 0 -1.071339 -1.337472 -0.054824 4 6 0 -1.701024 -0.787134 1.274456 5 1 0 -0.747270 1.012229 2.116188 6 1 0 -2.438380 1.238995 1.701916 7 1 0 -1.224316 -1.278175 2.112582 8 1 0 -2.752297 -1.047829 1.293503 9 6 0 0.221319 0.636388 -0.222594 10 6 0 0.263654 -0.679866 -0.157613 11 1 0 -1.046719 -2.416261 -0.052491 12 1 0 -1.046086 2.368688 -0.101012 13 6 0 -1.838084 -0.762331 -1.294005 14 1 0 -1.132754 -0.750266 -2.115146 15 1 0 -2.689576 -1.358812 -1.594610 16 6 0 -2.224906 0.683019 -0.943854 17 1 0 -2.462825 1.281510 -1.812255 18 1 0 -3.115021 0.646726 -0.326782 19 6 0 1.673289 -1.122266 -0.020831 20 6 0 1.600754 1.172811 -0.114143 21 8 0 2.430997 0.052362 -0.017329 22 8 0 2.158248 -2.202124 0.082869 23 8 0 2.015849 2.286203 -0.091019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884110 0.8024080 0.6131468 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4274524074 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699081981 A.U. after 12 cycles Convg = 0.9783D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002891024 0.000856515 -0.001712614 2 6 0.001020471 0.000506840 0.000743270 3 6 0.002175686 0.000989075 0.002432966 4 6 -0.000718374 -0.000471037 -0.000590860 5 1 -0.000032045 0.000186247 -0.000351895 6 1 0.000118163 -0.000259030 -0.000239297 7 1 0.000007588 0.000413968 -0.000512934 8 1 -0.000562626 -0.000382230 -0.000022945 9 6 -0.001715829 -0.002518622 -0.003085766 10 6 -0.005077241 -0.002146283 -0.004840452 11 1 0.000539700 -0.002236117 0.001258600 12 1 -0.001729852 0.000308704 -0.003250837 13 6 0.001082392 -0.002773874 0.001929642 14 1 0.002637320 0.004738164 0.000255664 15 1 -0.002436312 -0.000461247 -0.005146581 16 6 -0.001257428 0.000229535 -0.001431114 17 1 0.002307807 -0.004659364 0.003983618 18 1 -0.002004918 0.004380725 0.004115077 19 6 0.002186992 0.001687046 0.003121033 20 6 0.000675989 0.001758441 0.003692605 21 8 0.000258614 0.000229527 0.000481686 22 8 -0.000196524 -0.000179117 -0.000392424 23 8 -0.000170595 -0.000197866 -0.000436440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146581 RMS 0.002145981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002691367 RMS 0.000992866 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 64 65 66 Eigenvalues --- 0.00483 0.00555 0.00642 0.01512 0.01518 Eigenvalues --- 0.02170 0.02348 0.02479 0.03140 0.03282 Eigenvalues --- 0.04586 0.04661 0.04723 0.04796 0.04964 Eigenvalues --- 0.05002 0.05161 0.05717 0.05837 0.06956 Eigenvalues --- 0.07757 0.07765 0.08280 0.08298 0.08995 Eigenvalues --- 0.09150 0.09361 0.09748 0.11022 0.11229 Eigenvalues --- 0.11633 0.12636 0.14383 0.15149 0.21468 Eigenvalues --- 0.22074 0.23096 0.23362 0.23893 0.24960 Eigenvalues --- 0.25592 0.26322 0.27471 0.27802 0.28752 Eigenvalues --- 0.29886 0.33808 0.35215 0.36206 0.36812 Eigenvalues --- 0.36974 0.37124 0.37379 0.37653 0.37800 Eigenvalues --- 0.37835 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59495 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00617 -0.00914 0.00025 0.00069 0.00086 R6 R7 R8 R9 R10 1 -0.00051 -0.00174 -0.00063 -0.00268 -0.00047 R11 R12 R13 R14 R15 1 0.00592 -0.00154 0.00051 -0.00029 -0.00013 R16 R17 R18 R19 R20 1 -0.00094 -0.00060 0.00013 0.00572 -0.00010 R21 R22 R23 R24 R25 1 0.00003 0.00082 0.00001 -0.00021 0.00005 A1 A2 A3 A4 A5 1 -0.01060 -0.02672 0.03427 -0.00916 0.00907 A6 A7 A8 A9 A10 1 0.00357 -0.02513 0.00424 0.01755 0.00864 A11 A12 A13 A14 A15 1 -0.00244 -0.00410 0.03946 0.00762 -0.05044 A16 A17 A18 A19 A20 1 -0.00615 -0.00269 0.01036 -0.01218 0.02042 A21 A22 A23 A24 A25 1 -0.01774 0.04586 -0.03722 0.00193 -0.00960 A26 A27 A28 A29 A30 1 0.00720 -0.00049 0.00823 -0.00260 0.00084 A31 A32 A33 A34 A35 1 0.00635 0.00017 -0.01023 0.00410 0.00007 A36 A37 A38 A39 A40 1 -0.00009 0.00057 -0.00197 -0.00051 -0.00103 A41 A42 A43 A44 A45 1 0.00659 -0.00310 -0.00057 0.00072 -0.00014 A46 A47 A48 A49 D1 1 0.00001 0.00007 -0.00006 0.00006 -0.11259 D2 D3 D4 D5 D6 1 -0.10891 -0.11805 -0.14591 -0.14223 -0.15136 D7 D8 D9 D10 D11 1 -0.13645 -0.13277 -0.14190 0.17312 0.23613 D12 D13 D14 D15 D16 1 0.24038 0.21766 0.28066 0.28491 0.21320 D17 D18 D19 D20 D21 1 0.27620 0.28045 -0.01343 -0.00114 -0.01944 D22 D23 D24 D25 D26 1 -0.00714 -0.01975 -0.00746 0.01013 0.01255 D27 D28 D29 D30 D31 1 0.01774 -0.01056 -0.00814 -0.00296 -0.00422 D32 D33 D34 D35 D36 1 -0.00180 0.00338 -0.14169 -0.18946 -0.19651 D37 D38 D39 D40 D41 1 -0.11881 -0.16658 -0.17363 -0.13656 -0.18433 D42 D43 D44 D45 D46 1 -0.19138 0.02286 0.07584 -0.01141 0.04157 D47 D48 D49 D50 D51 1 -0.01891 0.03408 0.01415 0.02354 0.01593 D52 D53 D54 D55 D56 1 -0.00959 -0.00020 -0.00782 -0.00610 0.00330 D57 D58 D59 D60 D61 1 -0.00432 0.03336 -0.00538 0.02555 -0.01319 D62 D63 D64 D65 D66 1 -0.00315 -0.00495 0.00990 0.00810 -0.04007 D67 D68 D69 D70 D71 1 -0.03982 0.01160 0.01185 0.02197 0.01903 D72 D73 D74 D75 D76 1 0.01891 0.01984 0.01690 0.01678 0.01471 D77 D78 D79 D80 D81 1 0.01177 0.01165 -0.00509 -0.00532 -0.00232 D82 1 -0.00072 RFO step: Lambda0=4.835049897D-03 Lambda=-9.31582061D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.02290068 RMS(Int)= 0.00048302 Iteration 2 RMS(Cart)= 0.00054563 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95444 0.00187 0.00000 0.00185 0.00188 2.95632 R2 2.97456 -0.00107 0.00000 -0.00278 -0.00274 2.97182 R3 2.04442 -0.00010 0.00000 0.00008 0.00008 2.04450 R4 2.04673 -0.00015 0.00000 0.00020 0.00020 2.04694 R5 2.82839 0.00008 0.00000 0.00023 0.00023 2.82862 R6 2.03886 0.00000 0.00000 -0.00015 -0.00015 2.03871 R7 2.96427 0.00027 0.00000 -0.00054 -0.00057 2.96370 R8 2.96775 0.00135 0.00000 -0.00021 -0.00021 2.96754 R9 2.81894 0.00009 0.00000 -0.00081 -0.00082 2.81812 R10 2.03915 0.00004 0.00000 -0.00014 -0.00014 2.03901 R11 2.96046 0.00056 0.00000 0.00175 0.00176 2.96221 R12 2.04477 0.00003 0.00000 -0.00046 -0.00046 2.04431 R13 2.04711 -0.00035 0.00000 0.00015 0.00015 2.04726 R14 2.49167 0.00009 0.00000 -0.00010 -0.00012 2.49155 R15 2.80442 -0.00002 0.00000 -0.00004 -0.00005 2.80437 R16 2.80387 -0.00006 0.00000 -0.00028 -0.00028 2.80359 R17 2.04572 -0.00003 0.00000 -0.00018 -0.00018 2.04554 R18 2.04509 -0.00001 0.00000 0.00004 0.00004 2.04513 R19 2.90384 0.00068 0.00000 0.00178 0.00176 2.90559 R20 2.04311 0.00004 0.00000 -0.00003 -0.00003 2.04308 R21 2.04789 -0.00054 0.00000 0.00001 0.00001 2.04790 R22 2.64149 -0.00001 0.00000 0.00025 0.00026 2.64174 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24555 R24 2.64162 0.00004 0.00000 -0.00006 -0.00006 2.64156 R25 2.24590 -0.00001 0.00000 0.00001 0.00001 2.24591 A1 1.87057 0.00034 0.00000 -0.00313 -0.00356 1.86701 A2 1.92936 -0.00011 0.00000 -0.00805 -0.00797 1.92140 A3 1.91458 0.00028 0.00000 0.01028 0.01042 1.92500 A4 1.93329 -0.00038 0.00000 -0.00276 -0.00270 1.93060 A5 1.92444 -0.00004 0.00000 0.00273 0.00284 1.92728 A6 1.89179 -0.00008 0.00000 0.00106 0.00102 1.89282 A7 1.77335 0.00036 0.00000 -0.00746 -0.00755 1.76581 A8 1.99386 -0.00017 0.00000 0.00122 0.00135 1.99521 A9 1.78843 0.00083 0.00000 0.00533 0.00521 1.79365 A10 1.95740 0.00018 0.00000 0.00262 0.00261 1.96000 A11 1.96551 -0.00083 0.00000 -0.00081 -0.00072 1.96479 A12 1.97039 -0.00028 0.00000 -0.00126 -0.00127 1.96912 A13 1.83658 0.00030 0.00000 0.01190 0.01179 1.84837 A14 1.93655 0.00003 0.00000 0.00231 0.00241 1.93896 A15 1.92264 0.00027 0.00000 -0.01518 -0.01528 1.90736 A16 2.00474 -0.00005 0.00000 -0.00188 -0.00193 2.00281 A17 1.79432 -0.00067 0.00000 -0.00079 -0.00066 1.79366 A18 1.96049 0.00011 0.00000 0.00310 0.00307 1.96356 A19 1.94041 0.00003 0.00000 -0.00366 -0.00418 1.93623 A20 1.91717 0.00004 0.00000 0.00614 0.00624 1.92342 A21 1.93179 -0.00033 0.00000 -0.00533 -0.00531 1.92648 A22 1.89647 0.00035 0.00000 0.01379 0.01394 1.91041 A23 1.89616 0.00011 0.00000 -0.01118 -0.01112 1.88505 A24 1.88044 -0.00018 0.00000 0.00057 0.00057 1.88100 A25 2.04969 -0.00006 0.00000 -0.00290 -0.00298 2.04671 A26 2.28843 0.00042 0.00000 0.00225 0.00229 2.29072 A27 1.90434 -0.00002 0.00000 -0.00014 -0.00012 1.90422 A28 1.99845 0.00034 0.00000 0.00251 0.00241 2.00086 A29 2.36377 -0.00024 0.00000 -0.00079 -0.00077 2.36300 A30 1.90996 0.00004 0.00000 0.00025 0.00024 1.91020 A31 1.86001 0.00009 0.00000 0.00195 0.00196 1.86197 A32 1.98499 -0.00034 0.00000 -0.00002 0.00004 1.98504 A33 1.86322 0.00049 0.00000 -0.00300 -0.00313 1.86009 A34 1.88398 0.00005 0.00000 0.00123 0.00121 1.88519 A35 1.90326 0.00014 0.00000 0.00005 0.00014 1.90340 A36 1.96454 -0.00040 0.00000 -0.00009 -0.00010 1.96444 A37 1.89714 0.00010 0.00000 0.00022 0.00021 1.89735 A38 1.99388 -0.00022 0.00000 -0.00065 -0.00063 1.99324 A39 1.83852 0.00018 0.00000 -0.00012 -0.00014 1.83838 A40 1.97474 -0.00007 0.00000 -0.00038 -0.00034 1.97440 A41 1.88075 0.00014 0.00000 0.00203 0.00199 1.88274 A42 1.87041 -0.00009 0.00000 -0.00091 -0.00091 1.86949 A43 1.83865 -0.00003 0.00000 -0.00018 -0.00017 1.83848 A44 2.30061 0.00002 0.00000 0.00022 0.00022 2.30083 A45 2.14386 0.00001 0.00000 -0.00004 -0.00004 2.14382 A46 1.84149 -0.00003 0.00000 0.00000 -0.00002 1.84148 A47 2.29788 0.00004 0.00000 0.00003 0.00003 2.29792 A48 2.14374 -0.00001 0.00000 -0.00002 -0.00001 2.14373 A49 1.92989 0.00005 0.00000 0.00002 0.00002 1.92991 D1 -1.13186 0.00063 0.00000 -0.03369 -0.03369 -1.16556 D2 3.03999 0.00027 0.00000 -0.03264 -0.03264 3.00734 D3 0.90287 0.00015 0.00000 -0.03537 -0.03536 0.86750 D4 0.97669 0.00031 0.00000 -0.04369 -0.04372 0.93297 D5 -1.13465 -0.00005 0.00000 -0.04264 -0.04266 -1.17731 D6 3.01142 -0.00017 0.00000 -0.04537 -0.04538 2.96603 D7 3.06192 0.00032 0.00000 -0.04089 -0.04087 3.02106 D8 0.95059 -0.00004 0.00000 -0.03984 -0.03982 0.91077 D9 -1.18653 -0.00016 0.00000 -0.04256 -0.04254 -1.22907 D10 0.26330 -0.00057 0.00000 0.05186 0.05182 0.31513 D11 2.36303 -0.00009 0.00000 0.07080 0.07075 2.43379 D12 -1.84581 -0.00050 0.00000 0.07207 0.07208 -1.77373 D13 -1.84275 -0.00042 0.00000 0.06524 0.06525 -1.77750 D14 0.25698 0.00006 0.00000 0.08418 0.08418 0.34116 D15 2.33132 -0.00035 0.00000 0.08545 0.08550 2.41683 D16 2.34637 -0.00005 0.00000 0.06392 0.06386 2.41024 D17 -1.83708 0.00042 0.00000 0.08286 0.08280 -1.75428 D18 0.23726 0.00002 0.00000 0.08413 0.08412 0.32138 D19 1.00925 -0.00038 0.00000 -0.00408 -0.00423 1.00502 D20 -1.79267 -0.00172 0.00000 -0.00069 -0.00078 -1.79346 D21 -3.13730 -0.00027 0.00000 -0.00588 -0.00594 3.13994 D22 0.34397 -0.00162 0.00000 -0.00249 -0.00250 0.34147 D23 -0.89186 -0.00122 0.00000 -0.00606 -0.00607 -0.89794 D24 2.58940 -0.00256 0.00000 -0.00267 -0.00263 2.58677 D25 -1.44913 0.00184 0.00000 0.00331 0.00345 -1.44567 D26 2.61041 0.00202 0.00000 0.00414 0.00422 2.61463 D27 0.56256 0.00214 0.00000 0.00569 0.00577 0.56833 D28 0.44246 0.00237 0.00000 -0.00280 -0.00279 0.43967 D29 -1.78119 0.00255 0.00000 -0.00198 -0.00202 -1.78322 D30 2.45415 0.00267 0.00000 -0.00042 -0.00047 2.45368 D31 2.68111 0.00166 0.00000 -0.00096 -0.00090 2.68022 D32 0.45746 0.00184 0.00000 -0.00013 -0.00013 0.45733 D33 -1.59039 0.00195 0.00000 0.00142 0.00142 -1.58896 D34 0.78969 -0.00015 0.00000 -0.04253 -0.04256 0.74712 D35 -1.32224 -0.00044 0.00000 -0.05689 -0.05692 -1.37916 D36 2.91962 -0.00047 0.00000 -0.05900 -0.05904 2.86058 D37 2.96806 0.00000 0.00000 -0.03566 -0.03564 2.93242 D38 0.85613 -0.00029 0.00000 -0.05001 -0.04999 0.80614 D39 -1.18519 -0.00032 0.00000 -0.05213 -0.05212 -1.23731 D40 -1.13299 0.00035 0.00000 -0.04101 -0.04098 -1.17396 D41 3.03827 0.00006 0.00000 -0.05537 -0.05533 2.98294 D42 0.99695 0.00003 0.00000 -0.05749 -0.05746 0.93949 D43 -1.05909 0.00050 0.00000 0.00694 0.00710 -1.05199 D44 1.90211 0.00162 0.00000 0.02310 0.02321 1.92532 D45 3.08916 0.00028 0.00000 -0.00339 -0.00332 3.08584 D46 -0.23283 0.00140 0.00000 0.01277 0.01280 -0.22003 D47 0.95417 0.00064 0.00000 -0.00562 -0.00558 0.94859 D48 -2.36782 0.00176 0.00000 0.01054 0.01054 -2.35728 D49 2.66888 0.00147 0.00000 0.00462 0.00452 2.67340 D50 -1.54064 0.00140 0.00000 0.00743 0.00735 -1.53328 D51 0.63669 0.00103 0.00000 0.00507 0.00493 0.64162 D52 0.71864 0.00135 0.00000 -0.00256 -0.00256 0.71608 D53 2.79231 0.00128 0.00000 0.00025 0.00027 2.79258 D54 -1.31354 0.00091 0.00000 -0.00211 -0.00215 -1.31570 D55 -1.44592 0.00179 0.00000 -0.00147 -0.00148 -1.44740 D56 0.62775 0.00172 0.00000 0.00134 0.00135 0.62910 D57 2.80508 0.00134 0.00000 -0.00102 -0.00107 2.80401 D58 0.12085 -0.00043 0.00000 0.00995 0.00997 0.13081 D59 -2.88684 -0.00122 0.00000 -0.00187 -0.00184 -2.88868 D60 2.99357 0.00072 0.00000 0.00786 0.00785 3.00142 D61 -0.01412 -0.00007 0.00000 -0.00396 -0.00395 -0.01807 D62 2.84931 0.00124 0.00000 -0.00069 -0.00075 2.84856 D63 -0.27962 0.00113 0.00000 -0.00124 -0.00129 -0.28091 D64 0.02601 -0.00001 0.00000 0.00296 0.00296 0.02897 D65 -3.10292 -0.00011 0.00000 0.00240 0.00242 -3.10050 D66 -2.97057 -0.00098 0.00000 -0.01226 -0.01221 -2.98279 D67 0.15904 -0.00100 0.00000 -0.01218 -0.01213 0.14691 D68 -0.00298 0.00012 0.00000 0.00350 0.00348 0.00051 D69 3.12664 0.00011 0.00000 0.00359 0.00356 3.13020 D70 0.57703 -0.00192 0.00000 0.00622 0.00618 0.58320 D71 2.81154 -0.00219 0.00000 0.00525 0.00525 2.81679 D72 -1.40708 -0.00226 0.00000 0.00522 0.00522 -1.40186 D73 -1.42616 -0.00236 0.00000 0.00549 0.00545 -1.42071 D74 0.80835 -0.00263 0.00000 0.00451 0.00453 0.81288 D75 2.87291 -0.00269 0.00000 0.00449 0.00450 2.87741 D76 2.76679 -0.00226 0.00000 0.00397 0.00390 2.77069 D77 -1.28188 -0.00253 0.00000 0.00299 0.00297 -1.27891 D78 0.78268 -0.00260 0.00000 0.00296 0.00295 0.78563 D79 0.02006 -0.00013 0.00000 -0.00155 -0.00154 0.01853 D80 -3.11091 -0.00011 0.00000 -0.00163 -0.00161 -3.11252 D81 -0.02804 0.00009 0.00000 -0.00067 -0.00068 -0.02872 D82 3.10229 0.00018 0.00000 -0.00018 -0.00021 3.10208 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.128499 0.001800 NO RMS Displacement 0.022914 0.001200 NO Predicted change in Energy= 2.039770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024627 -0.196848 0.142471 2 6 0 0.050948 0.062489 1.683389 3 6 0 2.491205 0.062049 0.697205 4 6 0 1.409156 0.081212 -0.440691 5 1 0 -0.321600 -1.219592 -0.048092 6 1 0 -0.752821 0.462325 -0.314184 7 1 0 1.658806 -0.660164 -1.187908 8 1 0 1.440768 1.053978 -0.916508 9 6 0 0.957819 -1.045490 2.119859 10 6 0 2.152036 -1.103045 1.564066 11 1 0 3.488116 0.043280 0.284831 12 1 0 -0.903084 0.032746 2.186210 13 6 0 2.259856 1.283382 1.652186 14 1 0 2.653689 1.000171 2.619857 15 1 0 2.766481 2.185843 1.335750 16 6 0 0.737810 1.470054 1.764707 17 1 0 0.444419 2.057492 2.623616 18 1 0 0.402158 2.004013 0.883437 19 6 0 2.762375 -2.426650 1.840850 20 6 0 0.670912 -2.338412 2.789426 21 8 0 1.815047 -3.119022 2.600754 22 8 0 3.806152 -2.899417 1.526110 23 8 0 -0.287737 -2.730644 3.372216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564416 0.000000 3 C 2.589241 2.631998 0.000000 4 C 1.572619 2.521269 1.570352 0.000000 5 H 1.081902 2.186448 3.179614 2.200396 0.000000 6 H 1.083193 2.190026 3.421524 2.198953 1.756587 7 H 2.195112 3.369241 2.183605 1.081802 2.352477 8 H 2.198496 3.110324 2.165967 1.083363 3.004864 9 C 2.365472 1.496843 2.366824 2.833651 2.523339 10 C 2.753178 2.405676 1.491283 2.444051 2.954914 11 H 3.523818 3.710857 1.078998 2.202248 4.027360 12 H 2.236351 1.078837 3.706641 3.499916 2.626515 13 C 3.112745 2.524050 1.567535 2.559109 3.977404 14 H 3.839749 2.920699 2.145475 3.429330 4.571395 15 H 3.858941 3.464622 2.234730 3.070432 4.800860 16 C 2.447759 1.568321 2.489263 2.691351 3.412153 17 H 3.384987 2.240287 3.447055 3.771788 4.296987 18 H 2.361137 2.129034 2.858325 2.542543 3.432667 19 C 3.952707 3.684080 2.752286 3.650480 3.812611 20 C 3.475117 2.715142 3.667842 4.102833 3.207546 21 O 4.238709 3.751749 3.768275 4.433580 3.897369 22 O 4.888067 4.785309 3.344615 4.300935 4.726337 23 O 4.113465 3.281529 4.762072 5.032319 3.739376 6 7 8 9 10 6 H 0.000000 7 H 2.799878 0.000000 8 H 2.350463 1.749137 0.000000 9 C 3.335320 3.403114 3.722973 0.000000 10 C 3.796893 2.830685 3.363316 1.318473 0.000000 11 H 4.303482 2.451565 2.579992 3.309857 2.176147 12 H 2.541474 4.292794 4.020375 2.151733 3.318259 13 C 3.690117 3.493532 2.705868 2.708812 2.390486 14 H 4.527934 4.271485 3.738977 2.703831 2.406215 15 H 4.251857 3.961762 2.848035 3.785182 3.353574 16 C 2.749416 3.755529 2.802888 2.550000 2.942980 17 H 3.550861 4.836125 3.812116 3.185255 3.745344 18 H 2.268276 3.601038 2.284968 3.337210 3.630308 19 C 5.034575 3.675828 4.632973 2.289513 1.483595 20 C 4.416281 4.428503 5.082808 1.484009 2.285031 21 O 5.283640 4.519331 5.470388 2.294698 2.291822 22 O 5.955855 4.122043 5.214475 3.450012 2.442231 23 O 4.899070 5.373141 5.975302 2.441219 3.445428 11 12 13 14 15 11 H 0.000000 12 H 4.785185 0.000000 13 C 2.217237 3.442885 0.000000 14 H 2.657867 3.711415 1.082451 0.000000 15 H 2.493144 4.338758 1.082237 1.751419 0.000000 16 C 3.433642 2.221723 1.537573 2.150038 2.193596 17 H 4.334866 2.471171 2.199712 2.449248 2.658392 18 H 3.704854 2.699401 2.135726 3.015336 2.414058 19 C 3.008064 4.427583 3.748661 3.515930 4.640069 20 C 4.458934 2.909248 4.115270 3.886682 5.193599 21 O 4.261786 4.182551 4.525351 4.203741 5.535979 22 O 3.209577 5.586610 4.461248 4.210848 5.193941 23 O 5.611031 3.069460 5.055802 4.810095 6.135738 16 17 18 19 20 16 C 0.000000 17 H 1.081151 0.000000 18 H 1.083703 1.741514 0.000000 19 C 4.391920 5.108148 5.110582 0.000000 20 C 3.944482 4.404857 4.749914 2.298217 0.000000 21 O 4.787383 5.354946 5.584884 1.397950 1.397854 22 O 5.344523 6.089065 6.003651 1.188292 3.426430 23 O 4.613209 4.901296 5.393232 3.426467 1.188485 21 22 23 21 O 0.000000 22 O 2.273232 0.000000 23 O 2.273256 4.494053 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 -1.497928 0.768894 1.395340 2 6 0 -1.103674 1.297765 -0.023200 3 6 0 -1.074504 -1.333880 -0.054908 4 6 0 -1.732906 -0.780063 1.258789 5 1 0 -0.704335 0.972971 2.101792 6 1 0 -2.399680 1.258943 1.741757 7 1 0 -1.320181 -1.297430 2.114526 8 1 0 -2.793242 -0.998805 1.219877 9 6 0 0.225094 0.637323 -0.220006 10 6 0 0.261813 -0.678769 -0.149835 11 1 0 -1.049635 -2.412588 -0.051898 12 1 0 -1.041358 2.372394 -0.095163 13 6 0 -1.833388 -0.754713 -1.298221 14 1 0 -1.124184 -0.739615 -2.115841 15 1 0 -2.684649 -1.348670 -1.604500 16 6 0 -2.219930 0.690263 -0.942192 17 1 0 -2.457042 1.292093 -1.808486 18 1 0 -3.110402 0.654048 -0.325621 19 6 0 1.669749 -1.127216 -0.016919 20 6 0 1.606858 1.168098 -0.113758 21 8 0 2.432489 0.044317 -0.016562 22 8 0 2.150507 -2.209021 0.086087 23 8 0 2.026703 2.279760 -0.092898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904375 0.8018666 0.6127948 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5449481737 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698861691 A.U. after 12 cycles Convg = 0.8524D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002996450 0.000638652 -0.001882425 2 6 0.000980408 0.000355152 0.000760789 3 6 0.002295412 0.001287188 0.002183075 4 6 -0.000948369 -0.000245185 -0.000484791 5 1 -0.000575794 0.000469973 -0.000959925 6 1 0.000460561 0.000324948 0.000139292 7 1 0.000011554 -0.000205520 0.000147731 8 1 -0.000480822 -0.000934211 -0.000968646 9 6 -0.001614790 -0.002440757 -0.003077660 10 6 -0.004615064 -0.002087344 -0.004540628 11 1 0.000540860 -0.001877709 0.001272883 12 1 -0.001682107 0.000011146 -0.003197915 13 6 0.000858470 -0.002992153 0.002149718 14 1 0.002640869 0.004753014 0.000277936 15 1 -0.002396940 -0.000479277 -0.005166414 16 6 -0.001426214 0.000391315 -0.001275815 17 1 0.002280606 -0.004690012 0.004044067 18 1 -0.001973799 0.004452806 0.004265807 19 6 0.002075253 0.001633676 0.002978556 20 6 0.000673388 0.001778917 0.003676259 21 8 0.000257300 0.000230550 0.000461638 22 8 -0.000190540 -0.000176165 -0.000372801 23 8 -0.000166690 -0.000199007 -0.000430732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166414 RMS 0.002132850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002757807 RMS 0.001027772 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 65 66 67 Eigenvalues --- 0.00505 0.00568 0.00660 0.01512 0.01518 Eigenvalues --- 0.02169 0.02347 0.02480 0.03140 0.03285 Eigenvalues --- 0.04587 0.04661 0.04722 0.04795 0.04970 Eigenvalues --- 0.05002 0.05181 0.05716 0.05836 0.06956 Eigenvalues --- 0.07756 0.07764 0.08280 0.08298 0.08994 Eigenvalues --- 0.09153 0.09363 0.09748 0.11033 0.11228 Eigenvalues --- 0.11634 0.12648 0.14401 0.15164 0.21496 Eigenvalues --- 0.22067 0.23096 0.23342 0.23878 0.24846 Eigenvalues --- 0.25589 0.26307 0.27460 0.27794 0.28676 Eigenvalues --- 0.29883 0.33801 0.35213 0.36215 0.36816 Eigenvalues --- 0.36974 0.37124 0.37381 0.37652 0.37800 Eigenvalues --- 0.37834 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59461 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00377 -0.01534 0.00023 0.00043 -0.00493 R6 R7 R8 R9 R10 1 0.00003 -0.00584 -0.00702 -0.00293 0.00003 R11 R12 R13 R14 R15 1 -0.00120 -0.00135 0.00044 -0.00289 -0.00071 R16 R17 R18 R19 R20 1 -0.00089 -0.00037 0.00078 0.01741 0.00022 R21 R22 R23 R24 R25 1 0.00028 0.00137 0.00001 0.00084 -0.00009 A1 A2 A3 A4 A5 1 -0.00043 -0.02738 0.02725 -0.01003 0.00918 A6 A7 A8 A9 A10 1 0.00139 -0.00393 -0.00710 0.02796 0.01217 A11 A12 A13 A14 A15 1 -0.01968 -0.00845 0.04678 0.01105 -0.05406 A16 A17 A18 A19 A20 1 -0.01385 0.00127 0.00720 -0.01542 0.01927 A21 A22 A23 A24 A25 1 -0.01660 0.04502 -0.03325 0.00095 -0.01308 A26 A27 A28 A29 A30 1 0.02968 0.00170 0.01570 -0.00266 0.00064 A31 A32 A33 A34 A35 1 0.01477 -0.01577 0.00560 0.00448 0.00635 A36 A37 A38 A39 A40 1 -0.01326 0.01195 -0.01548 0.00575 -0.01575 A41 A42 A43 A44 A45 1 0.01531 0.00137 -0.00129 0.00119 0.00013 A46 A47 A48 A49 D1 1 -0.00188 0.00180 0.00014 0.00086 -0.07535 D2 D3 D4 D5 D6 1 -0.08394 -0.08862 -0.10321 -0.11181 -0.11649 D7 D8 D9 D10 D11 1 -0.10164 -0.11023 -0.11491 0.12837 0.18783 D12 D13 D14 D15 D16 1 0.19072 0.16747 0.22693 0.22982 0.16627 D17 D18 D19 D20 D21 1 0.22572 0.22862 -0.02353 -0.09605 -0.02836 D22 D23 D24 D25 D26 1 -0.10088 -0.04644 -0.11896 0.06976 0.09292 D27 D28 D29 D30 D31 1 0.09588 0.07219 0.09535 0.09831 0.06473 D32 D33 D34 D35 D36 1 0.08789 0.09085 -0.12373 -0.16798 -0.17496 D37 D38 D39 D40 D41 1 -0.10253 -0.14678 -0.15377 -0.12416 -0.16841 D42 D43 D44 D45 D46 1 -0.17540 0.03762 0.16042 -0.00193 0.12087 D47 D48 D49 D50 D51 1 -0.00392 0.11888 0.09447 0.10066 0.07736 D52 D53 D54 D55 D56 1 0.06203 0.06822 0.04492 0.07406 0.08025 D57 D58 D59 D60 D61 1 0.05695 0.01580 -0.07475 0.07927 -0.01128 D62 D63 D64 D65 D66 1 0.06910 0.06350 0.00382 -0.00178 -0.10485 D67 D68 D69 D70 D71 1 -0.10139 0.01452 0.01798 -0.06320 -0.08615 D72 D73 D74 D75 D76 1 -0.08375 -0.08641 -0.10935 -0.10696 -0.08789 D77 D78 D79 D80 D81 1 -0.11084 -0.10845 -0.01199 -0.01507 0.00571 D82 1 0.01070 RFO step: Lambda0=8.327158931D-03 Lambda=-8.26895500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.170 Iteration 1 RMS(Cart)= 0.02300317 RMS(Int)= 0.00048086 Iteration 2 RMS(Cart)= 0.00054961 RMS(Int)= 0.00007431 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95632 0.00222 0.00000 -0.00152 -0.00148 2.95484 R2 2.97182 -0.00116 0.00000 0.00270 0.00275 2.97457 R3 2.04450 -0.00012 0.00000 -0.00006 -0.00006 2.04444 R4 2.04694 -0.00017 0.00000 -0.00023 -0.00023 2.04671 R5 2.82862 0.00012 0.00000 0.00023 0.00023 2.82885 R6 2.03871 0.00000 0.00000 0.00011 0.00011 2.03882 R7 2.96370 0.00035 0.00000 0.00066 0.00063 2.96433 R8 2.96754 0.00162 0.00000 0.00091 0.00090 2.96843 R9 2.81812 0.00009 0.00000 0.00096 0.00096 2.81907 R10 2.03901 0.00005 0.00000 0.00010 0.00010 2.03912 R11 2.96221 0.00069 0.00000 -0.00127 -0.00127 2.96094 R12 2.04431 0.00004 0.00000 0.00047 0.00047 2.04478 R13 2.04726 -0.00043 0.00000 -0.00015 -0.00015 2.04711 R14 2.49155 0.00012 0.00000 0.00041 0.00040 2.49196 R15 2.80437 -0.00002 0.00000 0.00012 0.00012 2.80449 R16 2.80359 -0.00007 0.00000 0.00030 0.00032 2.80390 R17 2.04554 -0.00003 0.00000 0.00015 0.00015 2.04569 R18 2.04513 -0.00001 0.00000 -0.00008 -0.00008 2.04505 R19 2.90559 0.00074 0.00000 -0.00239 -0.00240 2.90319 R20 2.04308 0.00005 0.00000 0.00003 0.00003 2.04311 R21 2.04790 -0.00066 0.00000 -0.00004 -0.00004 2.04786 R22 2.64174 -0.00002 0.00000 -0.00034 -0.00034 2.64140 R23 2.24555 0.00000 0.00000 0.00000 0.00000 2.24555 R24 2.64156 0.00004 0.00000 -0.00005 -0.00006 2.64150 R25 2.24591 -0.00001 0.00000 0.00000 0.00000 2.24591 A1 1.86701 0.00039 0.00000 0.00333 0.00292 1.86993 A2 1.92140 -0.00008 0.00000 0.00798 0.00806 1.92946 A3 1.92500 0.00027 0.00000 -0.01002 -0.00989 1.91511 A4 1.93060 -0.00042 0.00000 0.00261 0.00268 1.93328 A5 1.92728 -0.00007 0.00000 -0.00291 -0.00281 1.92447 A6 1.89282 -0.00009 0.00000 -0.00098 -0.00102 1.89179 A7 1.76581 0.00040 0.00000 0.00637 0.00630 1.77211 A8 1.99521 -0.00017 0.00000 -0.00073 -0.00061 1.99460 A9 1.79365 0.00092 0.00000 -0.00580 -0.00591 1.78774 A10 1.96000 0.00018 0.00000 -0.00283 -0.00284 1.95716 A11 1.96479 -0.00093 0.00000 0.00184 0.00193 1.96671 A12 1.96912 -0.00030 0.00000 0.00141 0.00140 1.97051 A13 1.84837 0.00022 0.00000 -0.01255 -0.01265 1.83572 A14 1.93896 0.00000 0.00000 -0.00264 -0.00254 1.93642 A15 1.90736 0.00047 0.00000 0.01599 0.01589 1.92325 A16 2.00281 -0.00001 0.00000 0.00251 0.00245 2.00526 A17 1.79366 -0.00080 0.00000 0.00027 0.00043 1.79409 A18 1.96356 0.00012 0.00000 -0.00298 -0.00301 1.96056 A19 1.93623 0.00007 0.00000 0.00485 0.00435 1.94059 A20 1.92342 0.00001 0.00000 -0.00635 -0.00624 1.91718 A21 1.92648 -0.00036 0.00000 0.00526 0.00528 1.93176 A22 1.91041 0.00030 0.00000 -0.01407 -0.01392 1.89649 A23 1.88505 0.00019 0.00000 0.01099 0.01105 1.89609 A24 1.88100 -0.00022 0.00000 -0.00068 -0.00068 1.88032 A25 2.04671 -0.00003 0.00000 0.00325 0.00318 2.04990 A26 2.29072 0.00041 0.00000 -0.00464 -0.00462 2.28610 A27 1.90422 -0.00004 0.00000 -0.00010 -0.00007 1.90414 A28 2.00086 0.00036 0.00000 -0.00288 -0.00299 1.99787 A29 2.36300 -0.00029 0.00000 0.00029 0.00021 2.36321 A30 1.91020 0.00004 0.00000 -0.00025 -0.00029 1.90991 A31 1.86197 0.00005 0.00000 -0.00251 -0.00250 1.85946 A32 1.98504 -0.00034 0.00000 0.00094 0.00101 1.98604 A33 1.86009 0.00056 0.00000 0.00234 0.00221 1.86230 A34 1.88519 0.00006 0.00000 -0.00138 -0.00140 1.88380 A35 1.90340 0.00013 0.00000 -0.00065 -0.00056 1.90284 A36 1.96444 -0.00043 0.00000 0.00102 0.00100 1.96544 A37 1.89735 0.00008 0.00000 -0.00095 -0.00096 1.89639 A38 1.99324 -0.00021 0.00000 0.00148 0.00150 1.99475 A39 1.83838 0.00020 0.00000 -0.00017 -0.00019 1.83819 A40 1.97440 -0.00001 0.00000 0.00099 0.00103 1.97543 A41 1.88274 0.00009 0.00000 -0.00214 -0.00218 1.88056 A42 1.86949 -0.00012 0.00000 0.00051 0.00051 1.87000 A43 1.83848 -0.00003 0.00000 0.00028 0.00030 1.83878 A44 2.30083 0.00003 0.00000 -0.00031 -0.00032 2.30051 A45 2.14382 0.00000 0.00000 0.00003 0.00002 2.14384 A46 1.84148 -0.00002 0.00000 0.00022 0.00021 1.84169 A47 2.29792 0.00004 0.00000 -0.00023 -0.00022 2.29769 A48 2.14373 -0.00002 0.00000 0.00000 0.00000 2.14372 A49 1.92991 0.00005 0.00000 -0.00011 -0.00012 1.92979 D1 -1.16556 0.00085 0.00000 0.03211 0.03209 -1.13346 D2 3.00734 0.00046 0.00000 0.03177 0.03176 3.03910 D3 0.86750 0.00030 0.00000 0.03439 0.03439 0.90189 D4 0.93297 0.00053 0.00000 0.04178 0.04175 0.97472 D5 -1.17731 0.00014 0.00000 0.04144 0.04142 -1.13589 D6 2.96603 -0.00002 0.00000 0.04406 0.04405 3.01008 D7 3.02106 0.00055 0.00000 0.03929 0.03930 3.06036 D8 0.91077 0.00016 0.00000 0.03895 0.03897 0.94975 D9 -1.22907 -0.00001 0.00000 0.04158 0.04160 -1.18747 D10 0.31513 -0.00089 0.00000 -0.05029 -0.05031 0.26481 D11 2.43379 -0.00046 0.00000 -0.06906 -0.06910 2.36469 D12 -1.77373 -0.00094 0.00000 -0.07059 -0.07058 -1.84431 D13 -1.77750 -0.00079 0.00000 -0.06346 -0.06345 -1.84095 D14 0.34116 -0.00036 0.00000 -0.08224 -0.08224 0.25892 D15 2.41683 -0.00084 0.00000 -0.08377 -0.08371 2.33311 D16 2.41024 -0.00037 0.00000 -0.06203 -0.06208 2.34816 D17 -1.75428 0.00006 0.00000 -0.08081 -0.08087 -1.83515 D18 0.32138 -0.00042 0.00000 -0.08234 -0.08234 0.23904 D19 1.00502 -0.00038 0.00000 0.00514 0.00499 1.01001 D20 -1.79346 -0.00173 0.00000 0.01089 0.01078 -1.78267 D21 3.13994 -0.00025 0.00000 0.00677 0.00671 -3.13654 D22 0.34147 -0.00160 0.00000 0.01251 0.01250 0.35396 D23 -0.89794 -0.00130 0.00000 0.00786 0.00784 -0.89010 D24 2.58677 -0.00265 0.00000 0.01360 0.01363 2.60040 D25 -1.44567 0.00194 0.00000 -0.00721 -0.00708 -1.45275 D26 2.61463 0.00205 0.00000 -0.00889 -0.00882 2.60581 D27 0.56833 0.00218 0.00000 -0.01021 -0.01013 0.55820 D28 0.43967 0.00252 0.00000 -0.00219 -0.00217 0.43750 D29 -1.78322 0.00263 0.00000 -0.00387 -0.00391 -1.78713 D30 2.45368 0.00276 0.00000 -0.00518 -0.00522 2.44845 D31 2.68022 0.00171 0.00000 -0.00330 -0.00324 2.67698 D32 0.45733 0.00182 0.00000 -0.00498 -0.00498 0.45235 D33 -1.58896 0.00195 0.00000 -0.00629 -0.00629 -1.59526 D34 0.74712 0.00008 0.00000 0.04255 0.04252 0.78964 D35 -1.37916 -0.00018 0.00000 0.05676 0.05674 -1.32242 D36 2.86058 -0.00020 0.00000 0.05906 0.05903 2.91960 D37 2.93242 0.00021 0.00000 0.03557 0.03559 2.96801 D38 0.80614 -0.00006 0.00000 0.04979 0.04981 0.85594 D39 -1.23731 -0.00007 0.00000 0.05208 0.05210 -1.18522 D40 -1.17396 0.00069 0.00000 0.04132 0.04136 -1.13261 D41 2.98294 0.00043 0.00000 0.05554 0.05558 3.03852 D42 0.93949 0.00041 0.00000 0.05783 0.05787 0.99736 D43 -1.05199 0.00046 0.00000 -0.00824 -0.00808 -1.06008 D44 1.92532 0.00147 0.00000 -0.03370 -0.03359 1.89174 D45 3.08584 0.00032 0.00000 0.00273 0.00280 3.08864 D46 -0.22003 0.00132 0.00000 -0.02273 -0.02270 -0.24273 D47 0.94859 0.00074 0.00000 0.00481 0.00484 0.95343 D48 -2.35728 0.00174 0.00000 -0.02065 -0.02066 -2.37794 D49 2.67340 0.00139 0.00000 -0.00973 -0.00982 2.66358 D50 -1.53328 0.00130 0.00000 -0.01256 -0.01263 -1.54592 D51 0.64162 0.00094 0.00000 -0.00890 -0.00904 0.63258 D52 0.71608 0.00134 0.00000 -0.00189 -0.00189 0.71420 D53 2.79258 0.00125 0.00000 -0.00472 -0.00470 2.78788 D54 -1.31570 0.00089 0.00000 -0.00106 -0.00111 -1.31680 D55 -1.44740 0.00182 0.00000 -0.00347 -0.00348 -1.45088 D56 0.62910 0.00173 0.00000 -0.00631 -0.00630 0.62280 D57 2.80401 0.00137 0.00000 -0.00264 -0.00270 2.80131 D58 0.13081 -0.00051 0.00000 -0.00925 -0.00921 0.12160 D59 -2.88868 -0.00122 0.00000 0.00955 0.00960 -2.87908 D60 3.00142 0.00064 0.00000 -0.01483 -0.01485 2.98657 D61 -0.01807 -0.00007 0.00000 0.00397 0.00396 -0.01411 D62 2.84856 0.00125 0.00000 -0.00725 -0.00729 2.84127 D63 -0.28091 0.00114 0.00000 -0.00619 -0.00622 -0.28713 D64 0.02897 -0.00001 0.00000 -0.00246 -0.00245 0.02652 D65 -3.10050 -0.00013 0.00000 -0.00140 -0.00138 -3.10188 D66 -2.98279 -0.00088 0.00000 0.02071 0.02078 -2.96201 D67 0.14691 -0.00092 0.00000 0.02034 0.02039 0.16730 D68 0.00051 0.00012 0.00000 -0.00400 -0.00401 -0.00351 D69 3.13020 0.00008 0.00000 -0.00438 -0.00440 3.12580 D70 0.58320 -0.00200 0.00000 -0.00104 -0.00109 0.58211 D71 2.81679 -0.00223 0.00000 0.00091 0.00092 2.81770 D72 -1.40186 -0.00232 0.00000 0.00073 0.00072 -1.40114 D73 -1.42071 -0.00242 0.00000 0.00099 0.00095 -1.41976 D74 0.81288 -0.00265 0.00000 0.00295 0.00296 0.81584 D75 2.87741 -0.00274 0.00000 0.00276 0.00277 2.88018 D76 2.77069 -0.00231 0.00000 0.00251 0.00245 2.77314 D77 -1.27891 -0.00254 0.00000 0.00447 0.00445 -1.27445 D78 0.78563 -0.00263 0.00000 0.00428 0.00426 0.78989 D79 0.01853 -0.00012 0.00000 0.00238 0.00240 0.02093 D80 -3.11252 -0.00009 0.00000 0.00272 0.00275 -3.10977 D81 -0.02872 0.00008 0.00000 -0.00016 -0.00018 -0.02890 D82 3.10208 0.00019 0.00000 -0.00110 -0.00112 3.10096 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.132383 0.001800 NO RMS Displacement 0.023013 0.001200 NO Predicted change in Energy= 2.449904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028853 -0.183592 0.147138 2 6 0 0.052394 0.062750 1.689103 3 6 0 2.492621 0.072370 0.703146 4 6 0 1.412771 0.056364 -0.437541 5 1 0 -0.363702 -1.191412 -0.059308 6 1 0 -0.733758 0.508426 -0.297009 7 1 0 1.660716 -0.730218 -1.138001 8 1 0 1.457698 0.998657 -0.970049 9 6 0 0.963657 -1.043444 2.121340 10 6 0 2.161059 -1.094598 1.571298 11 1 0 3.489683 0.062849 0.290673 12 1 0 -0.899827 0.026183 2.195027 13 6 0 2.254328 1.292813 1.656450 14 1 0 2.649369 1.009958 2.623823 15 1 0 2.758566 2.197290 1.342113 16 6 0 0.732967 1.473751 1.770209 17 1 0 0.437209 2.061539 2.628088 18 1 0 0.396576 2.005052 0.887639 19 6 0 2.768101 -2.422965 1.833003 20 6 0 0.673944 -2.343556 2.775746 21 8 0 1.818129 -3.122867 2.582303 22 8 0 3.811468 -2.893841 1.514101 23 8 0 -0.287231 -2.741757 3.350263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563632 0.000000 3 C 2.594705 2.631903 0.000000 4 C 1.574074 2.524536 1.570827 0.000000 5 H 1.081871 2.191575 3.215131 2.203603 0.000000 6 H 1.083073 2.182041 3.405874 2.198112 1.755817 7 H 2.192037 3.347838 2.173944 1.082050 2.339776 8 H 2.203555 3.149904 2.174547 1.083282 2.990544 9 C 2.371054 1.496962 2.365174 2.821197 2.557148 10 C 2.766564 2.408278 1.491789 2.433122 3.007103 11 H 3.530076 3.710872 1.079054 2.200887 4.067461 12 H 2.235275 1.078898 3.706285 3.504203 2.617631 13 C 3.109778 2.522427 1.566862 2.573290 3.996159 14 H 3.838152 2.918079 2.143045 3.436636 4.596066 15 H 3.855681 3.464106 2.234792 3.092232 4.816206 16 C 2.441622 1.568656 2.489755 2.710218 3.413636 17 H 3.378305 2.241636 3.447741 3.790848 4.294793 18 H 2.349361 2.129164 2.857045 2.566347 3.419374 19 C 3.959784 3.684367 2.753028 3.624826 3.860797 20 C 3.474039 2.712458 3.666054 4.078075 3.231358 21 O 4.240367 3.750172 3.767719 4.403554 3.933067 22 O 4.895111 4.785676 3.345954 4.273917 4.775555 23 O 4.107430 3.277203 4.759635 5.006691 3.746277 6 7 8 9 10 6 H 0.000000 7 H 2.824007 0.000000 8 H 2.344310 1.748838 0.000000 9 C 3.337354 3.347731 3.737773 0.000000 10 C 3.800029 2.779103 3.366731 1.318686 0.000000 11 H 4.287350 2.452587 2.567902 3.309990 2.178285 12 H 2.543695 4.270550 4.064645 2.149908 3.318766 13 C 3.655124 3.500570 2.760371 2.709253 2.390749 14 H 4.497593 4.261099 3.786308 2.703807 2.403208 15 H 4.211331 3.990808 2.911198 3.785664 3.353516 16 C 2.712292 3.765088 2.874016 2.552016 2.945408 17 H 3.512765 4.845029 3.888149 3.189806 3.748288 18 H 2.218318 3.630836 2.364279 3.337203 3.631613 19 C 5.039149 3.594239 4.613216 2.289593 1.483762 20 C 4.422358 4.346722 5.080910 1.484072 2.285192 21 O 5.290450 4.426083 5.453080 2.294909 2.292075 22 O 5.959415 4.042356 5.182932 3.450034 2.442212 23 O 4.905678 5.290114 5.974996 2.441156 3.445574 11 12 13 14 15 11 H 0.000000 12 H 4.784946 0.000000 13 C 2.214556 3.441382 0.000000 14 H 2.654568 3.707893 1.082531 0.000000 15 H 2.489156 4.338779 1.082193 1.750560 0.000000 16 C 3.432078 2.223048 1.536301 2.148571 2.193131 17 H 4.333113 2.473435 2.199305 2.449387 2.657227 18 H 3.700788 2.702933 2.132979 3.013241 2.412985 19 C 3.013094 4.425278 3.755282 3.524835 4.646270 20 C 4.460354 2.903386 4.119905 3.895053 5.198099 21 O 4.265495 4.177773 4.532737 4.215795 5.543155 22 O 3.215951 5.584487 4.469118 4.221564 5.201711 23 O 5.611773 3.061264 5.060266 4.819409 6.140337 16 17 18 19 20 16 C 0.000000 17 H 1.081168 0.000000 18 H 1.083683 1.741839 0.000000 19 C 4.396603 5.116249 5.111280 0.000000 20 C 3.947964 4.413922 4.748923 2.297948 0.000000 21 O 4.792283 5.365362 5.584644 1.397770 1.397822 22 O 5.349638 6.097736 6.004423 1.188291 3.426167 23 O 4.616047 4.911009 5.391132 3.426188 1.188483 21 22 23 21 O 0.000000 22 O 2.273083 0.000000 23 O 2.273225 4.493769 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 -1.503872 0.771634 1.392233 2 6 0 -1.108786 1.293826 -0.027685 3 6 0 -1.071426 -1.337664 -0.055644 4 6 0 -1.694244 -0.786631 1.277007 5 1 0 -0.733665 1.011756 2.113044 6 1 0 -2.427324 1.239876 1.710087 7 1 0 -1.213987 -1.278188 2.112805 8 1 0 -2.745632 -1.046439 1.301146 9 6 0 0.220579 0.635804 -0.229408 10 6 0 0.263461 -0.680556 -0.163903 11 1 0 -1.047774 -2.416456 -0.053275 12 1 0 -1.046323 2.368223 -0.103763 13 6 0 -1.842906 -0.761790 -1.291865 14 1 0 -1.139132 -0.745903 -2.114255 15 1 0 -2.693531 -1.359339 -1.592719 16 6 0 -2.230987 0.681676 -0.936872 17 1 0 -2.478583 1.280893 -1.802064 18 1 0 -3.115593 0.641800 -0.312171 19 6 0 1.672947 -1.122057 -0.022562 20 6 0 1.599504 1.172784 -0.116769 21 8 0 2.430100 0.052871 -0.017717 22 8 0 2.158066 -2.201596 0.083710 23 8 0 2.013824 2.286429 -0.091746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887653 0.8028779 0.6134588 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5335136514 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698612315 A.U. after 13 cycles Convg = 0.2542D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002912169 0.000787439 -0.001686909 2 6 0.001007828 0.000560640 0.000795375 3 6 0.002262571 0.001048571 0.002550254 4 6 -0.000662248 -0.000433869 -0.000603034 5 1 -0.000051827 0.000192460 -0.000362523 6 1 0.000116150 -0.000237425 -0.000207676 7 1 0.000030647 0.000403248 -0.000493304 8 1 -0.000559634 -0.000399995 -0.000033886 9 6 -0.001706491 -0.002589931 -0.003319315 10 6 -0.005327659 -0.002233275 -0.005055847 11 1 0.000543975 -0.002273170 0.001263173 12 1 -0.001767027 0.000277867 -0.003309651 13 6 0.001069359 -0.002818488 0.001906675 14 1 0.002668809 0.004790997 0.000274793 15 1 -0.002464456 -0.000460202 -0.005246369 16 6 -0.001251184 0.000255902 -0.001395434 17 1 0.002319177 -0.004714187 0.004080813 18 1 -0.002006977 0.004462465 0.004136456 19 6 0.002302775 0.001729328 0.003233933 20 6 0.000678143 0.001801077 0.003836352 21 8 0.000271560 0.000235799 0.000505059 22 8 -0.000205829 -0.000184760 -0.000415169 23 8 -0.000179832 -0.000200493 -0.000453768 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327659 RMS 0.002197576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002730625 RMS 0.001009215 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 Eigenvalues --- 0.00499 0.00559 0.00615 0.01512 0.01518 Eigenvalues --- 0.02168 0.02345 0.02483 0.03140 0.03287 Eigenvalues --- 0.04587 0.04665 0.04721 0.04795 0.04968 Eigenvalues --- 0.05003 0.05196 0.05744 0.05836 0.06956 Eigenvalues --- 0.07758 0.07765 0.08281 0.08297 0.08995 Eigenvalues --- 0.09179 0.09366 0.09758 0.11000 0.11237 Eigenvalues --- 0.11644 0.12691 0.14345 0.15117 0.21486 Eigenvalues --- 0.22066 0.23094 0.23350 0.23905 0.24959 Eigenvalues --- 0.25591 0.26317 0.27474 0.27834 0.28746 Eigenvalues --- 0.29876 0.33809 0.35216 0.36191 0.36816 Eigenvalues --- 0.36976 0.37125 0.37382 0.37648 0.37801 Eigenvalues --- 0.37836 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59489 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00231 -0.01844 0.00045 0.00024 -0.00578 R6 R7 R8 R9 R10 1 0.00025 -0.01298 -0.00914 -0.00279 0.00045 R11 R12 R13 R14 R15 1 -0.00700 -0.00130 0.00058 -0.00148 -0.00013 R16 R17 R18 R19 R20 1 -0.00073 -0.00039 0.00139 0.02350 0.00083 R21 R22 R23 R24 R25 1 0.00140 0.00098 0.00002 0.00004 -0.00012 A1 A2 A3 A4 A5 1 0.00485 -0.02787 0.02388 -0.00975 0.00933 A6 A7 A8 A9 A10 1 -0.00007 0.00383 -0.01319 0.02844 0.01411 A11 A12 A13 A14 A15 1 -0.02016 -0.01144 0.04925 0.01258 -0.05396 A16 A17 A18 A19 A20 1 -0.01854 0.00670 0.00318 -0.01347 0.01824 A21 A22 A23 A24 A25 1 -0.01563 0.04405 -0.03243 0.00030 -0.01609 A26 A27 A28 A29 A30 1 0.02308 0.00110 0.01783 -0.00980 0.00017 A31 A32 A33 A34 A35 1 0.02250 -0.02389 0.00839 0.00350 0.01262 A36 A37 A38 A39 A40 1 -0.01949 0.01687 -0.02057 0.01050 -0.02742 A41 A42 A43 A44 A45 1 0.02603 -0.00004 -0.00063 0.00062 0.00003 A46 A47 A48 A49 D1 1 -0.00123 0.00113 0.00012 0.00063 -0.06308 D2 D3 D4 D5 D6 1 -0.07593 -0.07386 -0.08816 -0.10101 -0.09894 D7 D8 D9 D10 D11 1 -0.09051 -0.10336 -0.10129 0.10925 0.16773 D12 D13 D14 D15 D16 1 0.16990 0.14585 0.20434 0.20651 0.14616 D17 D18 D19 D20 D21 1 0.20464 0.20681 -0.02216 -0.05302 -0.02845 D22 D23 D24 D25 D26 1 -0.05931 -0.04936 -0.08022 0.08373 0.12241 D27 D28 D29 D30 D31 1 0.12678 0.09524 0.13393 0.13830 0.08742 D32 D33 D34 D35 D36 1 0.12611 0.13048 -0.11170 -0.15479 -0.16153 D37 D38 D39 D40 D41 1 -0.09467 -0.13775 -0.14450 -0.12070 -0.16379 D42 D43 D44 D45 D46 1 -0.17053 0.03945 0.10346 -0.00051 0.06350 D47 D48 D49 D50 D51 1 0.00134 0.06535 0.13055 0.13599 0.10117 D52 D53 D54 D55 D56 1 0.09248 0.09792 0.06311 0.10888 0.11432 D57 D58 D59 D60 D61 1 0.07951 0.00731 -0.03854 0.03698 -0.00887 D62 D63 D64 D65 D66 1 0.02962 0.02694 0.00383 0.00115 -0.05258 D67 D68 D69 D70 D71 1 -0.05021 0.01061 0.01299 -0.08979 -0.12447 D72 D73 D74 D75 D76 1 -0.12366 -0.12652 -0.16119 -0.16039 -0.12706 D77 D78 D79 D80 D81 1 -0.16174 -0.16094 -0.00808 -0.01019 0.00313 D82 1 0.00553 RFO step: Lambda0=1.068307057D-02 Lambda=-6.67141351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.02180431 RMS(Int)= 0.00043392 Iteration 2 RMS(Cart)= 0.00048345 RMS(Int)= 0.00007027 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95484 0.00185 0.00000 -0.00142 -0.00136 2.95348 R2 2.97457 -0.00101 0.00000 0.00372 0.00377 2.97834 R3 2.04444 -0.00009 0.00000 -0.00014 -0.00014 2.04430 R4 2.04671 -0.00014 0.00000 -0.00019 -0.00019 2.04652 R5 2.82885 0.00007 0.00000 0.00036 0.00035 2.82920 R6 2.03882 0.00000 0.00000 0.00007 0.00007 2.03889 R7 2.96433 0.00030 0.00000 0.00284 0.00283 2.96716 R8 2.96843 0.00132 0.00000 0.00136 0.00134 2.96978 R9 2.81907 0.00007 0.00000 0.00093 0.00090 2.81997 R10 2.03912 0.00004 0.00000 0.00000 0.00000 2.03911 R11 2.96094 0.00056 0.00000 0.00042 0.00042 2.96136 R12 2.04478 0.00003 0.00000 0.00047 0.00047 2.04525 R13 2.04711 -0.00035 0.00000 -0.00020 -0.00020 2.04691 R14 2.49196 0.00007 0.00000 -0.00005 -0.00010 2.49186 R15 2.80449 -0.00002 0.00000 -0.00013 -0.00013 2.80436 R16 2.80390 -0.00006 0.00000 0.00021 0.00020 2.80411 R17 2.04569 -0.00003 0.00000 0.00017 0.00017 2.04586 R18 2.04505 -0.00001 0.00000 -0.00024 -0.00024 2.04481 R19 2.90319 0.00067 0.00000 -0.00412 -0.00413 2.89906 R20 2.04311 0.00004 0.00000 -0.00014 -0.00014 2.04297 R21 2.04786 -0.00056 0.00000 -0.00029 -0.00029 2.04757 R22 2.64140 -0.00001 0.00000 -0.00018 -0.00017 2.64123 R23 2.24555 0.00000 0.00000 -0.00001 -0.00001 2.24554 R24 2.64150 0.00004 0.00000 0.00024 0.00024 2.64174 R25 2.24591 -0.00001 0.00000 0.00000 0.00000 2.24591 A1 1.86993 0.00034 0.00000 0.00168 0.00132 1.87125 A2 1.92946 -0.00011 0.00000 0.00860 0.00868 1.93813 A3 1.91511 0.00026 0.00000 -0.00949 -0.00939 1.90573 A4 1.93328 -0.00038 0.00000 0.00269 0.00277 1.93604 A5 1.92447 -0.00003 0.00000 -0.00296 -0.00290 1.92157 A6 1.89179 -0.00007 0.00000 -0.00064 -0.00067 1.89112 A7 1.77211 0.00033 0.00000 0.00510 0.00505 1.77716 A8 1.99460 -0.00017 0.00000 0.00096 0.00107 1.99567 A9 1.78774 0.00086 0.00000 -0.00680 -0.00692 1.78082 A10 1.95716 0.00019 0.00000 -0.00354 -0.00357 1.95359 A11 1.96671 -0.00084 0.00000 0.00187 0.00195 1.96867 A12 1.97051 -0.00029 0.00000 0.00248 0.00249 1.97301 A13 1.83572 0.00029 0.00000 -0.01352 -0.01360 1.82212 A14 1.93642 0.00003 0.00000 -0.00335 -0.00326 1.93316 A15 1.92325 0.00028 0.00000 0.01684 0.01672 1.93997 A16 2.00526 -0.00005 0.00000 0.00397 0.00390 2.00916 A17 1.79409 -0.00066 0.00000 -0.00164 -0.00149 1.79260 A18 1.96056 0.00011 0.00000 -0.00189 -0.00191 1.95865 A19 1.94059 0.00002 0.00000 0.00439 0.00391 1.94450 A20 1.91718 0.00005 0.00000 -0.00647 -0.00637 1.91081 A21 1.93176 -0.00033 0.00000 0.00542 0.00543 1.93719 A22 1.89649 0.00033 0.00000 -0.01459 -0.01445 1.88203 A23 1.89609 0.00011 0.00000 0.01147 0.01153 1.90762 A24 1.88032 -0.00018 0.00000 -0.00059 -0.00059 1.87974 A25 2.04990 -0.00005 0.00000 0.00424 0.00416 2.05406 A26 2.28610 0.00043 0.00000 -0.00169 -0.00168 2.28442 A27 1.90414 -0.00002 0.00000 0.00018 0.00019 1.90433 A28 1.99787 0.00035 0.00000 -0.00368 -0.00376 1.99412 A29 2.36321 -0.00024 0.00000 0.00328 0.00334 2.36655 A30 1.90991 0.00004 0.00000 -0.00010 -0.00009 1.90982 A31 1.85946 0.00008 0.00000 -0.00476 -0.00475 1.85471 A32 1.98604 -0.00035 0.00000 0.00353 0.00359 1.98963 A33 1.86230 0.00053 0.00000 0.00120 0.00106 1.86336 A34 1.88380 0.00007 0.00000 -0.00126 -0.00127 1.88252 A35 1.90284 0.00012 0.00000 -0.00226 -0.00217 1.90067 A36 1.96544 -0.00041 0.00000 0.00291 0.00288 1.96833 A37 1.89639 0.00009 0.00000 -0.00233 -0.00235 1.89404 A38 1.99475 -0.00023 0.00000 0.00319 0.00321 1.99796 A39 1.83819 0.00020 0.00000 -0.00160 -0.00164 1.83654 A40 1.97543 -0.00005 0.00000 0.00420 0.00423 1.97966 A41 1.88056 0.00011 0.00000 -0.00517 -0.00521 1.87535 A42 1.87000 -0.00009 0.00000 0.00080 0.00081 1.87082 A43 1.83878 -0.00003 0.00000 0.00001 0.00000 1.83878 A44 2.30051 0.00002 0.00000 -0.00005 -0.00004 2.30046 A45 2.14384 0.00001 0.00000 0.00004 0.00004 2.14388 A46 1.84169 -0.00003 0.00000 -0.00008 -0.00009 1.84160 A47 2.29769 0.00004 0.00000 0.00011 0.00011 2.29780 A48 2.14372 -0.00001 0.00000 -0.00002 -0.00002 2.14371 A49 1.92979 0.00005 0.00000 0.00004 0.00004 1.92983 D1 -1.13346 0.00063 0.00000 0.03088 0.03085 -1.10261 D2 3.03910 0.00028 0.00000 0.03136 0.03134 3.07044 D3 0.90189 0.00014 0.00000 0.03238 0.03236 0.93425 D4 0.97472 0.00032 0.00000 0.04020 0.04018 1.01490 D5 -1.13589 -0.00004 0.00000 0.04068 0.04067 -1.09523 D6 3.01008 -0.00017 0.00000 0.04170 0.04168 3.05177 D7 3.06036 0.00032 0.00000 0.03876 0.03876 3.09913 D8 0.94975 -0.00004 0.00000 0.03924 0.03925 0.98900 D9 -1.18747 -0.00017 0.00000 0.04026 0.04027 -1.14720 D10 0.26481 -0.00057 0.00000 -0.04788 -0.04790 0.21692 D11 2.36469 -0.00010 0.00000 -0.06757 -0.06760 2.29709 D12 -1.84431 -0.00050 0.00000 -0.06901 -0.06899 -1.91330 D13 -1.84095 -0.00042 0.00000 -0.06097 -0.06096 -1.90192 D14 0.25892 0.00004 0.00000 -0.08066 -0.08066 0.17826 D15 2.33311 -0.00035 0.00000 -0.08210 -0.08206 2.25106 D16 2.34816 -0.00007 0.00000 -0.05997 -0.06002 2.28815 D17 -1.83515 0.00040 0.00000 -0.07966 -0.07972 -1.91487 D18 0.23904 0.00000 0.00000 -0.08111 -0.08111 0.15793 D19 1.01001 -0.00037 0.00000 0.00457 0.00444 1.01446 D20 -1.78267 -0.00177 0.00000 -0.00639 -0.00648 -1.78915 D21 -3.13654 -0.00028 0.00000 0.00707 0.00702 -3.12952 D22 0.35396 -0.00168 0.00000 -0.00389 -0.00390 0.35006 D23 -0.89010 -0.00123 0.00000 0.00905 0.00905 -0.88105 D24 2.60040 -0.00263 0.00000 -0.00191 -0.00187 2.59853 D25 -1.45275 0.00189 0.00000 -0.01219 -0.01207 -1.46482 D26 2.60581 0.00206 0.00000 -0.01835 -0.01829 2.58752 D27 0.55820 0.00216 0.00000 -0.02002 -0.01996 0.53825 D28 0.43750 0.00240 0.00000 -0.00914 -0.00912 0.42838 D29 -1.78713 0.00257 0.00000 -0.01530 -0.01534 -1.80247 D30 2.44845 0.00268 0.00000 -0.01697 -0.01700 2.43145 D31 2.67698 0.00169 0.00000 -0.01028 -0.01022 2.66676 D32 0.45235 0.00186 0.00000 -0.01643 -0.01644 0.43591 D33 -1.59526 0.00197 0.00000 -0.01811 -0.01810 -1.61336 D34 0.78964 -0.00014 0.00000 0.04121 0.04118 0.83082 D35 -1.32242 -0.00044 0.00000 0.05606 0.05602 -1.26641 D36 2.91960 -0.00046 0.00000 0.05847 0.05843 2.97803 D37 2.96801 0.00000 0.00000 0.03522 0.03525 3.00326 D38 0.85594 -0.00029 0.00000 0.05006 0.05009 0.90603 D39 -1.18522 -0.00032 0.00000 0.05248 0.05250 -1.13271 D40 -1.13261 0.00036 0.00000 0.04260 0.04265 -1.08996 D41 3.03852 0.00007 0.00000 0.05744 0.05749 3.09601 D42 0.99736 0.00004 0.00000 0.05985 0.05990 1.05726 D43 -1.06008 0.00048 0.00000 -0.00870 -0.00855 -1.06862 D44 1.89174 0.00167 0.00000 -0.01273 -0.01262 1.87912 D45 3.08864 0.00027 0.00000 0.00284 0.00292 3.09156 D46 -0.24273 0.00146 0.00000 -0.00119 -0.00116 -0.24389 D47 0.95343 0.00063 0.00000 0.00409 0.00413 0.95756 D48 -2.37794 0.00181 0.00000 0.00006 0.00005 -2.37789 D49 2.66358 0.00149 0.00000 -0.02081 -0.02092 2.64267 D50 -1.54592 0.00142 0.00000 -0.02349 -0.02358 -1.56950 D51 0.63258 0.00105 0.00000 -0.01650 -0.01664 0.61594 D52 0.71420 0.00137 0.00000 -0.01125 -0.01125 0.70295 D53 2.78788 0.00131 0.00000 -0.01393 -0.01391 2.77397 D54 -1.31680 0.00094 0.00000 -0.00693 -0.00697 -1.32377 D55 -1.45088 0.00181 0.00000 -0.01396 -0.01396 -1.46484 D56 0.62280 0.00174 0.00000 -0.01664 -0.01662 0.60618 D57 2.80131 0.00137 0.00000 -0.00964 -0.00968 2.79162 D58 0.12160 -0.00044 0.00000 -0.00736 -0.00735 0.11425 D59 -2.87908 -0.00127 0.00000 -0.00486 -0.00484 -2.88392 D60 2.98657 0.00076 0.00000 0.00076 0.00076 2.98733 D61 -0.01411 -0.00007 0.00000 0.00326 0.00327 -0.01084 D62 2.84127 0.00129 0.00000 0.00827 0.00819 2.84946 D63 -0.28713 0.00118 0.00000 0.00821 0.00816 -0.27897 D64 0.02652 -0.00001 0.00000 -0.00268 -0.00268 0.02384 D65 -3.10188 -0.00012 0.00000 -0.00273 -0.00271 -3.10459 D66 -2.96201 -0.00104 0.00000 0.00155 0.00158 -2.96043 D67 0.16730 -0.00105 0.00000 0.00163 0.00166 0.16896 D68 -0.00351 0.00013 0.00000 -0.00264 -0.00266 -0.00617 D69 3.12580 0.00011 0.00000 -0.00256 -0.00258 3.12322 D70 0.58211 -0.00196 0.00000 0.00704 0.00698 0.58909 D71 2.81770 -0.00224 0.00000 0.01260 0.01260 2.83030 D72 -1.40114 -0.00230 0.00000 0.01269 0.01267 -1.38847 D73 -1.41976 -0.00239 0.00000 0.01307 0.01302 -1.40673 D74 0.81584 -0.00267 0.00000 0.01863 0.01864 0.83448 D75 2.88018 -0.00273 0.00000 0.01872 0.01872 2.89890 D76 2.77314 -0.00230 0.00000 0.01433 0.01426 2.78740 D77 -1.27445 -0.00257 0.00000 0.01989 0.01988 -1.25457 D78 0.78989 -0.00263 0.00000 0.01998 0.01996 0.80985 D79 0.02093 -0.00013 0.00000 0.00088 0.00090 0.02182 D80 -3.10977 -0.00012 0.00000 0.00081 0.00083 -3.10894 D81 -0.02890 0.00009 0.00000 0.00095 0.00094 -0.02796 D82 3.10096 0.00019 0.00000 0.00101 0.00097 3.10193 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.113208 0.001800 NO RMS Displacement 0.021786 0.001200 NO Predicted change in Energy= 1.008876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035928 -0.167770 0.148231 2 6 0 0.052161 0.061954 1.691656 3 6 0 2.492000 0.081714 0.704558 4 6 0 1.413072 0.036386 -0.437192 5 1 0 -0.407401 -1.158625 -0.076503 6 1 0 -0.716358 0.557045 -0.281290 7 1 0 1.657677 -0.790125 -1.091731 8 1 0 1.471035 0.947022 -1.020849 9 6 0 0.967345 -1.044777 2.114793 10 6 0 2.166905 -1.090345 1.569104 11 1 0 3.488120 0.082556 0.289714 12 1 0 -0.896988 0.017656 2.202781 13 6 0 2.248758 1.296217 1.664542 14 1 0 2.637483 1.001437 2.631014 15 1 0 2.757511 2.202935 1.364713 16 6 0 0.729177 1.476255 1.773991 17 1 0 0.426830 2.068610 2.626323 18 1 0 0.399428 2.001744 0.885643 19 6 0 2.776874 -2.417977 1.828344 20 6 0 0.680678 -2.346426 2.767323 21 8 0 1.827629 -3.122045 2.574486 22 8 0 3.821877 -2.885422 1.509772 23 8 0 -0.280000 -2.748267 3.340134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562912 0.000000 3 C 2.600415 2.632026 0.000000 4 C 1.576071 2.526801 1.571538 0.000000 5 H 1.081799 2.197133 3.248849 2.207322 0.000000 6 H 1.082973 2.174454 3.389896 2.197695 1.755253 7 H 2.189321 3.324299 2.163990 1.082301 2.330456 8 H 2.209174 3.186571 2.183611 1.083178 2.975578 9 C 2.375513 1.497150 2.362692 2.807171 2.589336 10 C 2.778939 2.411422 1.492263 2.421366 3.056098 11 H 3.535759 3.711021 1.079051 2.199169 4.104841 12 H 2.235393 1.078932 3.705942 3.508017 2.611219 13 C 3.108416 2.519757 1.567085 2.588982 4.014058 14 H 3.831238 2.906701 2.139694 3.441568 4.611706 15 H 3.860489 3.465488 2.237383 3.122229 4.836719 16 C 2.435426 1.570152 2.489172 2.725851 3.414488 17 H 3.369938 2.245138 3.450487 3.806275 4.291416 18 H 2.332404 2.129093 2.845727 2.576819 3.400681 19 C 3.974677 3.686841 2.755449 3.607839 3.918419 20 C 3.481337 2.711528 3.664935 4.059940 3.268353 21 O 4.252916 3.750936 3.768566 4.383805 3.984735 22 O 4.911424 4.788618 3.349752 4.257931 4.835792 23 O 4.111786 3.274928 4.758050 4.988886 3.770491 6 7 8 9 10 6 H 0.000000 7 H 2.847407 0.000000 8 H 2.341735 1.748582 0.000000 9 C 3.337948 3.289864 3.748762 0.000000 10 C 3.801455 2.725710 3.367931 1.318635 0.000000 11 H 4.269522 2.453667 2.556073 3.310000 2.181317 12 H 2.548367 4.246485 4.106464 2.147613 3.319134 13 C 3.622782 3.507028 2.817466 2.706473 2.389872 14 H 4.463995 4.246004 3.834014 2.691253 2.392624 15 H 4.181632 4.025191 2.987180 3.783510 3.352057 16 C 2.675574 3.769742 2.939655 2.555088 2.948979 17 H 3.470723 4.848843 3.956032 3.201093 3.758267 18 H 2.166534 3.645234 2.428064 3.333861 3.626584 19 C 5.050146 3.525527 4.598514 2.289569 1.483870 20 C 4.435751 4.274214 5.081507 1.484003 2.285244 21 O 5.306884 4.348320 5.441590 2.294874 2.292096 22 O 5.971102 3.980182 5.159276 3.449982 2.442284 23 O 4.922419 5.218271 5.978250 2.441150 3.445664 11 12 13 14 15 11 H 0.000000 12 H 4.784684 0.000000 13 C 2.213401 3.438042 0.000000 14 H 2.655110 3.693737 1.082622 0.000000 15 H 2.487051 4.339719 1.082065 1.749720 0.000000 16 C 3.428883 2.226159 1.534118 2.145128 2.193105 17 H 4.333087 2.477558 2.200235 2.454764 2.653635 18 H 3.684892 2.711486 2.127081 3.009289 2.414651 19 C 3.020913 4.423773 3.755126 3.515125 4.644153 20 C 4.463208 2.897692 4.116290 3.880188 5.193962 21 O 4.271636 4.173658 4.530605 4.202638 5.539282 22 O 3.226272 5.583530 4.470432 4.215169 5.200509 23 O 5.614032 3.053617 5.055698 4.803628 6.135403 16 17 18 19 20 16 C 0.000000 17 H 1.081095 0.000000 18 H 1.083529 1.742179 0.000000 19 C 4.400120 5.127273 5.106355 0.000000 20 C 3.949930 4.424574 4.746199 2.298008 0.000000 21 O 4.794971 5.376599 5.580785 1.397679 1.397951 22 O 5.353394 6.108638 5.998924 1.188287 3.426235 23 O 4.617124 4.920512 5.389690 3.426234 1.188483 21 22 23 21 O 0.000000 22 O 2.273023 0.000000 23 O 2.273329 4.493822 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 -1.521810 0.772529 1.387209 2 6 0 -1.116249 1.289112 -0.031014 3 6 0 -1.067605 -1.342345 -0.056109 4 6 0 -1.666496 -0.793831 1.289325 5 1 0 -0.781572 1.046721 2.126909 6 1 0 -2.467964 1.216656 1.670710 7 1 0 -1.127817 -1.257770 2.105389 8 1 0 -2.704520 -1.093284 1.367491 9 6 0 0.215700 0.634095 -0.226780 10 6 0 0.266222 -0.682124 -0.165025 11 1 0 -1.045795 -2.421172 -0.053372 12 1 0 -1.052918 2.363150 -0.111807 13 6 0 -1.838514 -0.768279 -1.293810 14 1 0 -1.126887 -0.743015 -2.109296 15 1 0 -2.680388 -1.371844 -1.606574 16 6 0 -2.238084 0.669575 -0.938227 17 1 0 -2.499267 1.268565 -1.799483 18 1 0 -3.117145 0.615865 -0.307037 19 6 0 1.678320 -1.115702 -0.024107 20 6 0 1.591691 1.178818 -0.116372 21 8 0 2.428755 0.063420 -0.019025 22 8 0 2.169531 -2.192529 0.081636 23 8 0 1.999867 2.294739 -0.091796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872089 0.8031663 0.6138338 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4715086325 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.697608508 A.U. after 12 cycles Convg = 0.5907D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002938628 0.001307582 -0.001791648 2 6 0.001168298 0.000525634 0.000577478 3 6 0.001982674 0.000768979 0.002458894 4 6 -0.000643951 -0.000773770 -0.000667303 5 1 0.000482695 -0.000113769 0.000176316 6 1 -0.000261094 -0.000818251 -0.000621766 7 1 0.000026670 0.000947515 -0.001229382 8 1 -0.000700221 0.000088793 0.000730809 9 6 -0.001885704 -0.002609307 -0.002737539 10 6 -0.005446926 -0.002026559 -0.004871656 11 1 0.000632515 -0.002710117 0.001397057 12 1 -0.001908036 0.000644847 -0.003491179 13 6 0.001511719 -0.002995287 0.002211962 14 1 0.002919737 0.005091596 0.000360059 15 1 -0.002564382 -0.000386513 -0.005551032 16 6 -0.001240879 -0.000158785 -0.002046520 17 1 0.002470358 -0.004863285 0.004301414 18 1 -0.002315583 0.004766385 0.004251958 19 6 0.002277843 0.001728880 0.003179538 20 6 0.000672123 0.001725281 0.003715904 21 8 0.000244939 0.000226563 0.000475437 22 8 -0.000190648 -0.000174959 -0.000394592 23 8 -0.000170775 -0.000191451 -0.000434210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005551032 RMS 0.002279348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002885241 RMS 0.001041688 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 42 43 44 45 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Eigenvalues --- 0.00490 0.00528 0.00670 0.01513 0.01518 Eigenvalues --- 0.02167 0.02343 0.02483 0.03140 0.03283 Eigenvalues --- 0.04584 0.04665 0.04721 0.04795 0.04965 Eigenvalues --- 0.05003 0.05188 0.05738 0.05836 0.06956 Eigenvalues --- 0.07760 0.07765 0.08280 0.08297 0.08994 Eigenvalues --- 0.09174 0.09366 0.09760 0.11003 0.11231 Eigenvalues --- 0.11641 0.12677 0.14369 0.15136 0.21452 Eigenvalues --- 0.22073 0.23095 0.23311 0.23909 0.25044 Eigenvalues --- 0.25591 0.26323 0.27469 0.27828 0.28791 Eigenvalues --- 0.29883 0.33809 0.35225 0.36197 0.36815 Eigenvalues --- 0.36976 0.37124 0.37380 0.37653 0.37801 Eigenvalues --- 0.37836 0.38057 0.38086 0.38309 0.38529 Eigenvalues --- 0.59511 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00565 -0.00959 0.00022 0.00072 0.00014 R6 R7 R8 R9 R10 1 -0.00045 -0.00196 -0.00171 -0.00290 -0.00042 R11 R12 R13 R14 R15 1 0.00528 -0.00158 0.00053 -0.00046 -0.00016 R16 R17 R18 R19 R20 1 -0.00096 -0.00053 0.00013 0.00667 -0.00015 R21 R22 R23 R24 R25 1 -0.00005 0.00087 0.00001 -0.00010 0.00003 A1 A2 A3 A4 A5 1 -0.00663 -0.02770 0.03293 -0.00974 0.00833 A6 A7 A8 A9 A10 1 0.00367 -0.02291 0.00233 0.02008 0.00922 A11 A12 A13 A14 A15 1 -0.00541 -0.00434 0.04151 0.00749 -0.05142 A16 A17 A18 A19 A20 1 -0.00663 -0.00270 0.01022 -0.00950 0.02004 A21 A22 A23 A24 A25 1 -0.01816 0.04574 -0.03823 0.00242 -0.00942 A26 A27 A28 A29 A30 1 0.01022 -0.00036 0.00996 -0.00207 0.00094 A31 A32 A33 A34 A35 1 0.00650 -0.00189 -0.00703 0.00474 -0.00040 A36 A37 A38 A39 A40 1 -0.00141 0.00218 -0.00375 -0.00019 -0.00222 A41 A42 A43 A44 A45 1 0.00666 -0.00188 -0.00070 0.00085 -0.00014 A46 A47 A48 A49 D1 1 -0.00015 0.00027 -0.00009 0.00020 -0.10960 D2 D3 D4 D5 D6 1 -0.10703 -0.11646 -0.14233 -0.13975 -0.14918 D7 D8 D9 D10 D11 1 -0.13386 -0.13128 -0.14071 0.17074 0.23460 D12 D13 D14 D15 D16 1 0.23911 0.21473 0.27859 0.28310 0.21097 D17 D18 D19 D20 D21 1 0.27483 0.27934 -0.01426 -0.01543 -0.02083 D22 D23 D24 D25 D26 1 -0.02200 -0.02349 -0.02466 0.01764 0.02172 D27 D28 D29 D30 D31 1 0.02618 -0.00023 0.00386 0.00832 0.00410 D32 D33 D34 D35 D36 1 0.00819 0.01265 -0.14143 -0.18969 -0.19741 D37 D38 D39 D40 D41 1 -0.11879 -0.16704 -0.17476 -0.13800 -0.18625 D42 D43 D44 D45 D46 1 -0.19397 0.02327 0.09048 -0.01162 0.05559 D47 D48 D49 D50 D51 1 -0.01868 0.04853 0.02525 0.03436 0.02593 D52 D53 D54 D55 D56 1 -0.00065 0.00846 0.00003 0.00352 0.01262 D57 D58 D59 D60 D61 1 0.00419 0.03212 -0.01697 0.03551 -0.01358 D62 D63 D64 D65 D66 1 0.00891 0.00622 0.00940 0.00671 -0.05294 D67 D68 D69 D70 D71 1 -0.05216 0.01274 0.01352 0.01118 0.00624 D72 D73 D74 D75 D76 1 0.00700 0.00742 0.00248 0.00324 0.00263 D77 D78 D79 D80 D81 1 -0.00231 -0.00155 -0.00655 -0.00726 -0.00108 D82 1 0.00132 RFO step: Lambda0=5.744598278D-03 Lambda=-9.86266181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.02349239 RMS(Int)= 0.00045976 Iteration 2 RMS(Cart)= 0.00052234 RMS(Int)= 0.00007557 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95348 0.00177 0.00000 -0.00161 -0.00159 2.95188 R2 2.97834 -0.00110 0.00000 0.00132 0.00136 2.97970 R3 2.04430 -0.00010 0.00000 -0.00006 -0.00006 2.04424 R4 2.04652 -0.00014 0.00000 -0.00026 -0.00026 2.04627 R5 2.82920 0.00011 0.00000 -0.00089 -0.00089 2.82832 R6 2.03889 0.00000 0.00000 0.00020 0.00020 2.03909 R7 2.96716 0.00014 0.00000 -0.00026 -0.00028 2.96687 R8 2.96978 0.00135 0.00000 -0.00048 -0.00047 2.96931 R9 2.81997 0.00011 0.00000 0.00075 0.00074 2.82071 R10 2.03911 0.00004 0.00000 0.00019 0.00019 2.03930 R11 2.96136 0.00052 0.00000 -0.00255 -0.00255 2.95881 R12 2.04525 0.00003 0.00000 0.00044 0.00044 2.04570 R13 2.04691 -0.00036 0.00000 -0.00017 -0.00017 2.04674 R14 2.49186 0.00012 0.00000 -0.00016 -0.00017 2.49169 R15 2.80436 -0.00002 0.00000 0.00000 0.00000 2.80436 R16 2.80411 -0.00007 0.00000 0.00026 0.00026 2.80437 R17 2.04586 -0.00002 0.00000 0.00018 0.00018 2.04604 R18 2.04481 0.00001 0.00000 0.00006 0.00006 2.04487 R19 2.89906 0.00086 0.00000 0.00009 0.00006 2.89912 R20 2.04297 0.00004 0.00000 0.00010 0.00010 2.04307 R21 2.04757 -0.00047 0.00000 0.00000 0.00000 2.04757 R22 2.64123 0.00001 0.00000 -0.00020 -0.00019 2.64104 R23 2.24554 0.00001 0.00000 0.00000 0.00000 2.24553 R24 2.64174 0.00004 0.00000 0.00013 0.00014 2.64188 R25 2.24591 -0.00001 0.00000 -0.00003 -0.00003 2.24588 A1 1.87125 0.00032 0.00000 0.00374 0.00329 1.87454 A2 1.93813 -0.00018 0.00000 0.00704 0.00714 1.94527 A3 1.90573 0.00033 0.00000 -0.00973 -0.00959 1.89614 A4 1.93604 -0.00039 0.00000 0.00224 0.00232 1.93837 A5 1.92157 0.00001 0.00000 -0.00212 -0.00200 1.91958 A6 1.89112 -0.00008 0.00000 -0.00140 -0.00144 1.88968 A7 1.77716 0.00041 0.00000 0.00938 0.00929 1.78645 A8 1.99567 -0.00021 0.00000 -0.00248 -0.00236 1.99331 A9 1.78082 0.00081 0.00000 -0.00342 -0.00353 1.77729 A10 1.95359 0.00018 0.00000 -0.00178 -0.00178 1.95181 A11 1.96867 -0.00083 0.00000 -0.00136 -0.00129 1.96738 A12 1.97301 -0.00028 0.00000 0.00029 0.00028 1.97329 A13 1.82212 0.00041 0.00000 -0.00984 -0.00994 1.81219 A14 1.93316 0.00005 0.00000 -0.00142 -0.00132 1.93184 A15 1.93997 0.00020 0.00000 0.01317 0.01309 1.95306 A16 2.00916 -0.00009 0.00000 0.00053 0.00051 2.00967 A17 1.79260 -0.00066 0.00000 0.00131 0.00141 1.79401 A18 1.95865 0.00008 0.00000 -0.00329 -0.00331 1.95534 A19 1.94450 0.00002 0.00000 0.00233 0.00183 1.94632 A20 1.91081 0.00007 0.00000 -0.00549 -0.00540 1.90541 A21 1.93719 -0.00035 0.00000 0.00495 0.00502 1.94221 A22 1.88203 0.00041 0.00000 -0.01215 -0.01202 1.87001 A23 1.90762 0.00007 0.00000 0.01061 0.01070 1.91832 A24 1.87974 -0.00019 0.00000 -0.00088 -0.00089 1.87885 A25 2.05406 -0.00014 0.00000 0.00196 0.00186 2.05592 A26 2.28442 0.00046 0.00000 0.00019 0.00024 2.28466 A27 1.90433 0.00000 0.00000 0.00032 0.00032 1.90465 A28 1.99412 0.00038 0.00000 -0.00133 -0.00142 1.99270 A29 2.36655 -0.00025 0.00000 0.00027 0.00032 2.36687 A30 1.90982 0.00002 0.00000 -0.00026 -0.00026 1.90956 A31 1.85471 0.00021 0.00000 -0.00059 -0.00057 1.85414 A32 1.98963 -0.00036 0.00000 -0.00206 -0.00198 1.98765 A33 1.86336 0.00036 0.00000 0.00478 0.00462 1.86797 A34 1.88252 0.00000 0.00000 -0.00113 -0.00116 1.88137 A35 1.90067 0.00023 0.00000 0.00092 0.00100 1.90167 A36 1.96833 -0.00038 0.00000 -0.00176 -0.00175 1.96658 A37 1.89404 0.00020 0.00000 0.00133 0.00127 1.89531 A38 1.99796 -0.00026 0.00000 -0.00123 -0.00119 1.99677 A39 1.83654 0.00018 0.00000 0.00110 0.00110 1.83764 A40 1.97966 -0.00019 0.00000 -0.00191 -0.00185 1.97780 A41 1.87535 0.00025 0.00000 -0.00021 -0.00024 1.87511 A42 1.87082 -0.00012 0.00000 0.00118 0.00118 1.87199 A43 1.83878 -0.00003 0.00000 0.00011 0.00010 1.83888 A44 2.30046 0.00002 0.00000 -0.00017 -0.00017 2.30029 A45 2.14388 0.00001 0.00000 0.00007 0.00007 2.14395 A46 1.84160 -0.00005 0.00000 -0.00016 -0.00017 1.84143 A47 2.29780 0.00004 0.00000 0.00013 0.00014 2.29794 A48 2.14371 0.00000 0.00000 0.00003 0.00003 2.14374 A49 1.92983 0.00006 0.00000 0.00005 0.00005 1.92987 D1 -1.10261 0.00051 0.00000 0.03523 0.03524 -1.06738 D2 3.07044 0.00012 0.00000 0.03254 0.03255 3.10299 D3 0.93425 0.00003 0.00000 0.03582 0.03582 0.97007 D4 1.01490 0.00013 0.00000 0.04456 0.04455 1.05945 D5 -1.09523 -0.00026 0.00000 0.04188 0.04186 -1.05337 D6 3.05177 -0.00035 0.00000 0.04516 0.04513 3.09690 D7 3.09913 0.00013 0.00000 0.04097 0.04100 3.14013 D8 0.98900 -0.00026 0.00000 0.03828 0.03831 1.02731 D9 -1.14720 -0.00035 0.00000 0.04156 0.04159 -1.10561 D10 0.21692 -0.00036 0.00000 -0.05273 -0.05274 0.16417 D11 2.29709 0.00021 0.00000 -0.06992 -0.06996 2.22713 D12 -1.91330 -0.00021 0.00000 -0.07143 -0.07141 -1.98471 D13 -1.90192 -0.00011 0.00000 -0.06507 -0.06504 -1.96695 D14 0.17826 0.00046 0.00000 -0.08226 -0.08225 0.09600 D15 2.25106 0.00005 0.00000 -0.08376 -0.08370 2.16735 D16 2.28815 0.00024 0.00000 -0.06338 -0.06342 2.22472 D17 -1.91487 0.00080 0.00000 -0.08057 -0.08064 -1.99551 D18 0.15793 0.00039 0.00000 -0.08208 -0.08209 0.07584 D19 1.01446 -0.00042 0.00000 0.00226 0.00211 1.01657 D20 -1.78915 -0.00172 0.00000 -0.00793 -0.00803 -1.79718 D21 -3.12952 -0.00032 0.00000 0.00414 0.00409 -3.12543 D22 0.35006 -0.00163 0.00000 -0.00605 -0.00605 0.34400 D23 -0.88105 -0.00126 0.00000 0.00184 0.00184 -0.87921 D24 2.59853 -0.00256 0.00000 -0.00834 -0.00830 2.59023 D25 -1.46482 0.00181 0.00000 0.00532 0.00547 -1.45935 D26 2.58752 0.00211 0.00000 0.00774 0.00783 2.59534 D27 0.53825 0.00228 0.00000 0.00624 0.00632 0.54456 D28 0.42838 0.00240 0.00000 0.01380 0.01381 0.44220 D29 -1.80247 0.00269 0.00000 0.01622 0.01617 -1.78629 D30 2.43145 0.00287 0.00000 0.01472 0.01466 2.44611 D31 2.66676 0.00169 0.00000 0.01039 0.01046 2.67722 D32 0.43591 0.00198 0.00000 0.01281 0.01281 0.44872 D33 -1.61336 0.00216 0.00000 0.01130 0.01130 -1.60206 D34 0.83082 -0.00036 0.00000 0.04067 0.04063 0.87145 D35 -1.26641 -0.00071 0.00000 0.05381 0.05379 -1.21262 D36 2.97803 -0.00075 0.00000 0.05589 0.05585 3.03388 D37 3.00326 -0.00018 0.00000 0.03425 0.03425 3.03751 D38 0.90603 -0.00053 0.00000 0.04739 0.04740 0.95344 D39 -1.13271 -0.00057 0.00000 0.04947 0.04947 -1.08325 D40 -1.08996 0.00011 0.00000 0.03868 0.03871 -1.05125 D41 3.09601 -0.00024 0.00000 0.05182 0.05186 -3.13532 D42 1.05726 -0.00028 0.00000 0.05390 0.05392 1.11119 D43 -1.06862 0.00059 0.00000 -0.00400 -0.00385 -1.07247 D44 1.87912 0.00173 0.00000 -0.01408 -0.01397 1.86514 D45 3.09156 0.00030 0.00000 0.00443 0.00449 3.09605 D46 -0.24389 0.00143 0.00000 -0.00565 -0.00564 -0.24952 D47 0.95756 0.00070 0.00000 0.00729 0.00732 0.96488 D48 -2.37789 0.00184 0.00000 -0.00279 -0.00280 -2.38069 D49 2.64267 0.00166 0.00000 0.00652 0.00643 2.64910 D50 -1.56950 0.00159 0.00000 0.00355 0.00348 -1.56601 D51 0.61594 0.00112 0.00000 0.00349 0.00336 0.61931 D52 0.70295 0.00145 0.00000 0.01194 0.01194 0.71489 D53 2.77397 0.00137 0.00000 0.00896 0.00899 2.78297 D54 -1.32377 0.00091 0.00000 0.00890 0.00888 -1.31490 D55 -1.46484 0.00193 0.00000 0.01225 0.01224 -1.45260 D56 0.60618 0.00186 0.00000 0.00928 0.00929 0.61547 D57 2.79162 0.00140 0.00000 0.00922 0.00917 2.80079 D58 0.11425 -0.00040 0.00000 -0.01150 -0.01149 0.10276 D59 -2.88392 -0.00120 0.00000 -0.00414 -0.00411 -2.88803 D60 2.98733 0.00073 0.00000 -0.00351 -0.00352 2.98381 D61 -0.01084 -0.00006 0.00000 0.00385 0.00386 -0.00698 D62 2.84946 0.00118 0.00000 0.00652 0.00645 2.85592 D63 -0.27897 0.00109 0.00000 0.00675 0.00671 -0.27226 D64 0.02384 -0.00001 0.00000 -0.00326 -0.00326 0.02058 D65 -3.10459 -0.00010 0.00000 -0.00302 -0.00300 -3.10760 D66 -2.96043 -0.00101 0.00000 0.00681 0.00685 -2.95358 D67 0.16896 -0.00101 0.00000 0.00701 0.00704 0.17600 D68 -0.00617 0.00012 0.00000 -0.00302 -0.00303 -0.00920 D69 3.12322 0.00012 0.00000 -0.00282 -0.00284 3.12038 D70 0.58909 -0.00191 0.00000 -0.01712 -0.01717 0.57192 D71 2.83030 -0.00224 0.00000 -0.01915 -0.01915 2.81115 D72 -1.38847 -0.00234 0.00000 -0.01895 -0.01894 -1.40741 D73 -1.40673 -0.00246 0.00000 -0.01934 -0.01937 -1.42610 D74 0.83448 -0.00279 0.00000 -0.02136 -0.02135 0.81313 D75 2.89890 -0.00289 0.00000 -0.02116 -0.02114 2.87775 D76 2.78740 -0.00237 0.00000 -0.01742 -0.01749 2.76992 D77 -1.25457 -0.00270 0.00000 -0.01945 -0.01947 -1.27404 D78 0.80985 -0.00280 0.00000 -0.01925 -0.01926 0.79059 D79 0.02182 -0.00013 0.00000 0.00088 0.00089 0.02272 D80 -3.10894 -0.00012 0.00000 0.00070 0.00072 -3.10822 D81 -0.02796 0.00009 0.00000 0.00129 0.00128 -0.02668 D82 3.10193 0.00017 0.00000 0.00108 0.00105 3.10299 Item Value Threshold Converged? Maximum Force 0.002885 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.112238 0.001800 NO RMS Displacement 0.023466 0.001200 NO Predicted change in Energy=-2.293245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039231 -0.148760 0.144705 2 6 0 0.050631 0.058697 1.690326 3 6 0 2.490973 0.087454 0.705837 4 6 0 1.416639 0.014397 -0.438462 5 1 0 -0.449998 -1.118845 -0.101110 6 1 0 -0.690892 0.610595 -0.269122 7 1 0 1.655311 -0.849519 -1.045560 8 1 0 1.490928 0.890684 -1.070667 9 6 0 0.967563 -1.047579 2.109185 10 6 0 2.170802 -1.085780 1.571306 11 1 0 3.487952 0.094129 0.292855 12 1 0 -0.899235 0.007095 2.199652 13 6 0 2.243436 1.301816 1.662697 14 1 0 2.644650 1.014510 2.626418 15 1 0 2.742406 2.211219 1.354558 16 6 0 0.723987 1.473701 1.786572 17 1 0 0.427700 2.051570 2.650956 18 1 0 0.385465 2.011494 0.908954 19 6 0 2.784520 -2.412051 1.829451 20 6 0 0.683920 -2.351085 2.759326 21 8 0 1.834985 -3.121555 2.569866 22 8 0 3.832561 -2.874687 1.513855 23 8 0 -0.277190 -2.757750 3.327960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562068 0.000000 3 C 2.602422 2.631598 0.000000 4 C 1.576788 2.529759 1.571290 0.000000 5 H 1.081767 2.201472 3.279577 2.209610 0.000000 6 H 1.082837 2.166538 3.368752 2.196773 1.754201 7 H 2.186154 3.299232 2.154911 1.082536 2.323112 8 H 2.213360 3.223312 2.191172 1.083088 2.957269 9 C 2.383420 1.496681 2.361877 2.796421 2.626778 10 C 2.792390 2.412285 1.492656 2.412120 3.109125 11 H 3.538639 3.710708 1.079151 2.198072 4.139319 12 H 2.233092 1.079037 3.705597 3.510409 2.600588 13 C 3.101457 2.520813 1.565736 2.599213 4.028051 14 H 3.836054 2.918695 2.138148 3.449888 4.644077 15 H 3.843273 3.462909 2.234823 3.130273 4.837327 16 C 2.431174 1.570002 2.492369 2.749566 3.415095 17 H 3.367606 2.244222 3.449396 3.830480 4.289027 18 H 2.330481 2.129805 2.859432 2.620543 3.393707 19 C 3.991795 3.687560 2.756121 3.591961 3.982656 20 C 3.494199 2.711248 3.664523 4.044531 3.314555 21 O 4.269848 3.751201 3.768642 4.365690 4.045504 22 O 4.929100 4.789455 3.350676 4.242055 4.902183 23 O 4.122689 3.274399 4.757461 4.973912 3.804523 6 7 8 9 10 6 H 0.000000 7 H 2.870446 0.000000 8 H 2.341210 1.748130 0.000000 9 C 3.340114 3.234910 3.760617 0.000000 10 C 3.801863 2.677599 3.368777 1.318544 0.000000 11 H 4.247975 2.457722 2.545937 3.309820 2.182087 12 H 2.549993 4.217926 4.145913 2.146033 3.318784 13 C 3.580502 3.508388 2.864712 2.710509 2.390448 14 H 4.435442 4.235188 3.874899 2.707833 2.397709 15 H 4.121392 4.038621 3.031786 3.786726 3.353195 16 C 2.640589 3.779641 3.015282 2.553481 2.947975 17 H 3.443038 4.856705 4.040865 3.192130 3.747935 18 H 2.123423 3.690262 2.529262 3.337263 3.635828 19 C 5.061511 3.461547 4.581716 2.289403 1.484009 20 C 4.453443 4.204219 5.082241 1.484002 2.285434 21 O 5.326242 4.273844 5.428621 2.294781 2.292221 22 O 5.982293 3.923305 5.132350 3.449776 2.442320 23 O 4.945291 5.148164 5.982077 2.441210 3.445865 11 12 13 14 15 11 H 0.000000 12 H 4.784439 0.000000 13 C 2.209931 3.441076 0.000000 14 H 2.646464 3.708927 1.082717 0.000000 15 H 2.482966 4.339803 1.082097 1.749085 0.000000 16 C 3.431313 2.226302 1.534150 2.145960 2.191936 17 H 4.330977 2.478772 2.199019 2.447645 2.657819 18 H 3.698823 2.708130 2.126929 3.007919 2.406995 19 C 3.022727 4.422598 3.756779 3.520801 4.647787 20 C 4.463759 2.894932 4.120482 3.897352 5.198591 21 O 4.272903 4.171507 4.533872 4.214948 5.544264 22 O 3.228539 5.582552 4.471090 4.216014 5.203869 23 O 5.614390 3.050310 5.060310 4.822785 6.140271 16 17 18 19 20 16 C 0.000000 17 H 1.081147 0.000000 18 H 1.083527 1.742974 0.000000 19 C 4.398489 5.114038 5.115714 0.000000 20 C 3.946751 4.411436 4.748163 2.298022 0.000000 21 O 4.792103 5.361740 5.586406 1.397580 1.398023 22 O 5.352204 6.095415 6.010253 1.188285 3.426266 23 O 4.613395 4.907623 5.388543 3.426238 1.188467 21 22 23 21 O 0.000000 22 O 2.272975 0.000000 23 O 2.273399 4.493852 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 -1.543874 0.772659 1.380853 2 6 0 -1.120627 1.285853 -0.032495 3 6 0 -1.064649 -1.345064 -0.053786 4 6 0 -1.640833 -0.799184 1.302304 5 1 0 -0.839015 1.081134 2.141272 6 1 0 -2.512047 1.191382 1.625490 7 1 0 -1.048259 -1.232133 2.098102 8 1 0 -2.661688 -1.137012 1.431952 9 6 0 0.213049 0.634094 -0.223739 10 6 0 0.267834 -0.682129 -0.167937 11 1 0 -1.041335 -2.423960 -0.051292 12 1 0 -1.057439 2.360060 -0.112547 13 6 0 -1.841253 -0.777202 -1.289077 14 1 0 -1.135684 -0.763932 -2.110218 15 1 0 -2.687453 -1.380844 -1.589903 16 6 0 -2.235545 0.665503 -0.947390 17 1 0 -2.481611 1.259264 -1.816745 18 1 0 -3.122600 0.621324 -0.326736 19 6 0 1.681417 -1.111359 -0.027125 20 6 0 1.587432 1.183080 -0.114439 21 8 0 2.428056 0.070041 -0.019756 22 8 0 2.175934 -2.186841 0.076855 23 8 0 1.992190 2.300202 -0.088648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852145 0.8032851 0.6139128 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3062524098 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.697850745 A.U. after 12 cycles Convg = 0.6945D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002914005 0.001636013 -0.001930716 2 6 0.001005319 0.000703357 0.000615610 3 6 0.002178734 0.000572969 0.002514371 4 6 -0.000743608 -0.001205470 -0.000665423 5 1 0.001000011 -0.000476845 0.000638952 6 1 -0.000638441 -0.001327569 -0.001041208 7 1 0.000021466 0.001352685 -0.001954445 8 1 -0.000811596 0.000638089 0.001414178 9 6 -0.001957917 -0.002627036 -0.002563534 10 6 -0.005668810 -0.001983960 -0.004905429 11 1 0.000632505 -0.002986169 0.001362112 12 1 -0.001891681 0.000922282 -0.003441428 13 6 0.001683850 -0.002681931 0.001976215 14 1 0.002779890 0.004921367 0.000297251 15 1 -0.002555927 -0.000404397 -0.005360174 16 6 -0.001048180 -0.000156511 -0.001840947 17 1 0.002457837 -0.004756320 0.004066615 18 1 -0.002226998 0.004542046 0.004274460 19 6 0.002322206 0.001770252 0.003246911 20 6 0.000661549 0.001687453 0.003648671 21 8 0.000243132 0.000228510 0.000479998 22 8 -0.000195050 -0.000179586 -0.000404168 23 8 -0.000162297 -0.000189231 -0.000427872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668810 RMS 0.002285989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002805846 RMS 0.001040245 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 Eigenvalues --- 0.00459 0.00512 0.00665 0.01513 0.01518 Eigenvalues --- 0.02168 0.02342 0.02482 0.03141 0.03283 Eigenvalues --- 0.04583 0.04665 0.04722 0.04796 0.04964 Eigenvalues --- 0.05002 0.05191 0.05740 0.05836 0.06956 Eigenvalues --- 0.07761 0.07767 0.08281 0.08297 0.08998 Eigenvalues --- 0.09180 0.09365 0.09761 0.11004 0.11233 Eigenvalues --- 0.11641 0.12680 0.14374 0.15141 0.21451 Eigenvalues --- 0.22088 0.23097 0.23361 0.23921 0.25121 Eigenvalues --- 0.25593 0.26338 0.27493 0.27856 0.28865 Eigenvalues --- 0.29896 0.33816 0.35232 0.36198 0.36814 Eigenvalues --- 0.36976 0.37124 0.37380 0.37656 0.37802 Eigenvalues --- 0.37838 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59547 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00452 -0.00340 0.00019 0.00095 0.00292 R6 R7 R8 R9 R10 1 -0.00065 0.00072 0.00129 -0.00258 -0.00059 R11 R12 R13 R14 R15 1 0.00843 -0.00145 0.00058 0.00068 0.00004 R16 R17 R18 R19 R20 1 -0.00087 -0.00068 -0.00019 -0.00059 -0.00028 R21 R22 R23 R24 R25 1 0.00027 0.00061 0.00001 -0.00052 0.00010 A1 A2 A3 A4 A5 1 -0.01017 -0.02369 0.03101 -0.00745 0.00605 A6 A7 A8 A9 A10 1 0.00535 -0.03115 0.00779 0.01033 0.00586 A11 A12 A13 A14 A15 1 0.00610 -0.00101 0.03273 0.00349 -0.04306 A16 A17 A18 A19 A20 1 -0.00157 -0.00382 0.01100 -0.00458 0.01772 A21 A22 A23 A24 A25 1 -0.01660 0.03893 -0.03578 0.00329 -0.00595 A26 A27 A28 A29 A30 1 -0.00207 -0.00111 0.00447 -0.00141 0.00083 A31 A32 A33 A34 A35 1 0.00259 0.00642 -0.01625 0.00359 -0.00301 A36 A37 A38 A39 A40 1 0.00622 -0.00431 0.00450 -0.00425 0.00623 A41 A42 A43 A44 A45 1 0.00120 -0.00427 -0.00029 0.00053 -0.00025 A46 A47 A48 A49 D1 1 0.00063 -0.00055 -0.00008 -0.00018 -0.11818 D2 D3 D4 D5 D6 1 -0.10895 -0.11871 -0.14861 -0.13938 -0.14914 D7 D8 D9 D10 D11 1 -0.13656 -0.12733 -0.13709 0.17566 0.23216 D12 D13 D14 D15 D16 1 0.23733 0.21606 0.27256 0.27774 0.21021 D17 D18 D19 D20 D21 1 0.26671 0.27189 -0.00541 0.03335 -0.01227 D22 D23 D24 D25 D26 1 0.02649 -0.00346 0.03531 -0.02280 -0.03107 D27 D28 D29 D30 D31 1 -0.02550 -0.05089 -0.05917 -0.05359 -0.03833 D32 D33 D34 D35 D36 1 -0.04660 -0.04103 -0.13410 -0.17747 -0.18432 D37 D38 D39 D40 D41 1 -0.11368 -0.15705 -0.16390 -0.12902 -0.17239 D42 D43 D44 D45 D46 1 -0.17925 0.01122 0.03946 -0.01505 0.01320 D47 D48 D49 D50 D51 1 -0.02513 0.00311 -0.02289 -0.01308 -0.01295 D52 D53 D54 D55 D56 1 -0.04146 -0.03165 -0.03152 -0.04314 -0.03332 D57 D58 D59 D60 D61 1 -0.03320 0.03850 0.01801 0.00774 -0.01275 D62 D63 D64 D65 D66 1 -0.02590 -0.02632 0.01101 0.01059 -0.01784 D67 D68 D69 D70 D71 1 -0.01858 0.00979 0.00904 0.06126 0.06853 D72 D73 D74 D75 D76 1 0.06770 0.06812 0.07540 0.07457 0.06171 D77 D78 D79 D80 D81 1 0.06899 0.06816 -0.00255 -0.00190 -0.00463 D82 1 -0.00426 RFO step: Lambda0=4.632436941D-03 Lambda=-1.00320583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.02328666 RMS(Int)= 0.00046819 Iteration 2 RMS(Cart)= 0.00053073 RMS(Int)= 0.00007575 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95188 0.00189 0.00000 0.00139 0.00141 2.95329 R2 2.97970 -0.00115 0.00000 -0.00146 -0.00142 2.97828 R3 2.04424 -0.00010 0.00000 0.00006 0.00006 2.04430 R4 2.04627 -0.00015 0.00000 0.00028 0.00028 2.04654 R5 2.82832 0.00012 0.00000 0.00066 0.00066 2.82898 R6 2.03909 0.00000 0.00000 -0.00018 -0.00018 2.03891 R7 2.96687 0.00019 0.00000 -0.00004 -0.00006 2.96681 R8 2.96931 0.00144 0.00000 0.00009 0.00010 2.96941 R9 2.82071 0.00010 0.00000 -0.00082 -0.00082 2.81989 R10 2.03930 0.00004 0.00000 -0.00016 -0.00016 2.03914 R11 2.95881 0.00054 0.00000 0.00229 0.00229 2.96110 R12 2.04570 0.00002 0.00000 -0.00045 -0.00045 2.04525 R13 2.04674 -0.00036 0.00000 0.00017 0.00017 2.04691 R14 2.49169 0.00014 0.00000 0.00012 0.00011 2.49179 R15 2.80436 -0.00002 0.00000 0.00000 0.00000 2.80435 R16 2.80437 -0.00008 0.00000 -0.00027 -0.00027 2.80410 R17 2.04604 -0.00001 0.00000 -0.00020 -0.00020 2.04584 R18 2.04487 0.00001 0.00000 -0.00003 -0.00003 2.04484 R19 2.89912 0.00085 0.00000 0.00042 0.00039 2.89952 R20 2.04307 0.00004 0.00000 -0.00007 -0.00007 2.04300 R21 2.04757 -0.00051 0.00000 0.00008 0.00008 2.04765 R22 2.64104 0.00001 0.00000 0.00021 0.00022 2.64126 R23 2.24553 0.00001 0.00000 0.00000 0.00000 2.24554 R24 2.64188 0.00004 0.00000 -0.00013 -0.00013 2.64176 R25 2.24588 -0.00001 0.00000 0.00003 0.00003 2.24590 A1 1.87454 0.00030 0.00000 -0.00261 -0.00305 1.87148 A2 1.94527 -0.00019 0.00000 -0.00755 -0.00745 1.93782 A3 1.89614 0.00039 0.00000 0.00947 0.00960 1.90574 A4 1.93837 -0.00041 0.00000 -0.00245 -0.00237 1.93600 A5 1.91958 0.00002 0.00000 0.00195 0.00207 1.92164 A6 1.88968 -0.00008 0.00000 0.00154 0.00149 1.89117 A7 1.78645 0.00036 0.00000 -0.00876 -0.00884 1.77761 A8 1.99331 -0.00020 0.00000 0.00188 0.00200 1.99531 A9 1.77729 0.00088 0.00000 0.00384 0.00373 1.78102 A10 1.95181 0.00020 0.00000 0.00205 0.00204 1.95385 A11 1.96738 -0.00088 0.00000 0.00104 0.00111 1.96849 A12 1.97329 -0.00028 0.00000 -0.00059 -0.00060 1.97269 A13 1.81219 0.00046 0.00000 0.01066 0.01056 1.82274 A14 1.93184 0.00006 0.00000 0.00128 0.00138 1.93322 A15 1.95306 0.00016 0.00000 -0.01369 -0.01378 1.93928 A16 2.00967 -0.00008 0.00000 -0.00088 -0.00091 2.00876 A17 1.79401 -0.00071 0.00000 -0.00100 -0.00090 1.79311 A18 1.95534 0.00011 0.00000 0.00327 0.00324 1.95858 A19 1.94632 0.00002 0.00000 -0.00155 -0.00205 1.94427 A20 1.90541 0.00009 0.00000 0.00554 0.00562 1.91103 A21 1.94221 -0.00040 0.00000 -0.00517 -0.00511 1.93709 A22 1.87001 0.00048 0.00000 0.01226 0.01239 1.88240 A23 1.91832 0.00003 0.00000 -0.01110 -0.01101 1.90731 A24 1.87885 -0.00020 0.00000 0.00096 0.00095 1.87979 A25 2.05592 -0.00014 0.00000 -0.00206 -0.00215 2.05377 A26 2.28466 0.00046 0.00000 0.00025 0.00029 2.28495 A27 1.90465 -0.00001 0.00000 -0.00028 -0.00027 1.90438 A28 1.99270 0.00040 0.00000 0.00181 0.00172 1.99442 A29 2.36687 -0.00026 0.00000 -0.00052 -0.00047 2.36639 A30 1.90956 0.00002 0.00000 0.00026 0.00026 1.90982 A31 1.85414 0.00019 0.00000 0.00116 0.00118 1.85532 A32 1.98765 -0.00035 0.00000 0.00124 0.00131 1.98896 A33 1.86797 0.00035 0.00000 -0.00421 -0.00437 1.86361 A34 1.88137 0.00001 0.00000 0.00115 0.00112 1.88249 A35 1.90167 0.00022 0.00000 -0.00069 -0.00061 1.90106 A36 1.96658 -0.00038 0.00000 0.00131 0.00131 1.96789 A37 1.89531 0.00017 0.00000 -0.00079 -0.00083 1.89448 A38 1.99677 -0.00025 0.00000 0.00074 0.00077 1.99753 A39 1.83764 0.00019 0.00000 -0.00100 -0.00101 1.83662 A40 1.97780 -0.00015 0.00000 0.00117 0.00123 1.97903 A41 1.87511 0.00022 0.00000 0.00090 0.00087 1.87598 A42 1.87199 -0.00013 0.00000 -0.00115 -0.00116 1.87083 A43 1.83888 -0.00003 0.00000 -0.00012 -0.00012 1.83876 A44 2.30029 0.00002 0.00000 0.00018 0.00019 2.30048 A45 2.14395 0.00001 0.00000 -0.00007 -0.00007 2.14388 A46 1.84143 -0.00004 0.00000 0.00013 0.00012 1.84155 A47 2.29794 0.00004 0.00000 -0.00011 -0.00010 2.29784 A48 2.14374 0.00000 0.00000 -0.00002 -0.00002 2.14372 A49 1.92987 0.00006 0.00000 -0.00003 -0.00003 1.92985 D1 -1.06738 0.00036 0.00000 -0.03518 -0.03517 -1.10254 D2 3.10299 -0.00002 0.00000 -0.03290 -0.03290 3.07009 D3 0.97007 -0.00016 0.00000 -0.03573 -0.03572 0.93435 D4 1.05945 -0.00007 0.00000 -0.04456 -0.04457 1.01488 D5 -1.05337 -0.00045 0.00000 -0.04228 -0.04230 -1.09567 D6 3.09690 -0.00059 0.00000 -0.04511 -0.04513 3.05177 D7 3.14013 -0.00005 0.00000 -0.04119 -0.04116 3.09897 D8 1.02731 -0.00042 0.00000 -0.03891 -0.03889 0.98842 D9 -1.10561 -0.00056 0.00000 -0.04174 -0.04171 -1.14732 D10 0.16417 -0.00011 0.00000 0.05284 0.05282 0.21699 D11 2.22713 0.00055 0.00000 0.07054 0.07050 2.29762 D12 -1.98471 0.00012 0.00000 0.07208 0.07210 -1.91261 D13 -1.96695 0.00019 0.00000 0.06535 0.06538 -1.90158 D14 0.09600 0.00084 0.00000 0.08305 0.08306 0.17906 D15 2.16735 0.00042 0.00000 0.08459 0.08466 2.25201 D16 2.22472 0.00054 0.00000 0.06373 0.06369 2.28841 D17 -1.99551 0.00120 0.00000 0.08143 0.08137 -1.91414 D18 0.07584 0.00077 0.00000 0.08297 0.08297 0.15881 D19 1.01657 -0.00043 0.00000 -0.00220 -0.00235 1.01422 D20 -1.79718 -0.00169 0.00000 0.00672 0.00662 -1.79056 D21 -3.12543 -0.00034 0.00000 -0.00430 -0.00436 -3.12979 D22 0.34400 -0.00160 0.00000 0.00462 0.00461 0.34862 D23 -0.87921 -0.00130 0.00000 -0.00248 -0.00248 -0.88168 D24 2.59023 -0.00255 0.00000 0.00645 0.00649 2.59672 D25 -1.45935 0.00184 0.00000 -0.00397 -0.00383 -1.46318 D26 2.59534 0.00209 0.00000 -0.00547 -0.00538 2.58996 D27 0.54456 0.00226 0.00000 -0.00380 -0.00372 0.54085 D28 0.44220 0.00238 0.00000 -0.01164 -0.01162 0.43057 D29 -1.78629 0.00263 0.00000 -0.01313 -0.01318 -1.79947 D30 2.44611 0.00281 0.00000 -0.01146 -0.01151 2.43460 D31 2.67722 0.00166 0.00000 -0.00840 -0.00834 2.66888 D32 0.44872 0.00191 0.00000 -0.00989 -0.00989 0.43883 D33 -1.60206 0.00209 0.00000 -0.00822 -0.00822 -1.61028 D34 0.87145 -0.00055 0.00000 -0.04113 -0.04117 0.83028 D35 -1.21262 -0.00097 0.00000 -0.05467 -0.05470 -1.26732 D36 3.03388 -0.00102 0.00000 -0.05683 -0.05687 2.97701 D37 3.03751 -0.00033 0.00000 -0.03485 -0.03485 3.00266 D38 0.95344 -0.00075 0.00000 -0.04839 -0.04838 0.90506 D39 -1.08325 -0.00080 0.00000 -0.05054 -0.05055 -1.13379 D40 -1.05125 -0.00002 0.00000 -0.03989 -0.03986 -1.09111 D41 -3.13532 -0.00045 0.00000 -0.05343 -0.05339 3.09448 D42 1.11119 -0.00050 0.00000 -0.05559 -0.05556 1.05563 D43 -1.07247 0.00062 0.00000 0.00421 0.00436 -1.06811 D44 1.86514 0.00180 0.00000 0.01546 0.01557 1.88071 D45 3.09605 0.00028 0.00000 -0.00431 -0.00425 3.09180 D46 -0.24952 0.00145 0.00000 0.00694 0.00696 -0.24257 D47 0.96488 0.00069 0.00000 -0.00717 -0.00713 0.95775 D48 -2.38069 0.00186 0.00000 0.00408 0.00407 -2.37662 D49 2.64910 0.00160 0.00000 -0.00301 -0.00310 2.64600 D50 -1.56601 0.00155 0.00000 -0.00012 -0.00018 -1.56620 D51 0.61931 0.00108 0.00000 -0.00077 -0.00090 0.61841 D52 0.71489 0.00138 0.00000 -0.00931 -0.00930 0.70559 D53 2.78297 0.00133 0.00000 -0.00642 -0.00638 2.77658 D54 -1.31490 0.00086 0.00000 -0.00707 -0.00710 -1.32200 D55 -1.45260 0.00188 0.00000 -0.00939 -0.00941 -1.46201 D56 0.61547 0.00183 0.00000 -0.00650 -0.00649 0.60898 D57 2.80079 0.00136 0.00000 -0.00715 -0.00720 2.79359 D58 0.10276 -0.00035 0.00000 0.01116 0.01117 0.11392 D59 -2.88803 -0.00118 0.00000 0.00298 0.00301 -2.88502 D60 2.98381 0.00074 0.00000 0.00424 0.00423 2.98804 D61 -0.00698 -0.00009 0.00000 -0.00393 -0.00392 -0.01090 D62 2.85592 0.00115 0.00000 -0.00539 -0.00545 2.85047 D63 -0.27226 0.00106 0.00000 -0.00567 -0.00571 -0.27797 D64 0.02058 0.00000 0.00000 0.00322 0.00322 0.02381 D65 -3.10760 -0.00008 0.00000 0.00294 0.00296 -3.10463 D66 -2.95358 -0.00104 0.00000 -0.00783 -0.00778 -2.96136 D67 0.17600 -0.00105 0.00000 -0.00793 -0.00790 0.16811 D68 -0.00920 0.00013 0.00000 0.00319 0.00317 -0.00603 D69 3.12038 0.00013 0.00000 0.00308 0.00306 3.12344 D70 0.57192 -0.00185 0.00000 0.01475 0.01470 0.58662 D71 2.81115 -0.00216 0.00000 0.01599 0.01599 2.82714 D72 -1.40741 -0.00227 0.00000 0.01585 0.01585 -1.39156 D73 -1.42610 -0.00237 0.00000 0.01591 0.01588 -1.41023 D74 0.81313 -0.00268 0.00000 0.01715 0.01717 0.83030 D75 2.87775 -0.00278 0.00000 0.01701 0.01703 2.89478 D76 2.76992 -0.00229 0.00000 0.01411 0.01405 2.78397 D77 -1.27404 -0.00261 0.00000 0.01536 0.01534 -1.25870 D78 0.79059 -0.00271 0.00000 0.01521 0.01520 0.80579 D79 0.02272 -0.00013 0.00000 -0.00107 -0.00105 0.02166 D80 -3.10822 -0.00012 0.00000 -0.00098 -0.00096 -3.10918 D81 -0.02668 0.00008 0.00000 -0.00114 -0.00115 -0.02783 D82 3.10299 0.00016 0.00000 -0.00089 -0.00092 3.10207 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.114330 0.001800 NO RMS Displacement 0.023310 0.001200 NO Predicted change in Energy= 4.509072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035692 -0.167248 0.147586 2 6 0 0.051968 0.061489 1.691082 3 6 0 2.491850 0.081014 0.704386 4 6 0 1.413386 0.036815 -0.437579 5 1 0 -0.407287 -1.157966 -0.077542 6 1 0 -0.715978 0.557866 -0.281686 7 1 0 1.657814 -0.789018 -1.093037 8 1 0 1.471752 0.948143 -1.020122 9 6 0 0.966688 -1.045388 2.114415 10 6 0 2.166345 -1.090821 1.569010 11 1 0 3.488140 0.081198 0.289911 12 1 0 -0.897584 0.017393 2.201497 13 6 0 2.248866 1.296108 1.663466 14 1 0 2.639572 1.003417 2.629760 15 1 0 2.756221 2.202815 1.361181 16 6 0 0.729098 1.475451 1.774803 17 1 0 0.428038 2.065899 2.628931 18 1 0 0.397659 2.002745 0.888107 19 6 0 2.776880 -2.417959 1.829404 20 6 0 0.680400 -2.346664 2.767853 21 8 0 1.827716 -3.121938 2.575762 22 8 0 3.822240 -2.885113 1.511575 23 8 0 -0.280206 -2.748484 3.340795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562812 0.000000 3 C 2.600025 2.631914 0.000000 4 C 1.576036 2.526908 1.571344 0.000000 5 H 1.081798 2.196819 3.248303 2.207256 0.000000 6 H 1.082984 2.174384 3.389673 2.197724 1.755290 7 H 2.189454 3.324669 2.164093 1.082299 2.330664 8 H 2.209078 3.186309 2.183217 1.083180 2.975724 9 C 2.375776 1.497031 2.362855 2.807736 2.589432 10 C 2.778921 2.411081 1.492221 2.421758 3.056015 11 H 3.535445 3.710923 1.079066 2.199048 4.104254 12 H 2.235061 1.078942 3.705894 3.507945 2.610723 13 C 3.107814 2.520200 1.566949 2.588095 4.013569 14 H 3.832582 2.909303 2.140027 3.441863 4.613503 15 H 3.858081 3.465126 2.236809 3.119343 4.834517 16 C 2.435405 1.569969 2.489486 2.726272 3.414299 17 H 3.370320 2.244693 3.450067 3.806780 4.291394 18 H 2.333459 2.129024 2.848234 2.579540 3.401545 19 C 3.975522 3.686726 2.755318 3.608912 3.919560 20 C 3.482590 2.711745 3.665087 4.061161 3.269914 21 O 4.254236 3.751020 3.768557 4.385159 3.986534 22 O 4.912321 4.788490 3.349537 4.259042 4.837068 23 O 4.113289 3.275338 4.758256 4.990216 3.772389 6 7 8 9 10 6 H 0.000000 7 H 2.847328 0.000000 8 H 2.341744 1.748617 0.000000 9 C 3.338127 3.291069 3.748943 0.000000 10 C 3.801451 2.726937 3.368001 1.318601 0.000000 11 H 4.269490 2.453551 2.556091 3.309944 2.181023 12 H 2.547801 4.246682 4.105955 2.147696 3.319012 13 C 3.622005 3.506480 2.815427 2.707386 2.390222 14 H 4.464836 4.246869 3.832558 2.694759 2.394779 15 H 4.178641 4.022530 2.982393 3.784258 3.352489 16 C 2.675698 3.770258 2.939591 2.554685 2.948522 17 H 3.471977 4.849324 3.956552 3.199215 3.756331 18 H 2.167091 3.647857 2.430473 3.334478 3.627951 19 C 5.050970 3.527949 4.599326 2.289536 1.483865 20 C 4.436874 4.276455 5.082394 1.484001 2.285256 21 O 5.308140 4.351032 5.442669 2.294835 2.292086 22 O 5.972044 3.982757 5.160245 3.449953 2.442288 23 O 4.923841 5.220565 5.979297 2.441165 3.445676 11 12 13 14 15 11 H 0.000000 12 H 4.784642 0.000000 13 C 2.213246 3.438711 0.000000 14 H 2.654327 3.696908 1.082610 0.000000 15 H 2.486882 4.339641 1.082082 1.749701 0.000000 16 C 3.429454 2.225780 1.534358 2.145618 2.193027 17 H 4.332929 2.477165 2.200026 2.453519 2.654500 18 H 3.687987 2.710031 2.127788 3.009682 2.413843 19 C 3.020218 4.423921 3.755081 3.516424 4.644482 20 C 4.462971 2.898199 4.116982 3.883357 5.194758 21 O 4.271089 4.174055 4.530870 4.204828 5.539885 22 O 3.225381 5.583660 4.470032 4.215412 5.200579 23 O 5.613860 3.054379 5.056516 4.807019 6.136295 16 17 18 19 20 16 C 0.000000 17 H 1.081110 0.000000 18 H 1.083569 1.742234 0.000000 19 C 4.399436 5.124577 5.107774 0.000000 20 C 3.949314 4.421956 4.746656 2.298042 0.000000 21 O 4.794214 5.373600 5.581722 1.397694 1.397957 22 O 5.352694 6.105866 6.000634 1.188286 3.426268 23 O 4.616562 4.917991 5.389745 3.426270 1.188481 21 22 23 21 O 0.000000 22 O 2.273039 0.000000 23 O 2.273341 4.493860 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 -1.523054 0.772657 1.386734 2 6 0 -1.115816 1.289315 -0.030870 3 6 0 -1.067682 -1.342041 -0.055769 4 6 0 -1.668031 -0.793640 1.288835 5 1 0 -0.783366 1.046671 2.127049 6 1 0 -2.469336 1.217110 1.669339 7 1 0 -1.130891 -1.257840 2.105762 8 1 0 -2.706311 -1.092675 1.365199 9 6 0 0.216124 0.634318 -0.225852 10 6 0 0.266172 -0.681889 -0.164190 11 1 0 -1.045473 -2.420875 -0.052934 12 1 0 -1.052612 2.363408 -0.111162 13 6 0 -1.838655 -0.768513 -1.293508 14 1 0 -1.128232 -0.745558 -2.110096 15 1 0 -2.681787 -1.371511 -1.604029 16 6 0 -2.236575 0.670456 -0.939559 17 1 0 -2.494498 1.268950 -1.802160 18 1 0 -3.117249 0.619312 -0.310339 19 6 0 1.678164 -1.116007 -0.023914 20 6 0 1.592332 1.178586 -0.115939 21 8 0 2.429016 0.062866 -0.018920 22 8 0 2.169046 -2.193029 0.081362 23 8 0 2.000922 2.294357 -0.091496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871941 0.8030594 0.6137320 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4471861839 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.697808873 A.U. after 12 cycles Convg = 0.6963D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936571 0.001255586 -0.001826515 2 6 0.001106267 0.000555073 0.000594697 3 6 0.002039241 0.000780467 0.002439936 4 6 -0.000684360 -0.000778622 -0.000660299 5 1 0.000475413 -0.000110690 0.000150442 6 1 -0.000251935 -0.000823734 -0.000619789 7 1 0.000012507 0.000939118 -0.001214418 8 1 -0.000702361 0.000083150 0.000715451 9 6 -0.001866365 -0.002576814 -0.002731275 10 6 -0.005406207 -0.002007776 -0.004842199 11 1 0.000627434 -0.002683598 0.001392193 12 1 -0.001889448 0.000625900 -0.003465986 13 6 0.001474992 -0.002974205 0.002140308 14 1 0.002875329 0.005018026 0.000351298 15 1 -0.002558639 -0.000393185 -0.005500302 16 6 -0.001218288 -0.000094554 -0.001949666 17 1 0.002453949 -0.004838594 0.004254431 18 1 -0.002247148 0.004719710 0.004253517 19 6 0.002266179 0.001724188 0.003175006 20 6 0.000670819 0.001719771 0.003694493 21 8 0.000245137 0.000227457 0.000473742 22 8 -0.000192678 -0.000176206 -0.000394400 23 8 -0.000166409 -0.000190469 -0.000430664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500302 RMS 0.002260678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002860577 RMS 0.001037020 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Eigenvalues --- 0.00458 0.00542 0.00670 0.01513 0.01518 Eigenvalues --- 0.02165 0.02342 0.02483 0.03141 0.03283 Eigenvalues --- 0.04583 0.04665 0.04722 0.04796 0.04964 Eigenvalues --- 0.05002 0.05191 0.05744 0.05836 0.06956 Eigenvalues --- 0.07760 0.07765 0.08280 0.08297 0.08995 Eigenvalues --- 0.09178 0.09365 0.09763 0.11004 0.11230 Eigenvalues --- 0.11644 0.12685 0.14373 0.15139 0.21457 Eigenvalues --- 0.22076 0.23096 0.23324 0.23911 0.25047 Eigenvalues --- 0.25590 0.26320 0.27472 0.27810 0.28794 Eigenvalues --- 0.29885 0.33806 0.35224 0.36199 0.36815 Eigenvalues --- 0.36976 0.37125 0.37381 0.37653 0.37801 Eigenvalues --- 0.37836 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59510 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00468 -0.00329 0.00019 0.00095 0.00282 R6 R7 R8 R9 R10 1 -0.00065 0.00056 0.00117 -0.00264 -0.00058 R11 R12 R13 R14 R15 1 0.00815 -0.00146 0.00059 0.00054 0.00003 R16 R17 R18 R19 R20 1 -0.00089 -0.00069 -0.00018 -0.00054 -0.00028 R21 R22 R23 R24 R25 1 0.00029 0.00067 0.00001 -0.00048 0.00010 A1 A2 A3 A4 A5 1 -0.01297 -0.02313 0.03190 -0.00691 0.00685 A6 A7 A8 A9 A10 1 0.00500 -0.03171 0.00840 0.00995 0.00592 A11 A12 A13 A14 A15 1 0.00658 -0.00130 0.03233 0.00425 -0.04404 A16 A17 A18 A19 A20 1 -0.00194 -0.00288 0.01077 -0.00813 0.01849 A21 A22 A23 A24 A25 1 -0.01630 0.04006 -0.03531 0.00325 -0.00673 A26 A27 A28 A29 A30 1 -0.00173 -0.00109 0.00399 -0.00127 0.00087 A31 A32 A33 A34 A35 1 0.00287 0.00647 -0.01678 0.00349 -0.00233 A36 A37 A38 A39 A40 1 0.00587 -0.00483 0.00460 -0.00416 0.00645 A41 A42 A43 A44 A45 1 0.00129 -0.00425 -0.00035 0.00056 -0.00021 A46 A47 A48 A49 D1 1 0.00057 -0.00053 -0.00004 -0.00018 -0.11824 D2 D3 D4 D5 D6 1 -0.10905 -0.11866 -0.14881 -0.13962 -0.14923 D7 D8 D9 D10 D11 1 -0.13655 -0.12735 -0.13697 0.17574 0.23239 D12 D13 D14 D15 D16 1 0.23808 0.21647 0.27312 0.27881 0.21021 D17 D18 D19 D20 D21 1 0.26686 0.27254 -0.00652 0.03291 -0.01294 D22 D23 D24 D25 D26 1 0.02650 -0.00399 0.03544 -0.02072 -0.02893 D27 D28 D29 D30 D31 1 -0.02350 -0.04950 -0.05771 -0.05227 -0.03665 D32 D33 D34 D35 D36 1 -0.04486 -0.03943 -0.13464 -0.17817 -0.18526 D37 D38 D39 D40 D41 1 -0.11398 -0.15751 -0.16460 -0.12938 -0.17291 D42 D43 D44 D45 D46 1 -0.18000 0.01230 0.03985 -0.01479 0.01275 D47 D48 D49 D50 D51 1 -0.02505 0.00249 -0.02179 -0.01184 -0.01254 D52 D53 D54 D55 D56 1 -0.03999 -0.03003 -0.03073 -0.04170 -0.03175 D57 D58 D59 D60 D61 1 -0.03245 0.03849 0.01845 0.00732 -0.01272 D62 D63 D64 D65 D66 1 -0.02667 -0.02695 0.01105 0.01076 -0.01717 D67 D68 D69 D70 D71 1 -0.01795 0.00970 0.00892 0.05956 0.06671 D72 D73 D74 D75 D76 1 0.06610 0.06596 0.07312 0.07251 0.05945 D77 D78 D79 D80 D81 1 0.06660 0.06599 -0.00243 -0.00175 -0.00473 D82 1 -0.00448 RFO step: Lambda0=5.166117360D-03 Lambda=-9.78200460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.098 Iteration 1 RMS(Cart)= 0.02292123 RMS(Int)= 0.00048409 Iteration 2 RMS(Cart)= 0.00054756 RMS(Int)= 0.00007612 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95329 0.00183 0.00000 0.00147 0.00151 2.95479 R2 2.97828 -0.00111 0.00000 -0.00227 -0.00223 2.97605 R3 2.04430 -0.00009 0.00000 0.00007 0.00007 2.04437 R4 2.04654 -0.00015 0.00000 0.00025 0.00025 2.04679 R5 2.82898 0.00011 0.00000 0.00010 0.00009 2.82907 R6 2.03891 0.00000 0.00000 -0.00014 -0.00014 2.03877 R7 2.96681 0.00018 0.00000 -0.00054 -0.00057 2.96624 R8 2.96941 0.00139 0.00000 -0.00062 -0.00063 2.96878 R9 2.81989 0.00009 0.00000 -0.00098 -0.00099 2.81890 R10 2.03914 0.00004 0.00000 -0.00011 -0.00011 2.03903 R11 2.96110 0.00050 0.00000 0.00142 0.00143 2.96253 R12 2.04525 0.00002 0.00000 -0.00047 -0.00047 2.04478 R13 2.04691 -0.00035 0.00000 0.00018 0.00018 2.04710 R14 2.49179 0.00012 0.00000 -0.00017 -0.00020 2.49160 R15 2.80435 -0.00002 0.00000 -0.00003 -0.00004 2.80432 R16 2.80410 -0.00007 0.00000 -0.00029 -0.00029 2.80381 R17 2.04584 -0.00001 0.00000 -0.00015 -0.00015 2.04569 R18 2.04484 0.00001 0.00000 0.00005 0.00005 2.04489 R19 2.89952 0.00083 0.00000 0.00173 0.00171 2.90123 R20 2.04300 0.00004 0.00000 -0.00003 -0.00003 2.04298 R21 2.04765 -0.00050 0.00000 0.00006 0.00006 2.04770 R22 2.64126 0.00001 0.00000 0.00026 0.00027 2.64153 R23 2.24554 0.00001 0.00000 0.00000 0.00000 2.24554 R24 2.64176 0.00004 0.00000 -0.00005 -0.00005 2.64170 R25 2.24590 -0.00001 0.00000 0.00001 0.00001 2.24592 A1 1.87148 0.00031 0.00000 -0.00247 -0.00290 1.86858 A2 1.93782 -0.00016 0.00000 -0.00801 -0.00792 1.92990 A3 1.90574 0.00033 0.00000 0.00973 0.00987 1.91561 A4 1.93600 -0.00039 0.00000 -0.00260 -0.00252 1.93348 A5 1.92164 0.00001 0.00000 0.00239 0.00250 1.92415 A6 1.89117 -0.00009 0.00000 0.00120 0.00116 1.89233 A7 1.77761 0.00040 0.00000 -0.00734 -0.00742 1.77019 A8 1.99531 -0.00021 0.00000 0.00095 0.00107 1.99638 A9 1.78102 0.00084 0.00000 0.00531 0.00519 1.78621 A10 1.95385 0.00019 0.00000 0.00262 0.00261 1.95646 A11 1.96849 -0.00086 0.00000 -0.00071 -0.00062 1.96787 A12 1.97269 -0.00027 0.00000 -0.00120 -0.00121 1.97148 A13 1.82274 0.00040 0.00000 0.01226 0.01216 1.83490 A14 1.93322 0.00005 0.00000 0.00204 0.00215 1.93537 A15 1.93928 0.00021 0.00000 -0.01527 -0.01537 1.92391 A16 2.00876 -0.00008 0.00000 -0.00194 -0.00199 2.00677 A17 1.79311 -0.00069 0.00000 -0.00053 -0.00039 1.79272 A18 1.95858 0.00009 0.00000 0.00300 0.00297 1.96156 A19 1.94427 0.00002 0.00000 -0.00294 -0.00345 1.94082 A20 1.91103 0.00006 0.00000 0.00597 0.00607 1.91711 A21 1.93709 -0.00036 0.00000 -0.00529 -0.00526 1.93184 A22 1.88240 0.00041 0.00000 0.01343 0.01358 1.89598 A23 1.90731 0.00007 0.00000 -0.01136 -0.01128 1.89603 A24 1.87979 -0.00019 0.00000 0.00087 0.00086 1.88065 A25 2.05377 -0.00012 0.00000 -0.00280 -0.00288 2.05089 A26 2.28495 0.00045 0.00000 0.00235 0.00240 2.28735 A27 1.90438 -0.00001 0.00000 -0.00013 -0.00011 1.90427 A28 1.99442 0.00038 0.00000 0.00265 0.00255 1.99696 A29 2.36639 -0.00026 0.00000 -0.00069 -0.00068 2.36571 A30 1.90982 0.00002 0.00000 0.00030 0.00028 1.91010 A31 1.85532 0.00018 0.00000 0.00212 0.00213 1.85744 A32 1.98896 -0.00036 0.00000 -0.00032 -0.00025 1.98870 A33 1.86361 0.00039 0.00000 -0.00283 -0.00296 1.86065 A34 1.88249 0.00002 0.00000 0.00126 0.00124 1.88372 A35 1.90106 0.00023 0.00000 0.00019 0.00028 1.90135 A36 1.96789 -0.00040 0.00000 -0.00025 -0.00026 1.96763 A37 1.89448 0.00017 0.00000 0.00024 0.00023 1.89471 A38 1.99753 -0.00026 0.00000 -0.00080 -0.00078 1.99675 A39 1.83662 0.00020 0.00000 -0.00002 -0.00004 1.83658 A40 1.97903 -0.00016 0.00000 -0.00034 -0.00030 1.97874 A41 1.87598 0.00022 0.00000 0.00197 0.00193 1.87791 A42 1.87083 -0.00012 0.00000 -0.00085 -0.00085 1.86998 A43 1.83876 -0.00003 0.00000 -0.00021 -0.00021 1.83856 A44 2.30048 0.00002 0.00000 0.00025 0.00025 2.30073 A45 2.14388 0.00001 0.00000 -0.00004 -0.00004 2.14384 A46 1.84155 -0.00004 0.00000 -0.00002 -0.00003 1.84152 A47 2.29784 0.00004 0.00000 0.00003 0.00004 2.29788 A48 2.14372 0.00000 0.00000 0.00000 0.00000 2.14372 A49 1.92985 0.00006 0.00000 0.00003 0.00003 1.92988 D1 -1.10254 0.00051 0.00000 -0.03383 -0.03383 -1.13638 D2 3.07009 0.00012 0.00000 -0.03271 -0.03271 3.03738 D3 0.93435 0.00000 0.00000 -0.03531 -0.03531 0.89905 D4 1.01488 0.00013 0.00000 -0.04338 -0.04340 0.97148 D5 -1.09567 -0.00025 0.00000 -0.04226 -0.04228 -1.13795 D6 3.05177 -0.00037 0.00000 -0.04486 -0.04487 3.00690 D7 3.09897 0.00014 0.00000 -0.04063 -0.04061 3.05836 D8 0.98842 -0.00025 0.00000 -0.03951 -0.03949 0.94893 D9 -1.14732 -0.00037 0.00000 -0.04211 -0.04208 -1.18940 D10 0.21699 -0.00035 0.00000 0.05209 0.05206 0.26905 D11 2.29762 0.00022 0.00000 0.07081 0.07077 2.36839 D12 -1.91261 -0.00020 0.00000 0.07240 0.07242 -1.84019 D13 -1.90158 -0.00011 0.00000 0.06503 0.06505 -1.83653 D14 0.17906 0.00045 0.00000 0.08375 0.08375 0.26281 D15 2.25201 0.00003 0.00000 0.08534 0.08540 2.33741 D16 2.28841 0.00024 0.00000 0.06364 0.06359 2.35201 D17 -1.91414 0.00081 0.00000 0.08236 0.08230 -1.83184 D18 0.15881 0.00038 0.00000 0.08395 0.08395 0.24276 D19 1.01422 -0.00041 0.00000 -0.00375 -0.00390 1.01032 D20 -1.79056 -0.00171 0.00000 -0.00121 -0.00131 -1.79188 D21 -3.12979 -0.00032 0.00000 -0.00578 -0.00584 -3.13563 D22 0.34862 -0.00162 0.00000 -0.00325 -0.00326 0.34536 D23 -0.88168 -0.00127 0.00000 -0.00578 -0.00580 -0.88748 D24 2.59672 -0.00257 0.00000 -0.00325 -0.00321 2.59350 D25 -1.46318 0.00184 0.00000 0.00296 0.00310 -1.46008 D26 2.58996 0.00211 0.00000 0.00383 0.00391 2.59387 D27 0.54085 0.00226 0.00000 0.00532 0.00540 0.54624 D28 0.43057 0.00241 0.00000 -0.00297 -0.00296 0.42762 D29 -1.79947 0.00269 0.00000 -0.00210 -0.00215 -1.80162 D30 2.43460 0.00284 0.00000 -0.00061 -0.00066 2.43395 D31 2.66888 0.00169 0.00000 -0.00099 -0.00092 2.66795 D32 0.43883 0.00196 0.00000 -0.00011 -0.00011 0.43872 D33 -1.61028 0.00212 0.00000 0.00138 0.00138 -1.60890 D34 0.83028 -0.00036 0.00000 -0.04250 -0.04254 0.78774 D35 -1.26732 -0.00071 0.00000 -0.05670 -0.05672 -1.32404 D36 2.97701 -0.00075 0.00000 -0.05907 -0.05911 2.91791 D37 3.00266 -0.00017 0.00000 -0.03588 -0.03587 2.96679 D38 0.90506 -0.00053 0.00000 -0.05007 -0.05005 0.85500 D39 -1.13379 -0.00056 0.00000 -0.05244 -0.05244 -1.18623 D40 -1.09111 0.00013 0.00000 -0.04175 -0.04171 -1.13281 D41 3.09448 -0.00022 0.00000 -0.05594 -0.05589 3.03859 D42 1.05563 -0.00026 0.00000 -0.05831 -0.05828 0.99735 D43 -1.06811 0.00059 0.00000 0.00643 0.00659 -1.06152 D44 1.88071 0.00172 0.00000 0.02375 0.02386 1.90457 D45 3.09180 0.00029 0.00000 -0.00367 -0.00360 3.08820 D46 -0.24257 0.00142 0.00000 0.01364 0.01367 -0.22890 D47 0.95775 0.00071 0.00000 -0.00593 -0.00589 0.95185 D48 -2.37662 0.00184 0.00000 0.01138 0.01138 -2.36524 D49 2.64600 0.00162 0.00000 0.00595 0.00585 2.65184 D50 -1.56620 0.00155 0.00000 0.00873 0.00865 -1.55754 D51 0.61841 0.00109 0.00000 0.00605 0.00591 0.62432 D52 0.70559 0.00142 0.00000 -0.00180 -0.00179 0.70380 D53 2.77658 0.00135 0.00000 0.00099 0.00101 2.77759 D54 -1.32200 0.00089 0.00000 -0.00169 -0.00173 -1.32373 D55 -1.46201 0.00192 0.00000 -0.00075 -0.00076 -1.46278 D56 0.60898 0.00185 0.00000 0.00203 0.00204 0.61102 D57 2.79359 0.00138 0.00000 -0.00065 -0.00070 2.79289 D58 0.11392 -0.00040 0.00000 0.01000 0.01002 0.12394 D59 -2.88502 -0.00119 0.00000 -0.00263 -0.00260 -2.88762 D60 2.98804 0.00073 0.00000 0.00859 0.00858 2.99662 D61 -0.01090 -0.00007 0.00000 -0.00404 -0.00403 -0.01493 D62 2.85047 0.00118 0.00000 0.00012 0.00006 2.85053 D63 -0.27797 0.00109 0.00000 -0.00049 -0.00054 -0.27851 D64 0.02381 -0.00001 0.00000 0.00294 0.00295 0.02675 D65 -3.10463 -0.00010 0.00000 0.00233 0.00235 -3.10229 D66 -2.96136 -0.00100 0.00000 -0.01328 -0.01322 -2.97459 D67 0.16811 -0.00101 0.00000 -0.01315 -0.01311 0.15500 D68 -0.00603 0.00012 0.00000 0.00364 0.00363 -0.00240 D69 3.12344 0.00011 0.00000 0.00377 0.00374 3.12719 D70 0.58662 -0.00191 0.00000 0.00608 0.00603 0.59265 D71 2.82714 -0.00223 0.00000 0.00495 0.00495 2.83210 D72 -1.39156 -0.00234 0.00000 0.00500 0.00500 -1.38656 D73 -1.41023 -0.00243 0.00000 0.00498 0.00494 -1.40529 D74 0.83030 -0.00276 0.00000 0.00385 0.00386 0.83415 D75 2.89478 -0.00286 0.00000 0.00389 0.00390 2.89868 D76 2.78397 -0.00235 0.00000 0.00342 0.00336 2.78733 D77 -1.25870 -0.00267 0.00000 0.00229 0.00228 -1.25642 D78 0.80579 -0.00278 0.00000 0.00234 0.00232 0.80811 D79 0.02166 -0.00013 0.00000 -0.00171 -0.00169 0.01998 D80 -3.10918 -0.00012 0.00000 -0.00182 -0.00179 -3.11097 D81 -0.02783 0.00009 0.00000 -0.00056 -0.00058 -0.02841 D82 3.10207 0.00017 0.00000 -0.00001 -0.00004 3.10202 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.124589 0.001800 NO RMS Displacement 0.022931 0.001200 NO Predicted change in Energy=-2.410843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031321 -0.183369 0.146603 2 6 0 0.051933 0.062670 1.688486 3 6 0 2.491613 0.072275 0.700831 4 6 0 1.410244 0.060474 -0.438721 5 1 0 -0.363954 -1.191836 -0.060068 6 1 0 -0.737709 0.507682 -0.296799 7 1 0 1.658254 -0.723088 -1.142538 8 1 0 1.453939 1.005106 -0.967162 9 6 0 0.963212 -1.045205 2.116783 10 6 0 2.159518 -1.097440 1.564917 11 1 0 3.487688 0.064176 0.286076 12 1 0 -0.898669 0.025901 2.197370 13 6 0 2.254378 1.288795 1.660776 14 1 0 2.640738 0.995025 2.628403 15 1 0 2.765950 2.193125 1.358385 16 6 0 0.734037 1.474223 1.766659 17 1 0 0.432779 2.069423 2.617394 18 1 0 0.405292 1.998845 0.877342 19 6 0 2.769874 -2.422830 1.833638 20 6 0 0.676664 -2.342015 2.778879 21 8 0 1.821999 -3.120424 2.587854 22 8 0 3.814075 -2.893228 1.516784 23 8 0 -0.282649 -2.738533 3.357666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563609 0.000000 3 C 2.595712 2.632032 0.000000 4 C 1.574857 2.523891 1.571012 0.000000 5 H 1.081833 2.191846 3.214220 2.204413 0.000000 6 H 1.083116 2.182413 3.407839 2.198599 1.756160 7 H 2.192680 3.348490 2.173730 1.082053 2.341110 8 H 2.204301 3.147423 2.174659 1.083277 2.992342 9 C 2.369275 1.497081 2.364253 2.820100 2.553733 10 C 2.765306 2.408950 1.491699 2.432435 3.002899 11 H 3.530462 3.710953 1.079006 2.200255 4.066022 12 H 2.236456 1.078870 3.706183 3.504462 2.620082 13 C 3.111979 2.520896 1.567703 2.574728 3.996311 14 H 3.832473 2.907686 2.142250 3.434349 4.586765 15 H 3.865342 3.466078 2.237329 3.100924 4.823513 16 C 2.440895 1.569669 2.488076 2.705484 3.413267 17 H 3.375689 2.243874 3.449726 3.785651 4.294112 18 H 2.342364 2.128754 2.845270 2.549359 3.413345 19 C 3.963328 3.685916 2.754311 3.630290 3.862946 20 C 3.477049 2.713255 3.666213 4.082039 3.235030 21 O 4.245090 3.751543 3.768629 4.409967 3.938189 22 O 4.899776 4.787538 3.347968 4.280976 4.778820 23 O 4.111321 3.277933 4.759826 5.011276 3.752305 6 7 8 9 10 6 H 0.000000 7 H 2.823245 0.000000 8 H 2.345237 1.749045 0.000000 9 C 3.336160 3.348136 3.735679 0.000000 10 C 3.799517 2.778798 3.366001 1.318497 0.000000 11 H 4.288406 2.451031 2.567506 3.309863 2.179179 12 H 2.545368 4.272450 4.062988 2.149503 3.318795 13 C 3.659893 3.501658 2.761745 2.706032 2.390043 14 H 4.495354 4.258777 3.786380 2.690425 2.396035 15 H 4.225633 3.998238 2.922487 3.783096 3.352347 16 C 2.712581 3.761088 2.865677 2.553943 2.947228 17 H 3.507363 4.841178 3.876155 3.198887 3.757441 18 H 2.215541 3.613689 2.342941 3.333725 3.624507 19 C 5.042797 3.603116 4.618106 2.289553 1.483713 20 C 4.425044 4.354532 5.083325 1.483980 2.285066 21 O 5.294948 4.437325 5.458351 2.294767 2.291895 22 O 5.964395 4.053278 5.190109 3.450016 2.442279 23 O 4.909186 5.299147 5.977851 2.441172 3.445478 11 12 13 14 15 11 H 0.000000 12 H 4.784835 0.000000 13 C 2.215975 3.438683 0.000000 14 H 2.659003 3.694915 1.082533 0.000000 15 H 2.490617 4.339377 1.082108 1.750448 0.000000 16 C 3.429717 2.224607 1.535263 2.146566 2.193668 17 H 4.334574 2.474905 2.200619 2.455512 2.654072 18 H 3.686965 2.708375 2.130037 3.011825 2.416993 19 C 3.015859 4.425697 3.751237 3.511418 4.640358 20 C 4.461578 2.902904 4.113650 3.875056 5.191378 21 O 4.267831 4.177783 4.526327 4.196295 5.535019 22 O 3.219845 5.585201 4.465726 4.210810 5.195636 23 O 5.612957 3.060697 5.053248 4.797653 6.132890 16 17 18 19 20 16 C 0.000000 17 H 1.081096 0.000000 18 H 1.083599 1.741700 0.000000 19 C 4.397288 5.124122 5.104602 0.000000 20 C 3.948614 4.421125 4.746846 2.298160 0.000000 21 O 4.792578 5.372645 5.580306 1.397836 1.397928 22 O 5.350112 6.105114 5.996754 1.188287 3.426378 23 O 4.616522 4.916939 5.391477 3.426401 1.188488 21 22 23 21 O 0.000000 22 O 2.273143 0.000000 23 O 2.273322 4.493987 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 -1.509024 0.771256 1.391255 2 6 0 -1.110434 1.293205 -0.027747 3 6 0 -1.070845 -1.338375 -0.056218 4 6 0 -1.701158 -0.787367 1.273133 5 1 0 -0.739964 1.009500 2.113854 6 1 0 -2.432872 1.239877 1.707547 7 1 0 -1.226441 -1.280506 2.111163 8 1 0 -2.753047 -1.045665 1.290504 9 6 0 0.220119 0.635293 -0.222759 10 6 0 0.264362 -0.680764 -0.155891 11 1 0 -1.048361 -2.417142 -0.053068 12 1 0 -1.047341 2.367403 -0.105707 13 6 0 -1.833591 -0.760644 -1.298048 14 1 0 -1.119425 -0.735057 -2.111184 15 1 0 -2.676676 -1.360968 -1.613921 16 6 0 -2.231100 0.678023 -0.938527 17 1 0 -2.487712 1.279880 -1.799159 18 1 0 -3.112449 0.627055 -0.310186 19 6 0 1.674646 -1.121177 -0.019740 20 6 0 1.598778 1.173745 -0.115211 21 8 0 2.430708 0.054541 -0.017865 22 8 0 2.161219 -2.200243 0.084614 23 8 0 2.012294 2.287757 -0.093164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890379 0.8024692 0.6133076 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5267040727 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698038097 A.U. after 12 cycles Convg = 0.8867D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003009265 0.001008156 -0.001874169 2 6 0.001107076 0.000419318 0.000584496 3 6 0.002046005 0.001014983 0.002215657 4 6 -0.000813351 -0.000505781 -0.000594202 5 1 -0.000053169 0.000210429 -0.000397311 6 1 0.000128211 -0.000266392 -0.000235548 7 1 -0.000007222 0.000418093 -0.000507183 8 1 -0.000602378 -0.000477668 -0.000109483 9 6 -0.001793023 -0.002495162 -0.002732024 10 6 -0.004908306 -0.001990525 -0.004607246 11 1 0.000611899 -0.002318959 0.001394517 12 1 -0.001832852 0.000328945 -0.003407935 13 6 0.001256433 -0.003121546 0.002318078 14 1 0.002866129 0.005016324 0.000358266 15 1 -0.002512032 -0.000405441 -0.005493983 16 6 -0.001400389 0.000005551 -0.001853029 17 1 0.002430294 -0.004845404 0.004295290 18 1 -0.002233206 0.004750483 0.004299295 19 6 0.002135895 0.001661191 0.003028112 20 6 0.000673932 0.001732500 0.003658623 21 8 0.000239902 0.000224477 0.000455438 22 8 -0.000185886 -0.000171473 -0.000372557 23 8 -0.000163230 -0.000192099 -0.000423101 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493983 RMS 0.002210944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002887275 RMS 0.001040975 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 Eigenvalues --- 0.00496 0.00557 0.00681 0.01512 0.01518 Eigenvalues --- 0.02164 0.02342 0.02483 0.03141 0.03284 Eigenvalues --- 0.04582 0.04666 0.04722 0.04796 0.04964 Eigenvalues --- 0.05001 0.05191 0.05749 0.05837 0.06956 Eigenvalues --- 0.07760 0.07765 0.08280 0.08297 0.08993 Eigenvalues --- 0.09177 0.09370 0.09765 0.11016 0.11231 Eigenvalues --- 0.11646 0.12692 0.14397 0.15159 0.21474 Eigenvalues --- 0.22072 0.23096 0.23314 0.23908 0.24955 Eigenvalues --- 0.25588 0.26307 0.27464 0.27776 0.28726 Eigenvalues --- 0.29884 0.33798 0.35219 0.36210 0.36815 Eigenvalues --- 0.36976 0.37125 0.37381 0.37653 0.37801 Eigenvalues --- 0.37836 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59479 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00561 -0.01041 0.00023 0.00071 -0.00098 R6 R7 R8 R9 R10 1 -0.00037 -0.00332 -0.00332 -0.00324 -0.00032 R11 R12 R13 R14 R15 1 0.00375 -0.00160 0.00055 -0.00102 -0.00020 R16 R17 R18 R19 R20 1 -0.00096 -0.00052 0.00026 0.00900 -0.00008 R21 R22 R23 R24 R25 1 0.00010 0.00097 0.00001 -0.00003 0.00001 A1 A2 A3 A4 A5 1 -0.00731 -0.02803 0.03304 -0.00953 0.00902 A6 A7 A8 A9 A10 1 0.00322 -0.02018 0.00094 0.02120 0.00999 A11 A12 A13 A14 A15 1 -0.00711 -0.00555 0.04318 0.00892 -0.05410 A16 A17 A18 A19 A20 1 -0.00881 -0.00023 0.00933 -0.01365 0.02108 A21 A22 A23 A24 A25 1 -0.01821 0.04773 -0.03816 0.00240 -0.01086 A26 A27 A28 A29 A30 1 0.01352 -0.00001 0.01084 -0.00290 0.00085 A31 A32 A33 A34 A35 1 0.00833 -0.00471 -0.00487 0.00486 0.00145 A36 A37 A38 A39 A40 1 -0.00416 0.00405 -0.00586 0.00064 -0.00509 A41 A42 A43 A44 A45 1 0.00883 -0.00127 -0.00078 0.00090 -0.00011 A46 A47 A48 A49 D1 1 -0.00044 0.00050 -0.00002 0.00026 -0.10530 D2 D3 D4 D5 D6 1 -0.10477 -0.11283 -0.13769 -0.13716 -0.14522 D7 D8 D9 D10 D11 1 -0.13026 -0.12973 -0.13779 0.16583 0.23067 D12 D13 D14 D15 D16 1 0.23563 0.21005 0.27489 0.27984 0.20630 D17 D18 D19 D20 D21 1 0.27114 0.27610 -0.01710 -0.02714 -0.02331 D22 D23 D24 D25 D26 1 -0.03335 -0.02845 -0.03848 0.02951 0.03752 D27 D28 D29 D30 D31 1 0.04183 0.01467 0.02267 0.02698 0.01754 D32 D33 D34 D35 D36 1 0.02555 0.02986 -0.14080 -0.18969 -0.19781 D37 D38 D39 D40 D41 1 -0.11807 -0.16697 -0.17509 -0.13888 -0.18778 D42 D43 D44 D45 D46 1 -0.19590 0.02685 0.10084 -0.01015 0.06384 D47 D48 D49 D50 D51 1 -0.01659 0.05741 0.04110 0.04996 0.03777 D52 D53 D54 D55 D56 1 0.01326 0.02212 0.00993 0.01896 0.02782 D57 D58 D59 D60 D61 1 0.01564 0.02963 -0.02452 0.04071 -0.01344 D62 D63 D64 D65 D66 1 0.01632 0.01334 0.00883 0.00585 -0.05909 D67 D68 D69 D70 D71 1 -0.05802 0.01307 0.01415 -0.00468 -0.01311 D72 D73 D74 D75 D76 1 -0.01186 -0.01257 -0.02100 -0.01975 -0.01702 D77 D78 D79 D80 D81 1 -0.02545 -0.02420 -0.00726 -0.00822 -0.00028 D82 1 0.00238 RFO step: Lambda0=5.579176215D-03 Lambda=-9.64171015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.02313505 RMS(Int)= 0.00047841 Iteration 2 RMS(Cart)= 0.00054099 RMS(Int)= 0.00007643 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95479 0.00199 0.00000 -0.00173 -0.00171 2.95308 R2 2.97605 -0.00118 0.00000 0.00179 0.00183 2.97788 R3 2.04437 -0.00010 0.00000 -0.00006 -0.00006 2.04431 R4 2.04679 -0.00016 0.00000 -0.00026 -0.00026 2.04653 R5 2.82907 0.00014 0.00000 -0.00045 -0.00045 2.82862 R6 2.03877 0.00000 0.00000 0.00017 0.00017 2.03894 R7 2.96624 0.00020 0.00000 0.00032 0.00029 2.96654 R8 2.96878 0.00152 0.00000 0.00024 0.00025 2.96903 R9 2.81890 0.00011 0.00000 0.00093 0.00092 2.81982 R10 2.03903 0.00005 0.00000 0.00015 0.00015 2.03918 R11 2.96253 0.00059 0.00000 -0.00206 -0.00206 2.96047 R12 2.04478 0.00003 0.00000 0.00047 0.00047 2.04525 R13 2.04710 -0.00039 0.00000 -0.00017 -0.00017 2.04693 R14 2.49160 0.00017 0.00000 0.00007 0.00005 2.49164 R15 2.80432 -0.00002 0.00000 0.00002 0.00001 2.80433 R16 2.80381 -0.00008 0.00000 0.00029 0.00029 2.80410 R17 2.04569 -0.00002 0.00000 0.00017 0.00017 2.04586 R18 2.04489 0.00001 0.00000 0.00001 0.00001 2.04490 R19 2.90123 0.00086 0.00000 -0.00095 -0.00098 2.90025 R20 2.04298 0.00004 0.00000 0.00007 0.00007 2.04305 R21 2.04770 -0.00055 0.00000 -0.00002 -0.00002 2.04769 R22 2.64153 0.00000 0.00000 -0.00025 -0.00024 2.64129 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64170 0.00004 0.00000 0.00010 0.00011 2.64181 R25 2.24592 -0.00001 0.00000 -0.00002 -0.00002 2.24589 A1 1.86858 0.00036 0.00000 0.00379 0.00335 1.87193 A2 1.92990 -0.00014 0.00000 0.00764 0.00773 1.93763 A3 1.91561 0.00031 0.00000 -0.01018 -0.01004 1.90557 A4 1.93348 -0.00041 0.00000 0.00240 0.00248 1.93595 A5 1.92415 -0.00003 0.00000 -0.00251 -0.00239 1.92175 A6 1.89233 -0.00009 0.00000 -0.00126 -0.00130 1.89102 A7 1.77019 0.00044 0.00000 0.00848 0.00839 1.77859 A8 1.99638 -0.00020 0.00000 -0.00192 -0.00180 1.99458 A9 1.78621 0.00085 0.00000 -0.00421 -0.00432 1.78189 A10 1.95646 0.00017 0.00000 -0.00224 -0.00224 1.95421 A11 1.96787 -0.00089 0.00000 -0.00047 -0.00038 1.96748 A12 1.97148 -0.00028 0.00000 0.00086 0.00084 1.97232 A13 1.83490 0.00033 0.00000 -0.01108 -0.01118 1.82372 A14 1.93537 0.00004 0.00000 -0.00198 -0.00188 1.93348 A15 1.92391 0.00033 0.00000 0.01471 0.01461 1.93853 A16 2.00677 -0.00006 0.00000 0.00146 0.00142 2.00819 A17 1.79272 -0.00073 0.00000 0.00049 0.00061 1.79333 A18 1.96156 0.00009 0.00000 -0.00307 -0.00309 1.95846 A19 1.94082 0.00006 0.00000 0.00380 0.00329 1.94411 A20 1.91711 0.00002 0.00000 -0.00611 -0.00601 1.91110 A21 1.93184 -0.00036 0.00000 0.00518 0.00522 1.93705 A22 1.89598 0.00037 0.00000 -0.01345 -0.01330 1.88268 A23 1.89603 0.00013 0.00000 0.01110 0.01117 1.90720 A24 1.88065 -0.00021 0.00000 -0.00086 -0.00087 1.87978 A25 2.05089 -0.00010 0.00000 0.00260 0.00252 2.05341 A26 2.28735 0.00044 0.00000 -0.00128 -0.00124 2.28611 A27 1.90427 -0.00002 0.00000 0.00021 0.00022 1.90449 A28 1.99696 0.00037 0.00000 -0.00191 -0.00200 1.99496 A29 2.36571 -0.00027 0.00000 0.00053 0.00056 2.36628 A30 1.91010 0.00002 0.00000 -0.00027 -0.00028 1.90982 A31 1.85744 0.00015 0.00000 -0.00123 -0.00122 1.85622 A32 1.98870 -0.00036 0.00000 -0.00097 -0.00090 1.98781 A33 1.86065 0.00043 0.00000 0.00385 0.00371 1.86436 A34 1.88372 0.00002 0.00000 -0.00124 -0.00126 1.88246 A35 1.90135 0.00021 0.00000 0.00031 0.00039 1.90174 A36 1.96763 -0.00041 0.00000 -0.00071 -0.00071 1.96691 A37 1.89471 0.00017 0.00000 0.00051 0.00048 1.89519 A38 1.99675 -0.00024 0.00000 -0.00031 -0.00029 1.99646 A39 1.83658 0.00019 0.00000 0.00076 0.00074 1.83733 A40 1.97874 -0.00014 0.00000 -0.00074 -0.00069 1.97805 A41 1.87791 0.00020 0.00000 -0.00119 -0.00123 1.87668 A42 1.86998 -0.00012 0.00000 0.00102 0.00102 1.87100 A43 1.83856 -0.00002 0.00000 0.00016 0.00016 1.83872 A44 2.30073 0.00002 0.00000 -0.00022 -0.00022 2.30050 A45 2.14384 0.00000 0.00000 0.00006 0.00006 2.14390 A46 1.84152 -0.00003 0.00000 -0.00005 -0.00006 1.84146 A47 2.29788 0.00004 0.00000 0.00004 0.00005 2.29792 A48 2.14372 -0.00001 0.00000 0.00001 0.00001 2.14373 A49 1.92988 0.00006 0.00000 0.00001 0.00001 1.92989 D1 -1.13638 0.00070 0.00000 0.03450 0.03450 -1.10187 D2 3.03738 0.00030 0.00000 0.03267 0.03267 3.07005 D3 0.89905 0.00017 0.00000 0.03552 0.03553 0.93457 D4 0.97148 0.00034 0.00000 0.04421 0.04418 1.01566 D5 -1.13795 -0.00006 0.00000 0.04238 0.04236 -1.09560 D6 3.00690 -0.00018 0.00000 0.04523 0.04521 3.05210 D7 3.05836 0.00035 0.00000 0.04096 0.04099 3.09935 D8 0.94893 -0.00005 0.00000 0.03913 0.03916 0.98809 D9 -1.18940 -0.00018 0.00000 0.04198 0.04201 -1.14739 D10 0.26905 -0.00064 0.00000 -0.05246 -0.05248 0.21657 D11 2.36839 -0.00013 0.00000 -0.07086 -0.07091 2.29748 D12 -1.84019 -0.00059 0.00000 -0.07256 -0.07255 -1.91274 D13 -1.83653 -0.00046 0.00000 -0.06551 -0.06549 -1.90202 D14 0.26281 0.00005 0.00000 -0.08392 -0.08392 0.17889 D15 2.33741 -0.00041 0.00000 -0.08562 -0.08556 2.25185 D16 2.35201 -0.00007 0.00000 -0.06386 -0.06390 2.28811 D17 -1.83184 0.00044 0.00000 -0.08226 -0.08233 -1.91417 D18 0.24276 -0.00002 0.00000 -0.08396 -0.08397 0.15879 D19 1.01032 -0.00042 0.00000 0.00354 0.00339 1.01371 D20 -1.79188 -0.00172 0.00000 -0.00281 -0.00291 -1.79479 D21 -3.13563 -0.00030 0.00000 0.00532 0.00526 -3.13037 D22 0.34536 -0.00160 0.00000 -0.00103 -0.00104 0.34432 D23 -0.88748 -0.00129 0.00000 0.00417 0.00416 -0.88332 D24 2.59350 -0.00260 0.00000 -0.00218 -0.00214 2.59136 D25 -1.46008 0.00187 0.00000 0.00018 0.00033 -1.45976 D26 2.59387 0.00211 0.00000 0.00099 0.00108 2.59494 D27 0.54624 0.00227 0.00000 -0.00058 -0.00050 0.54575 D28 0.42762 0.00249 0.00000 0.00757 0.00758 0.43520 D29 -1.80162 0.00272 0.00000 0.00838 0.00833 -1.79329 D30 2.43395 0.00289 0.00000 0.00680 0.00675 2.44070 D31 2.66795 0.00171 0.00000 0.00480 0.00486 2.67281 D32 0.43872 0.00195 0.00000 0.00560 0.00561 0.44433 D33 -1.60890 0.00211 0.00000 0.00403 0.00403 -1.60487 D34 0.78774 -0.00015 0.00000 0.04187 0.04183 0.82958 D35 -1.32404 -0.00045 0.00000 0.05589 0.05586 -1.26818 D36 2.91791 -0.00048 0.00000 0.05820 0.05816 2.97607 D37 2.96679 0.00002 0.00000 0.03524 0.03525 3.00204 D38 0.85500 -0.00029 0.00000 0.04925 0.04927 0.90428 D39 -1.18623 -0.00032 0.00000 0.05157 0.05157 -1.13465 D40 -1.13281 0.00039 0.00000 0.04054 0.04057 -1.09225 D41 3.03859 0.00009 0.00000 0.05455 0.05459 3.09318 D42 0.99735 0.00006 0.00000 0.05686 0.05689 1.05425 D43 -1.06152 0.00056 0.00000 -0.00561 -0.00544 -1.06696 D44 1.90457 0.00160 0.00000 -0.01948 -0.01936 1.88521 D45 3.08820 0.00032 0.00000 0.00399 0.00406 3.09226 D46 -0.22890 0.00135 0.00000 -0.00988 -0.00985 -0.23875 D47 0.95185 0.00075 0.00000 0.00663 0.00667 0.95853 D48 -2.36524 0.00178 0.00000 -0.00724 -0.00724 -2.37249 D49 2.65184 0.00156 0.00000 -0.00032 -0.00042 2.65143 D50 -1.55754 0.00148 0.00000 -0.00324 -0.00331 -1.56085 D51 0.62432 0.00104 0.00000 -0.00191 -0.00205 0.62227 D52 0.70380 0.00142 0.00000 0.00628 0.00629 0.71009 D53 2.77759 0.00134 0.00000 0.00337 0.00339 2.78099 D54 -1.32373 0.00090 0.00000 0.00469 0.00466 -1.31907 D55 -1.46278 0.00192 0.00000 0.00589 0.00588 -1.45690 D56 0.61102 0.00184 0.00000 0.00297 0.00298 0.61401 D57 2.79289 0.00140 0.00000 0.00430 0.00425 2.79713 D58 0.12394 -0.00046 0.00000 -0.01076 -0.01074 0.11319 D59 -2.88762 -0.00119 0.00000 -0.00061 -0.00058 -2.88819 D60 2.99662 0.00066 0.00000 -0.00613 -0.00613 2.99049 D61 -0.01493 -0.00006 0.00000 0.00402 0.00403 -0.01090 D62 2.85053 0.00119 0.00000 0.00317 0.00310 2.85363 D63 -0.27851 0.00109 0.00000 0.00360 0.00355 -0.27496 D64 0.02675 -0.00001 0.00000 -0.00317 -0.00317 0.02358 D65 -3.10229 -0.00011 0.00000 -0.00274 -0.00272 -3.10501 D66 -2.97459 -0.00091 0.00000 0.01013 0.01018 -2.96441 D67 0.15500 -0.00093 0.00000 0.01021 0.01025 0.16525 D68 -0.00240 0.00011 0.00000 -0.00338 -0.00340 -0.00580 D69 3.12719 0.00009 0.00000 -0.00330 -0.00332 3.12386 D70 0.59265 -0.00197 0.00000 -0.01062 -0.01066 0.58199 D71 2.83210 -0.00226 0.00000 -0.01119 -0.01119 2.82091 D72 -1.38656 -0.00237 0.00000 -0.01115 -0.01114 -1.39770 D73 -1.40529 -0.00247 0.00000 -0.01131 -0.01134 -1.41663 D74 0.83415 -0.00277 0.00000 -0.01188 -0.01186 0.82229 D75 2.89868 -0.00288 0.00000 -0.01183 -0.01182 2.88686 D76 2.78733 -0.00238 0.00000 -0.00951 -0.00957 2.77776 D77 -1.25642 -0.00267 0.00000 -0.01008 -0.01009 -1.26651 D78 0.80811 -0.00279 0.00000 -0.01004 -0.01005 0.79806 D79 0.01998 -0.00012 0.00000 0.00129 0.00131 0.02128 D80 -3.11097 -0.00010 0.00000 0.00123 0.00125 -3.10972 D81 -0.02841 0.00008 0.00000 0.00097 0.00096 -0.02745 D82 3.10202 0.00017 0.00000 0.00058 0.00055 3.10258 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.121994 0.001800 NO RMS Displacement 0.023116 0.001200 NO Predicted change in Energy=-1.680361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035632 -0.165918 0.145553 2 6 0 0.051187 0.060511 1.689326 3 6 0 2.491421 0.079801 0.703437 4 6 0 1.413582 0.037570 -0.438914 5 1 0 -0.408057 -1.155992 -0.081046 6 1 0 -0.715256 0.560281 -0.282922 7 1 0 1.657524 -0.787645 -1.095333 8 1 0 1.472850 0.949577 -1.020317 9 6 0 0.965223 -1.046592 2.112886 10 6 0 2.165123 -1.091679 1.568181 11 1 0 3.488033 0.078998 0.289687 12 1 0 -0.899122 0.016401 2.198365 13 6 0 2.249040 1.295151 1.661797 14 1 0 2.643301 1.005216 2.627495 15 1 0 2.753998 2.202025 1.355911 16 6 0 0.729068 1.473719 1.776884 17 1 0 0.430496 2.059677 2.634997 18 1 0 0.395216 2.005602 0.893817 19 6 0 2.777343 -2.417366 1.832001 20 6 0 0.680255 -2.346641 2.769304 21 8 0 1.828616 -3.120939 2.579326 22 8 0 3.823633 -2.883738 1.516090 23 8 0 -0.279959 -2.748266 3.343029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562703 0.000000 3 C 2.599541 2.631937 0.000000 4 C 1.575827 2.527063 1.571142 0.000000 5 H 1.081801 2.196588 3.248010 2.207040 0.000000 6 H 1.082979 2.174158 3.389180 2.197614 1.755198 7 H 2.189320 3.324757 2.164121 1.082300 2.330469 8 H 2.208868 3.186491 2.182962 1.083189 2.975477 9 C 2.376488 1.496844 2.363174 2.808579 2.590599 10 C 2.779249 2.410590 1.492186 2.422488 3.057015 11 H 3.535106 3.710962 1.079085 2.199074 4.103920 12 H 2.234478 1.078960 3.706024 3.507747 2.609859 13 C 3.106999 2.521041 1.566613 2.586984 4.013198 14 H 3.835136 2.914049 2.140434 3.442588 4.617120 15 H 3.854109 3.464453 2.235733 3.114960 4.831119 16 C 2.436066 1.569824 2.490217 2.727791 3.414723 17 H 3.371628 2.243843 3.449382 3.808451 4.291920 18 H 2.336884 2.129453 2.852898 2.585806 3.404597 19 C 3.978185 3.686754 2.755223 3.611594 3.923976 20 C 3.485989 2.712279 3.665481 4.063852 3.275143 21 O 4.258030 3.751397 3.768688 4.388418 3.992656 22 O 4.915165 4.788523 3.349292 4.261975 4.841812 23 O 4.117289 3.276221 4.758778 4.993201 3.778364 6 7 8 9 10 6 H 0.000000 7 H 2.847280 0.000000 8 H 2.341604 1.748620 0.000000 9 C 3.338554 3.292264 3.749578 0.000000 10 C 3.801596 2.728443 3.368426 1.318521 0.000000 11 H 4.269327 2.453592 2.556361 3.309922 2.180625 12 H 2.546841 4.246337 4.105726 2.147799 3.318821 13 C 3.620637 3.505665 2.813472 2.708399 2.390139 14 H 4.466362 4.248005 3.831394 2.700127 2.397451 15 H 4.173346 4.018579 2.975974 3.785003 3.352659 16 C 2.676423 3.771661 2.941474 2.553553 2.947385 17 H 3.474936 4.850587 3.959815 3.194908 3.752075 18 H 2.169519 3.654089 2.437292 3.335705 3.630494 19 C 5.053467 3.532601 4.601492 2.289476 1.483867 20 C 4.440014 4.280297 5.084731 1.483987 2.285269 21 O 5.311791 4.356220 5.445466 2.294762 2.292062 22 O 5.974882 3.988128 5.162736 3.449896 2.442303 23 O 4.927828 5.224647 5.982071 2.441193 3.445692 11 12 13 14 15 11 H 0.000000 12 H 4.784778 0.000000 13 C 2.212875 3.440063 0.000000 14 H 2.652696 3.702792 1.082625 0.000000 15 H 2.486540 4.339582 1.082114 1.749723 0.000000 16 C 3.430581 2.225405 1.534746 2.146467 2.192713 17 H 4.332677 2.476592 2.199708 2.451213 2.656122 18 H 3.693547 2.708151 2.128661 3.010033 2.411632 19 C 3.019213 4.424234 3.753779 3.516368 4.643919 20 C 4.462717 2.899029 4.117074 3.886978 5.195041 21 O 4.270330 4.174756 4.529952 4.206090 5.539588 22 O 3.224050 5.583970 4.468074 4.213356 5.199496 23 O 5.613741 3.055651 5.056837 4.811036 6.136687 16 17 18 19 20 16 C 0.000000 17 H 1.081133 0.000000 18 H 1.083589 1.742376 0.000000 19 C 4.397614 5.118242 5.110515 0.000000 20 C 3.947459 4.415433 4.747707 2.298112 0.000000 21 O 4.792056 5.366248 5.583637 1.397711 1.397985 22 O 5.350867 6.099399 6.003908 1.188286 3.426345 23 O 4.614771 4.911453 5.390155 3.426339 1.188476 21 22 23 21 O 0.000000 22 O 2.273066 0.000000 23 O 2.273371 4.493943 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 -1.526979 0.772707 1.385806 2 6 0 -1.115387 1.289657 -0.030314 3 6 0 -1.067799 -1.341734 -0.054994 4 6 0 -1.671694 -0.793398 1.287812 5 1 0 -0.789565 1.046808 2.128358 6 1 0 -2.474027 1.217351 1.665515 7 1 0 -1.136985 -1.257514 2.106381 8 1 0 -2.710224 -1.092347 1.361188 9 6 0 0.216712 0.634728 -0.222981 10 6 0 0.266089 -0.681440 -0.161641 11 1 0 -1.044843 -2.420571 -0.052073 12 1 0 -1.052248 2.363857 -0.109440 13 6 0 -1.837093 -0.769100 -1.293765 14 1 0 -1.127525 -0.750283 -2.111222 15 1 0 -2.682027 -1.371023 -1.601575 16 6 0 -2.232773 0.671824 -0.943592 17 1 0 -2.483099 1.269504 -1.809018 18 1 0 -3.117572 0.624819 -0.319824 19 6 0 1.678009 -1.116388 -0.023211 20 6 0 1.593294 1.178340 -0.114685 21 8 0 2.429468 0.062121 -0.018619 22 8 0 2.168467 -2.193718 0.080876 23 8 0 2.002545 2.293876 -0.090870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869574 0.8028489 0.6135772 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3884089420 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698203111 A.U. after 12 cycles Convg = 0.7828D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002918803 0.001286979 -0.001797780 2 6 0.001075833 0.000578454 0.000605062 3 6 0.002018770 0.000745906 0.002428474 4 6 -0.000657929 -0.000821883 -0.000669004 5 1 0.000480284 -0.000113228 0.000162842 6 1 -0.000244655 -0.000805374 -0.000625582 7 1 0.000010576 0.000937168 -0.001208293 8 1 -0.000690463 0.000090541 0.000727556 9 6 -0.001881261 -0.002553547 -0.002685634 10 6 -0.005301270 -0.002025686 -0.004831637 11 1 0.000611111 -0.002648833 0.001370620 12 1 -0.001851235 0.000621085 -0.003411824 13 6 0.001461608 -0.002821990 0.002060014 14 1 0.002802731 0.004924521 0.000313755 15 1 -0.002537208 -0.000397114 -0.005400805 16 6 -0.001224661 -0.000083951 -0.001835777 17 1 0.002436387 -0.004780810 0.004151505 18 1 -0.002213102 0.004592722 0.004206070 19 6 0.002224323 0.001715462 0.003146327 20 6 0.000676009 0.001702329 0.003636568 21 8 0.000239564 0.000224890 0.000470350 22 8 -0.000192674 -0.000177462 -0.000389754 23 8 -0.000161543 -0.000190179 -0.000423055 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400805 RMS 0.002225275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002794694 RMS 0.001021509 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Eigenvalues --- 0.00494 0.00549 0.00669 0.01512 0.01518 Eigenvalues --- 0.02162 0.02340 0.02482 0.03141 0.03281 Eigenvalues --- 0.04582 0.04666 0.04723 0.04797 0.04960 Eigenvalues --- 0.05001 0.05190 0.05751 0.05837 0.06956 Eigenvalues --- 0.07762 0.07766 0.08281 0.08298 0.08995 Eigenvalues --- 0.09183 0.09369 0.09767 0.11011 0.11235 Eigenvalues --- 0.11648 0.12699 0.14388 0.15152 0.21462 Eigenvalues --- 0.22082 0.23097 0.23346 0.23920 0.25052 Eigenvalues --- 0.25591 0.26324 0.27484 0.27813 0.28803 Eigenvalues --- 0.29891 0.33805 0.35224 0.36205 0.36814 Eigenvalues --- 0.36977 0.37125 0.37382 0.37655 0.37801 Eigenvalues --- 0.37837 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59515 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00536 -0.01083 0.00024 0.00072 -0.00124 R6 R7 R8 R9 R10 1 -0.00037 -0.00391 -0.00372 -0.00329 -0.00029 R11 R12 R13 R14 R15 1 0.00377 -0.00162 0.00055 -0.00085 -0.00015 R16 R17 R18 R19 R20 1 -0.00100 -0.00054 0.00026 0.00966 -0.00008 R21 R22 R23 R24 R25 1 0.00021 0.00094 0.00001 -0.00008 0.00001 A1 A2 A3 A4 A5 1 -0.00403 -0.02913 0.03229 -0.01023 0.00848 A6 A7 A8 A9 A10 1 0.00347 -0.01875 -0.00030 0.02156 0.01042 A11 A12 A13 A14 A15 1 -0.00791 -0.00566 0.04434 0.00840 -0.05391 A16 A17 A18 A19 A20 1 -0.00902 -0.00050 0.00930 -0.01058 0.02071 A21 A22 A23 A24 A25 1 -0.01855 0.04735 -0.03901 0.00244 -0.01072 A26 A27 A28 A29 A30 1 0.01367 -0.00012 0.01188 -0.00324 0.00093 A31 A32 A33 A34 A35 1 0.00842 -0.00544 -0.00403 0.00529 0.00103 A36 A37 A38 A39 A40 1 -0.00433 0.00492 -0.00616 0.00030 -0.00630 A41 A42 A43 A44 A45 1 0.00964 -0.00097 -0.00078 0.00092 -0.00013 A46 A47 A48 A49 D1 1 -0.00037 0.00047 -0.00007 0.00029 -0.10391 D2 D3 D4 D5 D6 1 -0.10416 -0.11152 -0.13643 -0.13668 -0.14404 D7 D8 D9 D10 D11 1 -0.12951 -0.12976 -0.13712 0.16430 0.22992 D12 D13 D14 D15 D16 1 0.23463 0.20869 0.27431 0.27902 0.20539 D17 D18 D19 D20 D21 1 0.27102 0.27572 -0.01663 -0.02763 -0.02318 D22 D23 D24 D25 D26 1 -0.03419 -0.02878 -0.03978 0.03025 0.03939 D27 D28 D29 D30 D31 1 0.04373 0.01697 0.02611 0.03045 0.01966 D32 D33 D34 D35 D36 1 0.02881 0.03315 -0.13992 -0.18939 -0.19757 D37 D38 D39 D40 D41 1 -0.11776 -0.16723 -0.17542 -0.13929 -0.18876 D42 D43 D44 D45 D46 1 -0.19694 0.02618 0.10081 -0.01044 0.06418 D47 D48 D49 D50 D51 1 -0.01655 0.05808 0.04499 0.05399 0.04166 D52 D53 D54 D55 D56 1 0.01579 0.02479 0.01247 0.02193 0.03093 D57 D58 D59 D60 D61 1 0.01860 0.02889 -0.02553 0.04073 -0.01370 D62 D63 D64 D65 D66 1 0.01735 0.01428 0.00890 0.00583 -0.05954 D67 D68 D69 D70 D71 1 -0.05836 0.01342 0.01461 -0.00733 -0.01638 D72 D73 D74 D75 D76 1 -0.01494 -0.01557 -0.02461 -0.02318 -0.02016 D77 D78 D79 D80 D81 1 -0.02920 -0.02777 -0.00756 -0.00863 -0.00012 D82 1 0.00261 RFO step: Lambda0=6.733110201D-03 Lambda=-9.19460393D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.144 Iteration 1 RMS(Cart)= 0.02338310 RMS(Int)= 0.00046337 Iteration 2 RMS(Cart)= 0.00052549 RMS(Int)= 0.00007562 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95308 0.00181 0.00000 -0.00167 -0.00166 2.95142 R2 2.97788 -0.00110 0.00000 0.00125 0.00129 2.97917 R3 2.04431 -0.00010 0.00000 -0.00006 -0.00006 2.04425 R4 2.04653 -0.00014 0.00000 -0.00027 -0.00027 2.04627 R5 2.82862 0.00011 0.00000 -0.00082 -0.00082 2.82780 R6 2.03894 0.00000 0.00000 0.00019 0.00019 2.03913 R7 2.96654 0.00016 0.00000 -0.00008 -0.00010 2.96644 R8 2.96903 0.00135 0.00000 -0.00017 -0.00017 2.96886 R9 2.81982 0.00010 0.00000 0.00084 0.00084 2.82066 R10 2.03918 0.00004 0.00000 0.00017 0.00017 2.03935 R11 2.96047 0.00053 0.00000 -0.00240 -0.00239 2.95807 R12 2.04525 0.00002 0.00000 0.00045 0.00045 2.04570 R13 2.04693 -0.00035 0.00000 -0.00017 -0.00017 2.04676 R14 2.49164 0.00014 0.00000 -0.00010 -0.00012 2.49153 R15 2.80433 -0.00002 0.00000 -0.00001 -0.00001 2.80432 R16 2.80410 -0.00007 0.00000 0.00027 0.00027 2.80437 R17 2.04586 -0.00002 0.00000 0.00017 0.00017 2.04603 R18 2.04490 0.00001 0.00000 0.00005 0.00005 2.04495 R19 2.90025 0.00082 0.00000 -0.00014 -0.00017 2.90008 R20 2.04305 0.00003 0.00000 0.00009 0.00009 2.04313 R21 2.04769 -0.00049 0.00000 0.00002 0.00002 2.04771 R22 2.64129 0.00001 0.00000 -0.00020 -0.00019 2.64110 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64181 0.00003 0.00000 0.00015 0.00015 2.64196 R25 2.24589 -0.00001 0.00000 -0.00003 -0.00003 2.24587 A1 1.87193 0.00033 0.00000 0.00357 0.00312 1.87504 A2 1.93763 -0.00017 0.00000 0.00724 0.00734 1.94497 A3 1.90557 0.00033 0.00000 -0.00975 -0.00961 1.89596 A4 1.93595 -0.00040 0.00000 0.00225 0.00233 1.93829 A5 1.92175 0.00000 0.00000 -0.00210 -0.00198 1.91977 A6 1.89102 -0.00008 0.00000 -0.00143 -0.00148 1.88954 A7 1.77859 0.00039 0.00000 0.00929 0.00920 1.78779 A8 1.99458 -0.00019 0.00000 -0.00234 -0.00222 1.99236 A9 1.78189 0.00081 0.00000 -0.00361 -0.00372 1.77817 A10 1.95421 0.00018 0.00000 -0.00187 -0.00187 1.95235 A11 1.96748 -0.00084 0.00000 -0.00129 -0.00122 1.96627 A12 1.97232 -0.00027 0.00000 0.00041 0.00040 1.97272 A13 1.82372 0.00040 0.00000 -0.01013 -0.01022 1.81350 A14 1.93348 0.00005 0.00000 -0.00149 -0.00140 1.93209 A15 1.93853 0.00019 0.00000 0.01351 0.01342 1.95195 A16 2.00819 -0.00008 0.00000 0.00079 0.00076 2.00895 A17 1.79333 -0.00066 0.00000 0.00095 0.00105 1.79438 A18 1.95846 0.00009 0.00000 -0.00317 -0.00319 1.95527 A19 1.94411 0.00002 0.00000 0.00250 0.00200 1.94610 A20 1.91110 0.00007 0.00000 -0.00564 -0.00555 1.90555 A21 1.93705 -0.00036 0.00000 0.00505 0.00511 1.94216 A22 1.88268 0.00041 0.00000 -0.01245 -0.01232 1.87036 A23 1.90720 0.00006 0.00000 0.01085 0.01094 1.91814 A24 1.87978 -0.00019 0.00000 -0.00094 -0.00096 1.87883 A25 2.05341 -0.00012 0.00000 0.00205 0.00195 2.05536 A26 2.28611 0.00045 0.00000 0.00015 0.00019 2.28630 A27 1.90449 -0.00002 0.00000 0.00031 0.00031 1.90480 A28 1.99496 0.00037 0.00000 -0.00146 -0.00155 1.99341 A29 2.36628 -0.00025 0.00000 0.00048 0.00053 2.36681 A30 1.90982 0.00002 0.00000 -0.00026 -0.00026 1.90956 A31 1.85622 0.00017 0.00000 -0.00065 -0.00064 1.85559 A32 1.98781 -0.00035 0.00000 -0.00182 -0.00175 1.98606 A33 1.86436 0.00039 0.00000 0.00448 0.00433 1.86868 A34 1.88246 0.00003 0.00000 -0.00112 -0.00115 1.88131 A35 1.90174 0.00020 0.00000 0.00078 0.00086 1.90260 A36 1.96691 -0.00038 0.00000 -0.00154 -0.00153 1.96538 A37 1.89519 0.00017 0.00000 0.00111 0.00105 1.89625 A38 1.99646 -0.00024 0.00000 -0.00103 -0.00100 1.99547 A39 1.83733 0.00018 0.00000 0.00101 0.00100 1.83833 A40 1.97805 -0.00016 0.00000 -0.00169 -0.00164 1.97641 A41 1.87668 0.00021 0.00000 -0.00044 -0.00047 1.87620 A42 1.87100 -0.00011 0.00000 0.00127 0.00126 1.87226 A43 1.83872 -0.00003 0.00000 0.00011 0.00010 1.83882 A44 2.30050 0.00002 0.00000 -0.00017 -0.00017 2.30034 A45 2.14390 0.00000 0.00000 0.00007 0.00007 2.14398 A46 1.84146 -0.00003 0.00000 -0.00016 -0.00017 1.84129 A47 2.29792 0.00004 0.00000 0.00014 0.00014 2.29807 A48 2.14373 -0.00001 0.00000 0.00002 0.00002 2.14375 A49 1.92989 0.00006 0.00000 0.00005 0.00006 1.92995 D1 -1.10187 0.00051 0.00000 0.03518 0.03518 -1.06669 D2 3.07005 0.00013 0.00000 0.03259 0.03259 3.10264 D3 0.93457 0.00002 0.00000 0.03576 0.03576 0.97033 D4 1.01566 0.00013 0.00000 0.04454 0.04452 1.06018 D5 -1.09560 -0.00025 0.00000 0.04195 0.04193 -1.05367 D6 3.05210 -0.00036 0.00000 0.04512 0.04510 3.09720 D7 3.09935 0.00014 0.00000 0.04102 0.04105 3.14040 D8 0.98809 -0.00024 0.00000 0.03842 0.03845 1.02654 D9 -1.14739 -0.00035 0.00000 0.04160 0.04162 -1.10577 D10 0.21657 -0.00035 0.00000 -0.05275 -0.05277 0.16380 D11 2.29748 0.00022 0.00000 -0.07030 -0.07034 2.22715 D12 -1.91274 -0.00019 0.00000 -0.07192 -0.07190 -1.98465 D13 -1.90202 -0.00011 0.00000 -0.06524 -0.06521 -1.96723 D14 0.17889 0.00045 0.00000 -0.08279 -0.08278 0.09611 D15 2.25185 0.00004 0.00000 -0.08441 -0.08435 2.16751 D16 2.28811 0.00024 0.00000 -0.06352 -0.06356 2.22454 D17 -1.91417 0.00080 0.00000 -0.08107 -0.08114 -1.99530 D18 0.15879 0.00039 0.00000 -0.08269 -0.08270 0.07609 D19 1.01371 -0.00042 0.00000 0.00240 0.00225 1.01596 D20 -1.79479 -0.00170 0.00000 -0.00807 -0.00818 -1.80296 D21 -3.13037 -0.00032 0.00000 0.00436 0.00431 -3.12606 D22 0.34432 -0.00160 0.00000 -0.00611 -0.00612 0.33820 D23 -0.88332 -0.00125 0.00000 0.00222 0.00222 -0.88110 D24 2.59136 -0.00253 0.00000 -0.00825 -0.00820 2.58316 D25 -1.45976 0.00182 0.00000 0.00425 0.00439 -1.45536 D26 2.59494 0.00208 0.00000 0.00640 0.00649 2.60143 D27 0.54575 0.00224 0.00000 0.00475 0.00483 0.55058 D28 0.43520 0.00238 0.00000 0.01256 0.01257 0.44776 D29 -1.79329 0.00264 0.00000 0.01471 0.01466 -1.77863 D30 2.44070 0.00279 0.00000 0.01306 0.01300 2.45370 D31 2.67281 0.00167 0.00000 0.00920 0.00926 2.68208 D32 0.44433 0.00193 0.00000 0.01135 0.01136 0.45568 D33 -1.60487 0.00209 0.00000 0.00970 0.00970 -1.59517 D34 0.82958 -0.00034 0.00000 0.04085 0.04080 0.87038 D35 -1.26818 -0.00070 0.00000 0.05425 0.05423 -1.21396 D36 2.97607 -0.00074 0.00000 0.05645 0.05640 3.03247 D37 3.00204 -0.00016 0.00000 0.03449 0.03449 3.03652 D38 0.90428 -0.00052 0.00000 0.04790 0.04791 0.95219 D39 -1.13465 -0.00056 0.00000 0.05009 0.05009 -1.08457 D40 -1.09225 0.00014 0.00000 0.03924 0.03927 -1.05297 D41 3.09318 -0.00022 0.00000 0.05265 0.05270 -3.13731 D42 1.05425 -0.00026 0.00000 0.05484 0.05487 1.10912 D43 -1.06696 0.00058 0.00000 -0.00413 -0.00398 -1.07094 D44 1.88521 0.00170 0.00000 -0.01384 -0.01373 1.87148 D45 3.09226 0.00028 0.00000 0.00445 0.00451 3.09677 D46 -0.23875 0.00140 0.00000 -0.00525 -0.00524 -0.24399 D47 0.95853 0.00067 0.00000 0.00728 0.00731 0.96584 D48 -2.37249 0.00180 0.00000 -0.00243 -0.00244 -2.37492 D49 2.65143 0.00160 0.00000 0.00479 0.00470 2.65613 D50 -1.56085 0.00154 0.00000 0.00192 0.00186 -1.55900 D51 0.62227 0.00110 0.00000 0.00208 0.00195 0.62423 D52 0.71009 0.00140 0.00000 0.01057 0.01058 0.72066 D53 2.78099 0.00134 0.00000 0.00770 0.00773 2.78872 D54 -1.31907 0.00090 0.00000 0.00786 0.00783 -1.31124 D55 -1.45690 0.00188 0.00000 0.01075 0.01073 -1.44616 D56 0.61401 0.00182 0.00000 0.00788 0.00789 0.62189 D57 2.79713 0.00138 0.00000 0.00803 0.00799 2.80512 D58 0.11319 -0.00039 0.00000 -0.01135 -0.01134 0.10186 D59 -2.88819 -0.00118 0.00000 -0.00428 -0.00426 -2.89245 D60 2.99049 0.00072 0.00000 -0.00315 -0.00316 2.98732 D61 -0.01090 -0.00007 0.00000 0.00391 0.00392 -0.00699 D62 2.85363 0.00117 0.00000 0.00674 0.00667 2.86030 D63 -0.27496 0.00107 0.00000 0.00696 0.00692 -0.26805 D64 0.02358 0.00000 0.00000 -0.00332 -0.00332 0.02026 D65 -3.10501 -0.00010 0.00000 -0.00309 -0.00307 -3.10808 D66 -2.96441 -0.00099 0.00000 0.00641 0.00646 -2.95795 D67 0.16525 -0.00100 0.00000 0.00664 0.00668 0.17193 D68 -0.00580 0.00012 0.00000 -0.00306 -0.00307 -0.00887 D69 3.12386 0.00011 0.00000 -0.00283 -0.00285 3.12101 D70 0.58199 -0.00190 0.00000 -0.01567 -0.01571 0.56628 D71 2.82091 -0.00221 0.00000 -0.01744 -0.01744 2.80347 D72 -1.39770 -0.00230 0.00000 -0.01716 -0.01715 -1.41486 D73 -1.41663 -0.00239 0.00000 -0.01760 -0.01763 -1.43426 D74 0.82229 -0.00270 0.00000 -0.01937 -0.01936 0.80293 D75 2.88686 -0.00279 0.00000 -0.01909 -0.01908 2.86779 D76 2.77776 -0.00232 0.00000 -0.01574 -0.01580 2.76195 D77 -1.26651 -0.00263 0.00000 -0.01752 -0.01753 -1.28404 D78 0.79806 -0.00272 0.00000 -0.01723 -0.01725 0.78082 D79 0.02128 -0.00013 0.00000 0.00088 0.00089 0.02218 D80 -3.10972 -0.00012 0.00000 0.00067 0.00070 -3.10903 D81 -0.02745 0.00009 0.00000 0.00133 0.00131 -0.02614 D82 3.10258 0.00017 0.00000 0.00113 0.00110 3.10368 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.112708 0.001800 NO RMS Displacement 0.023357 0.001200 NO Predicted change in Energy=-1.264637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039157 -0.146916 0.142168 2 6 0 0.049707 0.057344 1.688027 3 6 0 2.490429 0.085830 0.704649 4 6 0 1.416802 0.015674 -0.440172 5 1 0 -0.450843 -1.116126 -0.105574 6 1 0 -0.690047 0.613769 -0.270430 7 1 0 1.654806 -0.847287 -1.048893 8 1 0 1.492235 0.893130 -1.070636 9 6 0 0.965600 -1.049341 2.107101 10 6 0 2.169152 -1.087080 1.570100 11 1 0 3.487783 0.091183 0.292486 12 1 0 -0.901140 0.005915 2.195585 13 6 0 2.243714 1.300515 1.660671 14 1 0 2.649312 1.016977 2.623670 15 1 0 2.739620 2.210046 1.347849 16 6 0 0.723996 1.471318 1.788976 17 1 0 0.430890 2.043586 2.658196 18 1 0 0.382323 2.014600 0.915882 19 6 0 2.785138 -2.411381 1.832901 20 6 0 0.683748 -2.351162 2.761331 21 8 0 1.836200 -3.120321 2.574679 22 8 0 3.834428 -2.872961 1.519922 23 8 0 -0.276812 -2.757561 3.331070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561825 0.000000 3 C 2.601799 2.631533 0.000000 4 C 1.576507 2.529806 1.571054 0.000000 5 H 1.081771 2.201042 3.279060 2.209304 0.000000 6 H 1.082838 2.166195 3.368223 2.196667 1.754119 7 H 2.186014 3.299308 2.154967 1.082538 2.322904 8 H 2.213086 3.223297 2.190835 1.083099 2.957026 9 C 2.384296 1.496407 2.362327 2.797578 2.628060 10 C 2.792763 2.411568 1.492629 2.413149 3.110161 11 H 3.538162 3.710666 1.079176 2.198056 4.138697 12 H 2.232240 1.079061 3.705674 3.510011 2.599438 13 C 3.100388 2.521882 1.565346 2.597719 4.027457 14 H 3.839317 2.924767 2.138906 3.450915 4.648640 15 H 3.838039 3.462005 2.233405 3.124442 4.832692 16 C 2.431679 1.569770 2.493116 2.750996 3.415323 17 H 3.368923 2.243142 3.448312 3.832015 4.289482 18 H 2.334187 2.130185 2.865114 2.627686 3.396907 19 C 3.995375 3.687570 2.756061 3.595804 3.988351 20 C 3.498757 2.711991 3.665101 4.048321 3.321409 21 O 4.274951 3.751702 3.768877 4.370319 4.053532 22 O 4.932969 4.789474 3.350440 4.246304 4.908386 23 O 4.128079 3.275652 4.758212 4.978095 3.812495 6 7 8 9 10 6 H 0.000000 7 H 2.870371 0.000000 8 H 2.341095 1.748129 0.000000 9 C 3.340622 3.236685 3.761456 0.000000 10 C 3.802033 2.679772 3.369411 1.318459 0.000000 11 H 4.247850 2.457606 2.546258 3.309838 2.181601 12 H 2.548584 4.217518 4.145310 2.146186 3.318519 13 C 3.578789 3.507365 2.861944 2.711955 2.390475 14 H 4.437308 4.237008 3.873249 2.715032 2.401586 15 H 4.114553 4.033420 3.023129 3.787772 3.353486 16 C 2.641224 3.780984 3.016931 2.552117 2.946487 17 H 3.446408 4.857739 4.044031 3.186820 3.742536 18 H 2.125945 3.697290 2.536898 3.338704 3.638842 19 C 5.064825 3.468253 4.584967 2.289336 1.484007 20 C 4.457545 4.209798 5.085573 1.483980 2.285467 21 O 5.331041 4.281339 5.432718 2.294674 2.292184 22 O 5.986111 3.931020 5.136176 3.449716 2.442342 23 O 4.950498 5.154064 5.985991 2.441250 3.445906 11 12 13 14 15 11 H 0.000000 12 H 4.784527 0.000000 13 C 2.209552 3.442707 0.000000 14 H 2.644720 3.716344 1.082714 0.000000 15 H 2.482562 4.339584 1.082140 1.749082 0.000000 16 C 3.432603 2.225715 1.534659 2.147086 2.191587 17 H 4.330479 2.477986 2.198531 2.444691 2.659879 18 H 3.705675 2.705501 2.128239 3.008492 2.404505 19 C 3.021492 4.423066 3.755127 3.520994 4.647035 20 C 4.463502 2.896162 4.120642 3.902147 5.198958 21 O 4.271989 4.172541 4.532689 4.216727 5.543834 22 O 3.226905 5.583015 4.468567 4.213594 5.202420 23 O 5.614313 3.052198 5.060757 4.828017 6.140778 16 17 18 19 20 16 C 0.000000 17 H 1.081178 0.000000 18 H 1.083599 1.743231 0.000000 19 C 4.396088 5.105911 5.118960 0.000000 20 C 3.944420 4.403225 4.749359 2.298140 0.000000 21 O 4.789309 5.352365 5.588629 1.397610 1.398066 22 O 5.349761 6.087050 6.014162 1.188285 3.426391 23 O 4.611192 4.899451 5.388980 3.426352 1.188461 21 22 23 21 O 0.000000 22 O 2.273019 0.000000 23 O 2.273443 4.493981 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 -1.549150 0.772858 1.379360 2 6 0 -1.119986 1.286259 -0.031857 3 6 0 -1.064846 -1.344613 -0.052814 4 6 0 -1.646077 -0.798706 1.300835 5 1 0 -0.847324 1.081311 2.142593 6 1 0 -2.518131 1.192019 1.620023 7 1 0 -1.056970 -1.231706 2.099178 8 1 0 -2.667564 -1.136252 1.426253 9 6 0 0.213921 0.634644 -0.219810 10 6 0 0.267762 -0.681547 -0.164356 11 1 0 -1.040622 -2.423513 -0.050044 12 1 0 -1.056998 2.360604 -0.110521 13 6 0 -1.839100 -0.777911 -1.289620 14 1 0 -1.134744 -0.769857 -2.111865 15 1 0 -2.687574 -1.380166 -1.586954 16 6 0 -2.230542 0.667186 -0.952506 17 1 0 -2.466987 1.259809 -1.825339 18 1 0 -3.122661 0.628345 -0.338665 19 6 0 1.681244 -1.111918 -0.026055 20 6 0 1.588819 1.182725 -0.112773 21 8 0 2.428726 0.068989 -0.019308 22 8 0 2.175182 -2.187820 0.076319 23 8 0 1.994504 2.299524 -0.087897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849705 0.8029716 0.6136817 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2291464718 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698349081 A.U. after 12 cycles Convg = 0.6922D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002883959 0.001629511 -0.001936326 2 6 0.000908562 0.000747770 0.000651734 3 6 0.002155199 0.000515568 0.002499731 4 6 -0.000688925 -0.001279879 -0.000682328 5 1 0.000997956 -0.000476455 0.000638387 6 1 -0.000621872 -0.001306028 -0.001051093 7 1 0.000015313 0.001348530 -0.001939783 8 1 -0.000793144 0.000640502 0.001425944 9 6 -0.001923049 -0.002571224 -0.002508641 10 6 -0.005536423 -0.001987089 -0.004871988 11 1 0.000613501 -0.002940437 0.001343279 12 1 -0.001841349 0.000904953 -0.003366806 13 6 0.001629766 -0.002482833 0.001789445 14 1 0.002688067 0.004769560 0.000252528 15 1 -0.002531851 -0.000404693 -0.005229217 16 6 -0.001043252 -0.000096189 -0.001643563 17 1 0.002416153 -0.004680464 0.003935091 18 1 -0.002144532 0.004393656 0.004263755 19 6 0.002264137 0.001759579 0.003210493 20 6 0.000666143 0.001659438 0.003557995 21 8 0.000235215 0.000226567 0.000474644 22 8 -0.000196538 -0.000183145 -0.000398229 23 8 -0.000153039 -0.000187199 -0.000415050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536423 RMS 0.002237146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002742358 RMS 0.001023501 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 Eigenvalues --- 0.00453 0.00533 0.00666 0.01512 0.01518 Eigenvalues --- 0.02162 0.02338 0.02481 0.03142 0.03281 Eigenvalues --- 0.04581 0.04667 0.04724 0.04798 0.04956 Eigenvalues --- 0.05000 0.05198 0.05752 0.05837 0.06956 Eigenvalues --- 0.07763 0.07767 0.08281 0.08298 0.08999 Eigenvalues --- 0.09188 0.09370 0.09768 0.11011 0.11237 Eigenvalues --- 0.11649 0.12701 0.14395 0.15160 0.21455 Eigenvalues --- 0.22096 0.23098 0.23390 0.23933 0.25128 Eigenvalues --- 0.25593 0.26338 0.27505 0.27836 0.28872 Eigenvalues --- 0.29904 0.33812 0.35231 0.36206 0.36813 Eigenvalues --- 0.36977 0.37125 0.37381 0.37659 0.37802 Eigenvalues --- 0.37838 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59552 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00442 -0.00317 0.00019 0.00091 0.00326 R6 R7 R8 R9 R10 1 -0.00067 0.00132 0.00179 -0.00232 -0.00062 R11 R12 R13 R14 R15 1 0.00874 -0.00140 0.00057 0.00079 -0.00003 R16 R17 R18 R19 R20 1 -0.00084 -0.00066 -0.00019 -0.00139 -0.00027 R21 R22 R23 R24 R25 1 0.00027 0.00060 0.00001 -0.00049 0.00011 A1 A2 A3 A4 A5 1 -0.01094 -0.02271 0.03062 -0.00711 0.00588 A6 A7 A8 A9 A10 1 0.00533 -0.03168 0.00839 0.00935 0.00544 A11 A12 A13 A14 A15 1 0.00684 -0.00049 0.03167 0.00305 -0.04148 A16 A17 A18 A19 A20 1 -0.00087 -0.00485 0.01121 -0.00396 0.01705 A21 A22 A23 A24 A25 1 -0.01617 0.03760 -0.03477 0.00310 -0.00547 A26 A27 A28 A29 A30 1 -0.00281 -0.00106 0.00376 -0.00096 0.00075 A31 A32 A33 A34 A35 1 0.00233 0.00749 -0.01744 0.00318 -0.00322 A36 A37 A38 A39 A40 1 0.00713 -0.00487 0.00523 -0.00419 0.00700 A41 A42 A43 A44 A45 1 0.00056 -0.00475 -0.00025 0.00050 -0.00026 A46 A47 A48 A49 D1 1 0.00062 -0.00055 -0.00007 -0.00018 -0.11848 D2 D3 D4 D5 D6 1 -0.10873 -0.11877 -0.14841 -0.13865 -0.14869 D7 D8 D9 D10 D11 1 -0.13605 -0.12630 -0.13634 0.17546 0.23025 D12 D13 D14 D15 D16 1 0.23504 0.21496 0.26976 0.27454 0.20902 D17 D18 D19 D20 D21 1 0.26382 0.26860 -0.00450 0.03584 -0.01121 D22 D23 D24 D25 D26 1 0.02912 -0.00144 0.03889 -0.02747 -0.03686 D27 D28 D29 D30 D31 1 -0.03116 -0.05640 -0.06579 -0.06009 -0.04335 D32 D33 D34 D35 D36 1 -0.05275 -0.04704 -0.13309 -0.17516 -0.18156 D37 D38 D39 D40 D41 1 -0.11268 -0.15475 -0.16115 -0.12685 -0.16892 D42 D43 D44 D45 D46 1 -0.17532 0.01066 0.03700 -0.01474 0.01160 D47 D48 D49 D50 D51 1 -0.02477 0.00157 -0.02960 -0.01984 -0.01867 D52 D53 D54 D55 D56 1 -0.04701 -0.03725 -0.03608 -0.04900 -0.03924 D57 D58 D59 D60 D61 1 -0.03807 0.03879 0.01962 0.00666 -0.01251 D62 D63 D64 D65 D66 1 -0.02734 -0.02762 0.01096 0.01069 -0.01626 D67 D68 D69 D70 D71 1 -0.01706 0.00945 0.00865 0.06743 0.07580 D72 D73 D74 D75 D76 1 0.07442 0.07536 0.08373 0.08235 0.06904 D77 D78 D79 D80 D81 1 0.07741 0.07602 -0.00225 -0.00154 -0.00480 D82 1 -0.00456 RFO step: Lambda0=4.687186478D-03 Lambda=-9.70942448D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.054 Iteration 1 RMS(Cart)= 0.02323151 RMS(Int)= 0.00047176 Iteration 2 RMS(Cart)= 0.00053476 RMS(Int)= 0.00007587 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95142 0.00193 0.00000 0.00141 0.00143 2.95285 R2 2.97917 -0.00111 0.00000 -0.00172 -0.00169 2.97748 R3 2.04425 -0.00010 0.00000 0.00006 0.00006 2.04431 R4 2.04627 -0.00014 0.00000 0.00026 0.00026 2.04653 R5 2.82780 0.00013 0.00000 0.00057 0.00057 2.82837 R6 2.03913 0.00000 0.00000 -0.00018 -0.00018 2.03895 R7 2.96644 0.00020 0.00000 -0.00007 -0.00009 2.96635 R8 2.96886 0.00139 0.00000 0.00004 0.00004 2.96891 R9 2.82066 0.00008 0.00000 -0.00080 -0.00080 2.81986 R10 2.03935 0.00004 0.00000 -0.00016 -0.00016 2.03919 R11 2.95807 0.00057 0.00000 0.00223 0.00223 2.96030 R12 2.04570 0.00002 0.00000 -0.00045 -0.00045 2.04525 R13 2.04676 -0.00037 0.00000 0.00017 0.00017 2.04693 R14 2.49153 0.00014 0.00000 0.00009 0.00008 2.49160 R15 2.80432 -0.00002 0.00000 -0.00002 -0.00003 2.80429 R16 2.80437 -0.00008 0.00000 -0.00028 -0.00028 2.80409 R17 2.04603 -0.00002 0.00000 -0.00020 -0.00020 2.04583 R18 2.04495 0.00001 0.00000 -0.00001 -0.00001 2.04494 R19 2.90008 0.00082 0.00000 0.00064 0.00062 2.90070 R20 2.04313 0.00003 0.00000 -0.00006 -0.00006 2.04307 R21 2.04771 -0.00056 0.00000 0.00008 0.00008 2.04778 R22 2.64110 0.00000 0.00000 0.00022 0.00023 2.64133 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64196 0.00003 0.00000 -0.00011 -0.00011 2.64186 R25 2.24587 -0.00001 0.00000 0.00002 0.00002 2.24589 A1 1.87504 0.00031 0.00000 -0.00247 -0.00291 1.87213 A2 1.94497 -0.00019 0.00000 -0.00765 -0.00755 1.93742 A3 1.89596 0.00038 0.00000 0.00950 0.00964 1.90560 A4 1.93829 -0.00042 0.00000 -0.00254 -0.00246 1.93583 A5 1.91977 0.00002 0.00000 0.00201 0.00213 1.92190 A6 1.88954 -0.00007 0.00000 0.00149 0.00144 1.89098 A7 1.78779 0.00032 0.00000 -0.00844 -0.00852 1.77926 A8 1.99236 -0.00017 0.00000 0.00169 0.00182 1.99418 A9 1.77817 0.00088 0.00000 0.00409 0.00398 1.78215 A10 1.95235 0.00021 0.00000 0.00216 0.00216 1.95450 A11 1.96627 -0.00087 0.00000 0.00065 0.00073 1.96699 A12 1.97272 -0.00029 0.00000 -0.00066 -0.00067 1.97205 A13 1.81350 0.00046 0.00000 0.01100 0.01090 1.82440 A14 1.93209 0.00005 0.00000 0.00135 0.00145 1.93353 A15 1.95195 0.00015 0.00000 -0.01385 -0.01394 1.93801 A16 2.00895 -0.00008 0.00000 -0.00101 -0.00104 2.00791 A17 1.79438 -0.00070 0.00000 -0.00118 -0.00106 1.79332 A18 1.95527 0.00012 0.00000 0.00331 0.00328 1.95855 A19 1.94610 0.00001 0.00000 -0.00153 -0.00204 1.94407 A20 1.90555 0.00010 0.00000 0.00554 0.00562 1.91118 A21 1.94216 -0.00040 0.00000 -0.00520 -0.00514 1.93702 A22 1.87036 0.00048 0.00000 0.01236 0.01249 1.88286 A23 1.91814 0.00002 0.00000 -0.01112 -0.01102 1.90711 A24 1.87883 -0.00019 0.00000 0.00087 0.00086 1.87969 A25 2.05536 -0.00013 0.00000 -0.00214 -0.00223 2.05313 A26 2.28630 0.00044 0.00000 0.00072 0.00077 2.28707 A27 1.90480 -0.00003 0.00000 -0.00024 -0.00023 1.90457 A28 1.99341 0.00039 0.00000 0.00198 0.00189 1.99530 A29 2.36681 -0.00026 0.00000 -0.00049 -0.00045 2.36635 A30 1.90956 0.00002 0.00000 0.00026 0.00025 1.90981 A31 1.85559 0.00014 0.00000 0.00133 0.00135 1.85694 A32 1.98606 -0.00033 0.00000 0.00103 0.00110 1.98716 A33 1.86868 0.00039 0.00000 -0.00405 -0.00420 1.86448 A34 1.88131 0.00004 0.00000 0.00116 0.00113 1.88245 A35 1.90260 0.00019 0.00000 -0.00061 -0.00052 1.90208 A36 1.96538 -0.00039 0.00000 0.00112 0.00112 1.96650 A37 1.89625 0.00014 0.00000 -0.00057 -0.00061 1.89564 A38 1.99547 -0.00024 0.00000 0.00050 0.00053 1.99599 A39 1.83833 0.00019 0.00000 -0.00084 -0.00085 1.83748 A40 1.97641 -0.00011 0.00000 0.00086 0.00091 1.97732 A41 1.87620 0.00019 0.00000 0.00110 0.00107 1.87727 A42 1.87226 -0.00013 0.00000 -0.00113 -0.00113 1.87113 A43 1.83882 -0.00002 0.00000 -0.00013 -0.00014 1.83868 A44 2.30034 0.00003 0.00000 0.00020 0.00020 2.30053 A45 2.14398 0.00000 0.00000 -0.00007 -0.00006 2.14391 A46 1.84129 -0.00003 0.00000 0.00010 0.00009 1.84138 A47 2.29807 0.00004 0.00000 -0.00007 -0.00006 2.29800 A48 2.14375 -0.00001 0.00000 -0.00002 -0.00002 2.14374 A49 1.92995 0.00006 0.00000 -0.00001 -0.00001 1.92994 D1 -1.06669 0.00037 0.00000 -0.03502 -0.03501 -1.10169 D2 3.10264 0.00000 0.00000 -0.03300 -0.03299 3.06965 D3 0.97033 -0.00015 0.00000 -0.03580 -0.03579 0.93454 D4 1.06018 -0.00007 0.00000 -0.04448 -0.04449 1.01569 D5 -1.05367 -0.00044 0.00000 -0.04246 -0.04248 -1.09615 D6 3.09720 -0.00059 0.00000 -0.04526 -0.04528 3.05193 D7 3.14040 -0.00003 0.00000 -0.04121 -0.04118 3.09922 D8 1.02654 -0.00040 0.00000 -0.03919 -0.03917 0.98737 D9 -1.10577 -0.00055 0.00000 -0.04199 -0.04196 -1.14773 D10 0.16380 -0.00011 0.00000 0.05284 0.05282 0.21663 D11 2.22715 0.00055 0.00000 0.07068 0.07064 2.29779 D12 -1.98465 0.00014 0.00000 0.07210 0.07212 -1.91253 D13 -1.96723 0.00018 0.00000 0.06545 0.06547 -1.90176 D14 0.09611 0.00084 0.00000 0.08329 0.08329 0.17940 D15 2.16751 0.00043 0.00000 0.08471 0.08477 2.25228 D16 2.22454 0.00053 0.00000 0.06390 0.06386 2.28840 D17 -1.99530 0.00120 0.00000 0.08174 0.08168 -1.91362 D18 0.07609 0.00078 0.00000 0.08316 0.08316 0.15925 D19 1.01596 -0.00044 0.00000 -0.00242 -0.00257 1.01340 D20 -1.80296 -0.00167 0.00000 0.00482 0.00472 -1.79824 D21 -3.12606 -0.00034 0.00000 -0.00449 -0.00454 -3.13061 D22 0.33820 -0.00157 0.00000 0.00275 0.00274 0.34094 D23 -0.88110 -0.00129 0.00000 -0.00300 -0.00300 -0.88410 D24 2.58316 -0.00252 0.00000 0.00424 0.00428 2.58744 D25 -1.45536 0.00186 0.00000 -0.00312 -0.00297 -1.45833 D26 2.60143 0.00208 0.00000 -0.00418 -0.00410 2.59733 D27 0.55058 0.00224 0.00000 -0.00252 -0.00244 0.54813 D28 0.44776 0.00236 0.00000 -0.01043 -0.01042 0.43735 D29 -1.77863 0.00258 0.00000 -0.01150 -0.01154 -1.79017 D30 2.45370 0.00274 0.00000 -0.00984 -0.00989 2.44381 D31 2.68208 0.00165 0.00000 -0.00744 -0.00737 2.67470 D32 0.45568 0.00187 0.00000 -0.00851 -0.00850 0.44718 D33 -1.59517 0.00203 0.00000 -0.00685 -0.00685 -1.60202 D34 0.87038 -0.00052 0.00000 -0.04151 -0.04155 0.82883 D35 -1.21396 -0.00095 0.00000 -0.05513 -0.05516 -1.26912 D36 3.03247 -0.00100 0.00000 -0.05723 -0.05727 2.97520 D37 3.03652 -0.00031 0.00000 -0.03512 -0.03511 3.00141 D38 0.95219 -0.00074 0.00000 -0.04873 -0.04872 0.90347 D39 -1.08457 -0.00079 0.00000 -0.05083 -0.05084 -1.13541 D40 -1.05297 -0.00001 0.00000 -0.04016 -0.04013 -1.09310 D41 -3.13731 -0.00044 0.00000 -0.05378 -0.05374 3.09214 D42 1.10912 -0.00049 0.00000 -0.05588 -0.05585 1.05327 D43 -1.07094 0.00059 0.00000 0.00467 0.00483 -1.06611 D44 1.87148 0.00175 0.00000 0.01763 0.01774 1.88922 D45 3.09677 0.00026 0.00000 -0.00410 -0.00404 3.09274 D46 -0.24399 0.00142 0.00000 0.00885 0.00887 -0.23512 D47 0.96584 0.00064 0.00000 -0.00682 -0.00678 0.95906 D48 -2.37492 0.00181 0.00000 0.00613 0.00612 -2.36880 D49 2.65613 0.00156 0.00000 -0.00197 -0.00206 2.65407 D50 -1.55900 0.00152 0.00000 0.00093 0.00087 -1.55813 D51 0.62423 0.00109 0.00000 0.00002 -0.00011 0.62412 D52 0.72066 0.00134 0.00000 -0.00850 -0.00849 0.71217 D53 2.78872 0.00130 0.00000 -0.00560 -0.00557 2.78315 D54 -1.31124 0.00087 0.00000 -0.00651 -0.00654 -1.31778 D55 -1.44616 0.00183 0.00000 -0.00834 -0.00836 -1.45452 D56 0.62189 0.00179 0.00000 -0.00544 -0.00543 0.61646 D57 2.80512 0.00136 0.00000 -0.00635 -0.00640 2.79872 D58 0.10186 -0.00035 0.00000 0.01095 0.01096 0.11282 D59 -2.89245 -0.00117 0.00000 0.00152 0.00155 -2.89090 D60 2.98732 0.00072 0.00000 0.00547 0.00546 2.99278 D61 -0.00699 -0.00010 0.00000 -0.00396 -0.00396 -0.01094 D62 2.86030 0.00114 0.00000 -0.00390 -0.00396 2.85633 D63 -0.26805 0.00104 0.00000 -0.00427 -0.00432 -0.27236 D64 0.02026 0.00002 0.00000 0.00316 0.00316 0.02342 D65 -3.10808 -0.00009 0.00000 0.00279 0.00281 -3.10527 D66 -2.95795 -0.00101 0.00000 -0.00936 -0.00931 -2.96727 D67 0.17193 -0.00103 0.00000 -0.00940 -0.00936 0.16257 D68 -0.00887 0.00014 0.00000 0.00331 0.00329 -0.00558 D69 3.12101 0.00013 0.00000 0.00327 0.00325 3.12426 D70 0.56628 -0.00186 0.00000 0.01371 0.01366 0.57994 D71 2.80347 -0.00214 0.00000 0.01457 0.01457 2.81804 D72 -1.41486 -0.00225 0.00000 0.01440 0.01441 -1.40045 D73 -1.43426 -0.00231 0.00000 0.01456 0.01452 -1.41974 D74 0.80293 -0.00260 0.00000 0.01542 0.01543 0.81836 D75 2.86779 -0.00270 0.00000 0.01525 0.01527 2.88305 D76 2.76195 -0.00225 0.00000 0.01281 0.01274 2.77470 D77 -1.28404 -0.00254 0.00000 0.01366 0.01365 -1.27039 D78 0.78082 -0.00264 0.00000 0.01350 0.01349 0.79430 D79 0.02218 -0.00013 0.00000 -0.00123 -0.00122 0.02096 D80 -3.10903 -0.00012 0.00000 -0.00120 -0.00118 -3.11020 D81 -0.02614 0.00008 0.00000 -0.00100 -0.00101 -0.02715 D82 3.10368 0.00017 0.00000 -0.00067 -0.00070 3.10298 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.115942 0.001800 NO RMS Displacement 0.023250 0.001200 NO Predicted change in Energy=-6.709706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035751 -0.164893 0.144192 2 6 0 0.050705 0.059797 1.688116 3 6 0 2.491086 0.078954 0.702639 4 6 0 1.413417 0.038514 -0.439848 5 1 0 -0.408412 -1.154658 -0.083371 6 1 0 -0.715172 0.561852 -0.283676 7 1 0 1.656997 -0.785933 -1.097368 8 1 0 1.473185 0.951221 -1.020099 9 6 0 0.964187 -1.047600 2.111629 10 6 0 2.164219 -1.092491 1.567248 11 1 0 3.487784 0.077497 0.289078 12 1 0 -0.900026 0.015858 2.196398 13 6 0 2.249275 1.294222 1.661102 14 1 0 2.645104 1.005478 2.626497 15 1 0 2.753217 2.201149 1.353632 16 6 0 0.729151 1.472487 1.777816 17 1 0 0.431951 2.056145 2.637986 18 1 0 0.394009 2.006712 0.896589 19 6 0 2.777791 -2.416994 1.833831 20 6 0 0.680354 -2.346599 2.770564 21 8 0 1.829502 -3.120154 2.582138 22 8 0 3.824771 -2.882791 1.519366 23 8 0 -0.279460 -2.748019 3.345097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562581 0.000000 3 C 2.599274 2.631918 0.000000 4 C 1.575615 2.526988 1.571077 0.000000 5 H 1.081802 2.196328 3.247568 2.206761 0.000000 6 H 1.082978 2.174072 3.389115 2.197535 1.755172 7 H 2.189191 3.324809 2.164199 1.082302 2.330249 8 H 2.208658 3.186301 2.182841 1.083188 2.975330 9 C 2.376942 1.496710 2.363429 2.809179 2.591045 10 C 2.779459 2.410253 1.492205 2.423080 3.057260 11 H 3.534832 3.710947 1.079093 2.199057 4.103324 12 H 2.234097 1.078968 3.706068 3.507467 2.609433 13 C 3.106666 2.521556 1.566525 2.586398 4.012917 14 H 3.836482 2.916467 2.140888 3.443044 4.618824 15 H 3.852173 3.464223 2.235222 3.112656 4.829319 16 C 2.436147 1.569722 2.490453 2.728100 3.414668 17 H 3.372055 2.243436 3.448896 3.808828 4.291998 18 H 2.338089 2.129519 2.855100 2.588254 3.405651 19 C 3.980309 3.686831 2.755278 3.613953 3.926964 20 C 3.488621 2.712728 3.665839 4.066066 3.278885 21 O 4.261023 3.751730 3.768887 4.391209 3.997046 22 O 4.917489 4.788619 3.349283 4.264642 4.845106 23 O 4.120404 3.276953 4.759232 4.995639 3.782833 6 7 8 9 10 6 H 0.000000 7 H 2.847070 0.000000 8 H 2.341546 1.748560 0.000000 9 C 3.338872 3.293344 3.749944 0.000000 10 C 3.801797 2.729731 3.368776 1.318500 0.000000 11 H 4.269366 2.453472 2.556549 3.309996 2.180462 12 H 2.546182 4.246190 4.105227 2.147888 3.318715 13 C 3.620286 3.505281 2.812259 2.708977 2.390072 14 H 4.467367 4.248845 3.830666 2.702906 2.398903 15 H 4.171067 4.016436 2.972440 3.785441 3.352703 16 C 2.676765 3.772008 2.941705 2.552942 2.946672 17 H 3.476335 4.850877 3.960632 3.192735 3.749819 18 H 2.170467 3.656484 2.439749 3.336202 3.631596 19 C 5.055507 3.536731 4.603454 2.289447 1.483861 20 C 4.442405 4.283738 5.086583 1.483966 2.285303 21 O 5.314642 4.360861 5.447859 2.294696 2.292041 22 O 5.977257 3.992912 5.165122 3.449876 2.442314 23 O 4.930829 5.228302 5.984236 2.441214 3.445734 11 12 13 14 15 11 H 0.000000 12 H 4.784824 0.000000 13 C 2.212866 3.440763 0.000000 14 H 2.652318 3.705710 1.082609 0.000000 15 H 2.486516 4.339578 1.082134 1.749716 0.000000 16 C 3.431092 2.225128 1.534985 2.146913 2.192653 17 H 4.332497 2.476274 2.199430 2.449914 2.656853 18 H 3.696266 2.706940 2.129350 3.010395 2.410925 19 C 3.018748 4.424541 3.752638 3.515572 4.643107 20 C 4.462699 2.899737 4.116795 3.888113 5.194851 21 O 4.270011 4.175367 4.528933 4.205713 5.538840 22 O 3.223426 5.584286 4.466511 4.211412 5.198283 23 O 5.613815 3.056735 5.056684 4.812297 6.136557 16 17 18 19 20 16 C 0.000000 17 H 1.081146 0.000000 18 H 1.083640 1.742511 0.000000 19 C 4.396377 5.114548 5.111752 0.000000 20 C 3.946308 4.411738 4.748167 2.298187 0.000000 21 O 4.790622 5.361934 5.584485 1.397730 1.398010 22 O 5.349590 6.095541 6.005432 1.188286 3.426421 23 O 4.613712 4.907759 5.390382 3.426410 1.188473 21 22 23 21 O 0.000000 22 O 2.273087 0.000000 23 O 2.273392 4.494015 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 -1.530107 0.772839 1.384949 2 6 0 -1.115141 1.289815 -0.030042 3 6 0 -1.067885 -1.341565 -0.054452 4 6 0 -1.674872 -0.793039 1.286805 5 1 0 -0.794204 1.046744 2.129072 6 1 0 -2.477591 1.217821 1.662629 7 1 0 -1.142441 -1.257230 2.106817 8 1 0 -2.713655 -1.091736 1.357576 9 6 0 0.217164 0.635005 -0.220635 10 6 0 0.266108 -0.681161 -0.159361 11 1 0 -1.044526 -2.420400 -0.051184 12 1 0 -1.052163 2.364074 -0.108614 13 6 0 -1.835344 -0.769478 -1.294503 14 1 0 -1.125706 -0.752598 -2.111920 15 1 0 -2.680917 -1.370933 -1.601541 16 6 0 -2.230194 0.672398 -0.946274 17 1 0 -2.476211 1.269543 -1.813321 18 1 0 -3.117376 0.627607 -0.325649 19 6 0 1.678009 -1.116630 -0.022445 20 6 0 1.593997 1.178205 -0.113762 21 8 0 2.429852 0.061659 -0.018356 22 8 0 2.168241 -2.194148 0.080758 23 8 0 2.003705 2.293585 -0.090594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868494 0.8026519 0.6134456 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3459733588 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698419222 A.U. after 12 cycles Convg = 0.7416D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002884612 0.001227419 -0.001789175 2 6 0.001021223 0.000604007 0.000612096 3 6 0.001987628 0.000712984 0.002435924 4 6 -0.000598138 -0.000844946 -0.000687474 5 1 0.000468856 -0.000111276 0.000158427 6 1 -0.000235953 -0.000793684 -0.000622930 7 1 0.000010397 0.000930130 -0.001194446 8 1 -0.000677197 0.000100579 0.000735631 9 6 -0.001835752 -0.002510646 -0.002661764 10 6 -0.005247923 -0.002014917 -0.004803651 11 1 0.000607107 -0.002626364 0.001372055 12 1 -0.001829514 0.000609387 -0.003375963 13 6 0.001407309 -0.002751441 0.001932243 14 1 0.002772698 0.004851312 0.000298051 15 1 -0.002535796 -0.000392889 -0.005348549 16 6 -0.001206796 -0.000020607 -0.001739369 17 1 0.002404463 -0.004752921 0.004095390 18 1 -0.002149411 0.004538541 0.004218723 19 6 0.002188447 0.001703353 0.003119395 20 6 0.000676929 0.001684220 0.003580514 21 8 0.000235713 0.000223828 0.000465060 22 8 -0.000192494 -0.000178360 -0.000385679 23 8 -0.000156409 -0.000187710 -0.000414507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348549 RMS 0.002199528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002762641 RMS 0.001013596 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 Eigenvalues --- 0.00452 0.00537 0.00669 0.01512 0.01519 Eigenvalues --- 0.02158 0.02336 0.02484 0.03142 0.03283 Eigenvalues --- 0.04580 0.04667 0.04724 0.04798 0.04955 Eigenvalues --- 0.05000 0.05201 0.05755 0.05837 0.06956 Eigenvalues --- 0.07762 0.07767 0.08281 0.08298 0.08996 Eigenvalues --- 0.09188 0.09371 0.09770 0.11015 0.11235 Eigenvalues --- 0.11650 0.12704 0.14401 0.15164 0.21461 Eigenvalues --- 0.22086 0.23097 0.23355 0.23928 0.25052 Eigenvalues --- 0.25590 0.26322 0.27485 0.27797 0.28802 Eigenvalues --- 0.29895 0.33804 0.35224 0.36210 0.36814 Eigenvalues --- 0.36977 0.37125 0.37381 0.37656 0.37801 Eigenvalues --- 0.37837 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59517 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00462 -0.00314 0.00019 0.00092 0.00317 R6 R7 R8 R9 R10 1 -0.00067 0.00100 0.00155 -0.00240 -0.00060 R11 R12 R13 R14 R15 1 0.00848 -0.00141 0.00057 0.00068 -0.00004 R16 R17 R18 R19 R20 1 -0.00087 -0.00067 -0.00018 -0.00112 -0.00027 R21 R22 R23 R24 R25 1 0.00029 0.00067 0.00001 -0.00047 0.00011 A1 A2 A3 A4 A5 1 -0.01364 -0.02234 0.03166 -0.00668 0.00674 A6 A7 A8 A9 A10 1 0.00498 -0.03216 0.00897 0.00894 0.00560 A11 A12 A13 A14 A15 1 0.00727 -0.00086 0.03144 0.00381 -0.04260 A16 A17 A18 A19 A20 1 -0.00133 -0.00381 0.01097 -0.00754 0.01793 A21 A22 A23 A24 A25 1 -0.01594 0.03893 -0.03443 0.00301 -0.00628 A26 A27 A28 A29 A30 1 -0.00247 -0.00103 0.00335 -0.00096 0.00077 A31 A32 A33 A34 A35 1 0.00256 0.00755 -0.01795 0.00309 -0.00265 A36 A37 A38 A39 A40 1 0.00690 -0.00525 0.00531 -0.00413 0.00701 A41 A42 A43 A44 A45 1 0.00092 -0.00486 -0.00031 0.00053 -0.00023 A46 A47 A48 A49 D1 1 0.00056 -0.00053 -0.00003 -0.00018 -0.11840 D2 D3 D4 D5 D6 1 -0.10884 -0.11861 -0.14865 -0.13909 -0.14886 D7 D8 D9 D10 D11 1 -0.13609 -0.12653 -0.13630 0.17544 0.23070 D12 D13 D14 D15 D16 1 0.23596 0.21550 0.27077 0.27602 0.20918 D17 D18 D19 D20 D21 1 0.26445 0.26970 -0.00564 0.03561 -0.01184 D22 D23 D24 D25 D26 1 0.02941 -0.00202 0.03924 -0.02496 -0.03413 D27 D28 D29 D30 D31 1 -0.02837 -0.05450 -0.06367 -0.05791 -0.04115 D32 D33 D34 D35 D36 1 -0.05032 -0.04456 -0.13369 -0.17618 -0.18283 D37 D38 D39 D40 D41 1 -0.11305 -0.15553 -0.16218 -0.12742 -0.16990 D42 D43 D44 D45 D46 1 -0.17655 0.01196 0.03708 -0.01433 0.01079 D47 D48 D49 D50 D51 1 -0.02452 0.00059 -0.02800 -0.01812 -0.01761 D52 D53 D54 D55 D56 1 -0.04525 -0.03537 -0.03486 -0.04721 -0.03733 D57 D58 D59 D60 D61 1 -0.03682 0.03854 0.02022 0.00581 -0.01251 D62 D63 D64 D65 D66 1 -0.02828 -0.02835 0.01107 0.01100 -0.01512 D67 D68 D69 D70 D71 1 -0.01595 0.00934 0.00852 0.06510 0.07329 D72 D73 D74 D75 D76 1 0.07203 0.07269 0.08088 0.07961 0.06623 D77 D78 D79 D80 D81 1 0.07442 0.07315 -0.00207 -0.00134 -0.00498 D82 1 -0.00492 RFO step: Lambda0=5.332556950D-03 Lambda=-9.47049453D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.02290711 RMS(Int)= 0.00048382 Iteration 2 RMS(Cart)= 0.00054718 RMS(Int)= 0.00007557 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95285 0.00183 0.00000 0.00151 0.00155 2.95440 R2 2.97748 -0.00106 0.00000 -0.00240 -0.00236 2.97512 R3 2.04431 -0.00009 0.00000 0.00006 0.00006 2.04437 R4 2.04653 -0.00014 0.00000 0.00025 0.00025 2.04678 R5 2.82837 0.00012 0.00000 0.00004 0.00003 2.82840 R6 2.03895 0.00000 0.00000 -0.00014 -0.00014 2.03881 R7 2.96635 0.00020 0.00000 -0.00052 -0.00054 2.96580 R8 2.96891 0.00131 0.00000 -0.00049 -0.00050 2.96841 R9 2.81986 0.00007 0.00000 -0.00093 -0.00094 2.81892 R10 2.03919 0.00004 0.00000 -0.00012 -0.00012 2.03907 R11 2.96030 0.00052 0.00000 0.00155 0.00155 2.96186 R12 2.04525 0.00002 0.00000 -0.00047 -0.00047 2.04479 R13 2.04693 -0.00035 0.00000 0.00017 0.00017 2.04710 R14 2.49160 0.00012 0.00000 -0.00015 -0.00017 2.49143 R15 2.80429 -0.00002 0.00000 -0.00003 -0.00004 2.80425 R16 2.80409 -0.00007 0.00000 -0.00029 -0.00028 2.80381 R17 2.04583 -0.00001 0.00000 -0.00017 -0.00017 2.04566 R18 2.04494 0.00001 0.00000 0.00004 0.00004 2.04497 R19 2.90070 0.00079 0.00000 0.00167 0.00165 2.90235 R20 2.04307 0.00003 0.00000 -0.00003 -0.00003 2.04304 R21 2.04778 -0.00053 0.00000 0.00006 0.00006 2.04784 R22 2.64133 0.00000 0.00000 0.00025 0.00026 2.64158 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64186 0.00003 0.00000 -0.00005 -0.00005 2.64180 R25 2.24589 -0.00001 0.00000 0.00001 0.00001 2.24590 A1 1.87213 0.00032 0.00000 -0.00238 -0.00280 1.86933 A2 1.93742 -0.00016 0.00000 -0.00810 -0.00801 1.92941 A3 1.90560 0.00032 0.00000 0.00975 0.00988 1.91548 A4 1.93583 -0.00039 0.00000 -0.00267 -0.00260 1.93323 A5 1.92190 0.00000 0.00000 0.00241 0.00252 1.92442 A6 1.89098 -0.00008 0.00000 0.00123 0.00119 1.89217 A7 1.77926 0.00036 0.00000 -0.00728 -0.00735 1.77191 A8 1.99418 -0.00018 0.00000 0.00090 0.00102 1.99520 A9 1.78215 0.00083 0.00000 0.00536 0.00524 1.78739 A10 1.95450 0.00019 0.00000 0.00266 0.00265 1.95715 A11 1.96699 -0.00084 0.00000 -0.00074 -0.00065 1.96634 A12 1.97205 -0.00028 0.00000 -0.00126 -0.00127 1.97077 A13 1.82440 0.00039 0.00000 0.01218 0.01207 1.83647 A14 1.93353 0.00005 0.00000 0.00207 0.00217 1.93570 A15 1.93801 0.00019 0.00000 -0.01530 -0.01540 1.92261 A16 2.00791 -0.00009 0.00000 -0.00192 -0.00197 2.00594 A17 1.79332 -0.00065 0.00000 -0.00055 -0.00041 1.79291 A18 1.95855 0.00010 0.00000 0.00307 0.00304 1.96159 A19 1.94407 0.00001 0.00000 -0.00295 -0.00346 1.94061 A20 1.91118 0.00007 0.00000 0.00602 0.00612 1.91730 A21 1.93702 -0.00035 0.00000 -0.00532 -0.00529 1.93174 A22 1.88286 0.00041 0.00000 0.01349 0.01363 1.89648 A23 1.90711 0.00006 0.00000 -0.01139 -0.01132 1.89580 A24 1.87969 -0.00018 0.00000 0.00082 0.00082 1.88051 A25 2.05313 -0.00010 0.00000 -0.00282 -0.00289 2.05024 A26 2.28707 0.00044 0.00000 0.00253 0.00257 2.28963 A27 1.90457 -0.00003 0.00000 -0.00014 -0.00012 1.90445 A28 1.99530 0.00037 0.00000 0.00270 0.00260 1.99790 A29 2.36635 -0.00025 0.00000 -0.00072 -0.00071 2.36564 A30 1.90981 0.00003 0.00000 0.00029 0.00027 1.91008 A31 1.85694 0.00013 0.00000 0.00210 0.00211 1.85904 A32 1.98716 -0.00034 0.00000 -0.00037 -0.00030 1.98686 A33 1.86448 0.00043 0.00000 -0.00271 -0.00284 1.86164 A34 1.88245 0.00004 0.00000 0.00135 0.00133 1.88378 A35 1.90208 0.00019 0.00000 0.00011 0.00020 1.90228 A36 1.96650 -0.00040 0.00000 -0.00032 -0.00033 1.96617 A37 1.89564 0.00014 0.00000 0.00026 0.00025 1.89589 A38 1.99599 -0.00024 0.00000 -0.00076 -0.00074 1.99525 A39 1.83748 0.00020 0.00000 -0.00022 -0.00024 1.83724 A40 1.97732 -0.00013 0.00000 -0.00038 -0.00034 1.97698 A41 1.87727 0.00019 0.00000 0.00196 0.00192 1.87919 A42 1.87113 -0.00012 0.00000 -0.00067 -0.00067 1.87046 A43 1.83868 -0.00002 0.00000 -0.00020 -0.00020 1.83848 A44 2.30053 0.00002 0.00000 0.00024 0.00024 2.30077 A45 2.14391 0.00000 0.00000 -0.00004 -0.00004 2.14387 A46 1.84138 -0.00003 0.00000 -0.00002 -0.00003 1.84135 A47 2.29800 0.00004 0.00000 0.00004 0.00005 2.29805 A48 2.14374 -0.00001 0.00000 -0.00002 -0.00001 2.14372 A49 1.92994 0.00005 0.00000 0.00004 0.00003 1.92997 D1 -1.10169 0.00051 0.00000 -0.03373 -0.03373 -1.13543 D2 3.06965 0.00014 0.00000 -0.03267 -0.03268 3.03697 D3 0.93454 0.00002 0.00000 -0.03520 -0.03520 0.89935 D4 1.01569 0.00013 0.00000 -0.04337 -0.04339 0.97230 D5 -1.09615 -0.00024 0.00000 -0.04231 -0.04233 -1.13848 D6 3.05193 -0.00036 0.00000 -0.04484 -0.04485 3.00708 D7 3.09922 0.00014 0.00000 -0.04063 -0.04061 3.05861 D8 0.98737 -0.00023 0.00000 -0.03957 -0.03955 0.94782 D9 -1.14773 -0.00035 0.00000 -0.04210 -0.04207 -1.18980 D10 0.21663 -0.00034 0.00000 0.05192 0.05189 0.26852 D11 2.29779 0.00022 0.00000 0.07074 0.07070 2.36848 D12 -1.91253 -0.00018 0.00000 0.07229 0.07231 -1.84022 D13 -1.90176 -0.00011 0.00000 0.06496 0.06498 -1.83678 D14 0.17940 0.00045 0.00000 0.08377 0.08378 0.26318 D15 2.25228 0.00005 0.00000 0.08533 0.08539 2.33766 D16 2.28840 0.00023 0.00000 0.06357 0.06352 2.35193 D17 -1.91362 0.00080 0.00000 0.08239 0.08233 -1.83130 D18 0.15925 0.00040 0.00000 0.08394 0.08394 0.24319 D19 1.01340 -0.00041 0.00000 -0.00382 -0.00397 1.00942 D20 -1.79824 -0.00168 0.00000 -0.00184 -0.00194 -1.80018 D21 -3.13061 -0.00031 0.00000 -0.00586 -0.00592 -3.13653 D22 0.34094 -0.00158 0.00000 -0.00388 -0.00389 0.33705 D23 -0.88410 -0.00124 0.00000 -0.00595 -0.00596 -0.89007 D24 2.58744 -0.00251 0.00000 -0.00396 -0.00393 2.58351 D25 -1.45833 0.00185 0.00000 0.00314 0.00328 -1.45505 D26 2.59733 0.00208 0.00000 0.00403 0.00411 2.60144 D27 0.54813 0.00223 0.00000 0.00541 0.00548 0.55362 D28 0.43735 0.00238 0.00000 -0.00270 -0.00269 0.43466 D29 -1.79017 0.00261 0.00000 -0.00182 -0.00186 -1.79204 D30 2.44381 0.00276 0.00000 -0.00044 -0.00049 2.44333 D31 2.67470 0.00168 0.00000 -0.00074 -0.00068 2.67402 D32 0.44718 0.00191 0.00000 0.00014 0.00014 0.44733 D33 -1.60202 0.00205 0.00000 0.00152 0.00152 -1.60050 D34 0.82883 -0.00033 0.00000 -0.04243 -0.04246 0.78637 D35 -1.26912 -0.00069 0.00000 -0.05671 -0.05674 -1.32586 D36 2.97520 -0.00073 0.00000 -0.05905 -0.05908 2.91612 D37 3.00141 -0.00016 0.00000 -0.03579 -0.03578 2.96563 D38 0.90347 -0.00052 0.00000 -0.05008 -0.05006 0.85340 D39 -1.13541 -0.00056 0.00000 -0.05241 -0.05240 -1.18781 D40 -1.09310 0.00014 0.00000 -0.04157 -0.04153 -1.13463 D41 3.09214 -0.00022 0.00000 -0.05585 -0.05581 3.03633 D42 1.05327 -0.00026 0.00000 -0.05819 -0.05815 0.99512 D43 -1.06611 0.00055 0.00000 0.00643 0.00659 -1.05952 D44 1.88922 0.00167 0.00000 0.02444 0.02455 1.91377 D45 3.09274 0.00027 0.00000 -0.00366 -0.00359 3.08915 D46 -0.23512 0.00138 0.00000 0.01434 0.01437 -0.22075 D47 0.95906 0.00065 0.00000 -0.00601 -0.00597 0.95309 D48 -2.36880 0.00176 0.00000 0.01200 0.01199 -2.35680 D49 2.65407 0.00158 0.00000 0.00596 0.00586 2.65993 D50 -1.55813 0.00152 0.00000 0.00881 0.00874 -1.54940 D51 0.62412 0.00110 0.00000 0.00611 0.00597 0.63009 D52 0.71217 0.00139 0.00000 -0.00166 -0.00166 0.71051 D53 2.78315 0.00133 0.00000 0.00119 0.00122 2.78437 D54 -1.31778 0.00091 0.00000 -0.00151 -0.00154 -1.31932 D55 -1.45452 0.00186 0.00000 -0.00068 -0.00068 -1.45520 D56 0.61646 0.00180 0.00000 0.00218 0.00219 0.61866 D57 2.79872 0.00138 0.00000 -0.00052 -0.00057 2.79815 D58 0.11282 -0.00039 0.00000 0.01002 0.01004 0.12286 D59 -2.89090 -0.00118 0.00000 -0.00312 -0.00309 -2.89399 D60 2.99278 0.00070 0.00000 0.00908 0.00907 3.00185 D61 -0.01094 -0.00008 0.00000 -0.00407 -0.00406 -0.01500 D62 2.85633 0.00117 0.00000 0.00063 0.00057 2.85690 D63 -0.27236 0.00106 0.00000 -0.00003 -0.00007 -0.27244 D64 0.02342 0.00000 0.00000 0.00293 0.00293 0.02635 D65 -3.10527 -0.00010 0.00000 0.00227 0.00229 -3.10298 D66 -2.96727 -0.00098 0.00000 -0.01388 -0.01382 -2.98109 D67 0.16257 -0.00099 0.00000 -0.01372 -0.01367 0.14890 D68 -0.00558 0.00013 0.00000 0.00370 0.00369 -0.00189 D69 3.12426 0.00011 0.00000 0.00386 0.00384 3.12810 D70 0.57994 -0.00191 0.00000 0.00585 0.00580 0.58574 D71 2.81804 -0.00221 0.00000 0.00475 0.00475 2.82279 D72 -1.40045 -0.00230 0.00000 0.00499 0.00499 -1.39547 D73 -1.41974 -0.00237 0.00000 0.00475 0.00471 -1.41503 D74 0.81836 -0.00267 0.00000 0.00366 0.00367 0.82202 D75 2.88305 -0.00276 0.00000 0.00389 0.00390 2.88695 D76 2.77470 -0.00230 0.00000 0.00318 0.00312 2.77781 D77 -1.27039 -0.00260 0.00000 0.00208 0.00207 -1.26832 D78 0.79430 -0.00269 0.00000 0.00232 0.00230 0.79661 D79 0.02096 -0.00013 0.00000 -0.00178 -0.00176 0.01920 D80 -3.11020 -0.00011 0.00000 -0.00192 -0.00190 -3.11210 D81 -0.02715 0.00008 0.00000 -0.00051 -0.00052 -0.02767 D82 3.10298 0.00017 0.00000 0.00008 0.00005 3.10303 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.124894 0.001800 NO RMS Displacement 0.022915 0.001200 NO Predicted change in Energy=-2.539677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031423 -0.180810 0.142978 2 6 0 0.050618 0.060917 1.685396 3 6 0 2.490829 0.070119 0.698921 4 6 0 1.410242 0.062183 -0.441136 5 1 0 -0.365232 -1.188368 -0.066227 6 1 0 -0.736902 0.512041 -0.299043 7 1 0 1.657382 -0.719843 -1.146968 8 1 0 1.455455 1.008089 -0.967171 9 6 0 0.960552 -1.047554 2.113770 10 6 0 2.157241 -1.099269 1.562893 11 1 0 3.487286 0.060327 0.285066 12 1 0 -0.901198 0.024322 2.192071 13 6 0 2.254767 1.286786 1.658387 14 1 0 2.646320 0.996855 2.625067 15 1 0 2.762851 2.191375 1.350779 16 6 0 0.734103 1.471176 1.769899 17 1 0 0.436843 2.059377 2.626927 18 1 0 0.401551 2.002844 0.886108 19 6 0 2.770858 -2.421794 1.838219 20 6 0 0.676697 -2.341887 2.781773 21 8 0 1.823972 -3.118464 2.594584 22 8 0 3.816784 -2.890728 1.524907 23 8 0 -0.281713 -2.737941 3.362357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563399 0.000000 3 C 2.594956 2.632080 0.000000 4 C 1.574368 2.524028 1.570815 0.000000 5 H 1.081836 2.191308 3.213460 2.203802 0.000000 6 H 1.083109 2.182132 3.407267 2.198361 1.756057 7 H 2.192391 3.348665 2.173932 1.082054 2.340616 8 H 2.203797 3.147509 2.174316 1.083280 2.991826 9 C 2.370502 1.496727 2.364896 2.821573 2.555370 10 C 2.765860 2.408090 1.491709 2.433744 3.004137 11 H 3.529824 3.711012 1.079027 2.200337 4.065039 12 H 2.235479 1.078894 3.706405 3.503992 2.618738 13 C 3.110783 2.522252 1.567348 2.573105 3.995632 14 H 3.836401 2.914897 2.143141 3.435564 4.592135 15 H 3.859277 3.465116 2.235764 3.094183 4.818244 16 C 2.441713 1.569434 2.489185 2.707600 3.413660 17 H 3.377530 2.242653 3.448653 3.788046 4.294677 18 H 2.346924 2.129107 2.852287 2.558358 3.417416 19 C 3.968455 3.686043 2.754278 3.635502 3.870828 20 C 3.483522 2.714310 3.667031 4.087148 3.244583 21 O 4.252373 3.752315 3.768992 4.416252 3.949405 22 O 4.905312 4.787689 3.347690 4.286777 4.787379 23 O 4.118976 3.279672 4.760890 5.016967 3.763421 6 7 8 9 10 6 H 0.000000 7 H 2.822961 0.000000 8 H 2.344971 1.748956 0.000000 9 C 3.336967 3.350429 3.736682 0.000000 10 C 3.799893 2.781576 3.366702 1.318410 0.000000 11 H 4.288239 2.451109 2.568012 3.309976 2.178652 12 H 2.543720 4.271919 4.062317 2.149689 3.318490 13 C 3.658120 3.500492 2.758646 2.707676 2.389956 14 H 4.497961 4.260668 3.784502 2.698675 2.400240 15 H 4.217860 3.991991 2.912446 3.784323 3.352626 16 C 2.713727 3.763126 2.868162 2.552161 2.945398 17 H 3.511869 4.843145 3.880762 3.192275 3.750865 18 H 2.218818 3.622641 2.352636 3.335350 3.628166 19 C 5.047738 3.612175 4.622185 2.289469 1.483712 20 C 4.431094 4.362083 5.087571 1.483947 2.285121 21 O 5.302049 4.447510 5.463547 2.294634 2.291856 22 O 5.970066 4.063826 5.194911 3.449943 2.442304 23 O 4.916851 5.307242 5.982918 2.441230 3.445550 11 12 13 14 15 11 H 0.000000 12 H 4.785056 0.000000 13 C 2.215698 3.440748 0.000000 14 H 2.657050 3.703807 1.082517 0.000000 15 H 2.490365 4.339257 1.082153 1.750505 0.000000 16 C 3.431508 2.223921 1.535856 2.147759 2.193210 17 H 4.334250 2.474046 2.199958 2.451682 2.656368 18 H 3.695454 2.705040 2.131563 3.012470 2.413959 19 C 3.014379 4.426363 3.748634 3.510243 4.638857 20 C 4.461344 2.904556 4.113340 3.879584 5.191363 21 O 4.266755 4.179195 4.524188 4.196789 5.533800 22 O 3.217841 5.585873 4.461988 4.206381 5.193156 23 O 5.612965 3.063238 5.053283 4.802674 6.133023 16 17 18 19 20 16 C 0.000000 17 H 1.081129 0.000000 18 H 1.083673 1.742093 0.000000 19 C 4.394116 5.113764 5.108576 0.000000 20 C 3.945457 4.410514 4.748256 2.298301 0.000000 21 O 4.788812 5.360523 5.583007 1.397866 1.397982 22 O 5.346883 6.094423 6.001577 1.188287 3.426527 23 O 4.613510 4.906266 5.392003 3.426533 1.188480 21 22 23 21 O 0.000000 22 O 2.273185 0.000000 23 O 2.273364 4.494134 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 -1.516616 0.771346 1.389456 2 6 0 -1.109802 1.293684 -0.026836 3 6 0 -1.071023 -1.337960 -0.054866 4 6 0 -1.708230 -0.786814 1.270903 5 1 0 -0.751455 1.009509 2.116213 6 1 0 -2.441938 1.240441 1.700671 7 1 0 -1.238546 -1.279859 2.111823 8 1 0 -2.760265 -1.044855 1.282370 9 6 0 0.221167 0.636034 -0.217119 10 6 0 0.264305 -0.679992 -0.150647 11 1 0 -1.047342 -2.416722 -0.051258 12 1 0 -1.046997 2.368054 -0.102975 13 6 0 -1.829989 -0.761599 -1.299196 14 1 0 -1.116428 -0.742111 -2.113010 15 1 0 -2.675520 -1.360325 -1.611700 16 6 0 -2.224413 0.680025 -0.945634 17 1 0 -2.468680 1.280478 -1.810868 18 1 0 -3.112403 0.635552 -0.326084 19 6 0 1.674512 -1.121772 -0.018179 20 6 0 1.600475 1.173383 -0.112887 21 8 0 2.431571 0.053341 -0.017301 22 8 0 2.160437 -2.201346 0.083904 23 8 0 2.015149 2.286983 -0.092246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886673 0.8020329 0.6130080 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.4180913821 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698662043 A.U. after 12 cycles Convg = 0.9072D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002940829 0.000945965 -0.001816266 2 6 0.001009780 0.000474579 0.000597795 3 6 0.001934162 0.000940823 0.002206668 4 6 -0.000700512 -0.000520650 -0.000602257 5 1 -0.000065989 0.000209398 -0.000388931 6 1 0.000139972 -0.000242500 -0.000235055 7 1 -0.000008602 0.000403892 -0.000484494 8 1 -0.000578463 -0.000445860 -0.000087987 9 6 -0.001733419 -0.002435226 -0.002661936 10 6 -0.004738638 -0.001970887 -0.004533386 11 1 0.000594457 -0.002257304 0.001378133 12 1 -0.001774428 0.000308486 -0.003316372 13 6 0.001211099 -0.002932775 0.002101287 14 1 0.002779864 0.004849696 0.000313422 15 1 -0.002477930 -0.000405497 -0.005335957 16 6 -0.001396816 0.000049074 -0.001700775 17 1 0.002372186 -0.004756139 0.004123349 18 1 -0.002126759 0.004591527 0.004268691 19 6 0.002054927 0.001637587 0.002961628 20 6 0.000672548 0.001694292 0.003538461 21 8 0.000229430 0.000222523 0.000444183 22 8 -0.000183868 -0.000173644 -0.000364066 23 8 -0.000153829 -0.000187362 -0.000406135 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335957 RMS 0.002145458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002796627 RMS 0.001014944 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 Eigenvalues --- 0.00492 0.00571 0.00679 0.01512 0.01519 Eigenvalues --- 0.02155 0.02334 0.02484 0.03143 0.03284 Eigenvalues --- 0.04579 0.04667 0.04724 0.04797 0.04955 Eigenvalues --- 0.04999 0.05206 0.05758 0.05838 0.06956 Eigenvalues --- 0.07761 0.07766 0.08281 0.08298 0.08995 Eigenvalues --- 0.09187 0.09372 0.09772 0.11029 0.11236 Eigenvalues --- 0.11652 0.12710 0.14425 0.15187 0.21480 Eigenvalues --- 0.22082 0.23097 0.23345 0.23922 0.24960 Eigenvalues --- 0.25588 0.26310 0.27475 0.27775 0.28734 Eigenvalues --- 0.29894 0.33797 0.35219 0.36222 0.36815 Eigenvalues --- 0.36977 0.37125 0.37382 0.37656 0.37801 Eigenvalues --- 0.37836 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59485 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00604 -0.01004 0.00024 0.00069 -0.00005 R6 R7 R8 R9 R10 1 -0.00044 -0.00257 -0.00194 -0.00288 -0.00040 R11 R12 R13 R14 R15 1 0.00486 -0.00156 0.00051 -0.00060 -0.00017 R16 R17 R18 R19 R20 1 -0.00094 -0.00056 0.00020 0.00749 -0.00007 R21 R22 R23 R24 R25 1 0.00004 0.00088 0.00001 -0.00013 0.00003 A1 A2 A3 A4 A5 1 -0.00902 -0.02757 0.03389 -0.00946 0.00919 A6 A7 A8 A9 A10 1 0.00337 -0.02267 0.00257 0.01949 0.00943 A11 A12 A13 A14 A15 1 -0.00495 -0.00484 0.04145 0.00834 -0.05231 A16 A17 A18 A19 A20 1 -0.00755 -0.00164 0.00991 -0.01312 0.02089 A21 A22 A23 A24 A25 1 -0.01800 0.04704 -0.03775 0.00205 -0.01033 A26 A27 A28 A29 A30 1 0.01032 -0.00022 0.00955 -0.00315 0.00078 A31 A32 A33 A34 A35 1 0.00734 -0.00217 -0.00767 0.00451 0.00071 A36 A37 A38 A39 A40 1 -0.00209 0.00229 -0.00397 0.00026 -0.00331 A41 A42 A43 A44 A45 1 0.00802 -0.00230 -0.00063 0.00078 -0.00014 A46 A47 A48 A49 D1 1 -0.00022 0.00028 -0.00004 0.00015 -0.10923 D2 D3 D4 D5 D6 1 -0.10723 -0.11588 -0.14234 -0.14034 -0.14898 D7 D8 D9 D10 D11 1 -0.13391 -0.13191 -0.14055 0.16997 0.23418 D12 D13 D14 D15 D16 1 0.23871 0.21466 0.27887 0.28340 0.21057 D17 D18 D19 D20 D21 1 0.27478 0.27930 -0.01552 -0.01391 -0.02161 D22 D23 D24 D25 D26 1 -0.01999 -0.02442 -0.02280 0.02011 0.02572 D27 D28 D29 D30 D31 1 0.03052 0.00231 0.00793 0.01272 0.00691 D32 D33 D34 D35 D36 1 0.01252 0.01732 -0.14176 -0.19032 -0.19785 D37 D38 D39 D40 D41 1 -0.11888 -0.16744 -0.17497 -0.13804 -0.18660 D42 D43 D44 D45 D46 1 -0.19413 0.02502 0.08814 -0.01079 0.05233 D47 D48 D49 D50 D51 1 -0.01767 0.04544 0.02750 0.03671 0.02683 D52 D53 D54 D55 D56 1 0.00164 0.01085 0.00097 0.00640 0.01562 D57 D58 D59 D60 D61 1 0.00574 0.03165 -0.01450 0.03283 -0.01331 D62 D63 D64 D65 D66 1 0.00619 0.00375 0.00940 0.00696 -0.04924 D67 D68 D69 D70 D71 1 -0.04869 0.01229 0.01283 0.00861 0.00264 D72 D73 D74 D75 D76 1 0.00311 0.00368 -0.00229 -0.00182 -0.00114 D77 D78 D79 D80 D81 1 -0.00711 -0.00663 -0.00610 -0.00659 -0.00137 D82 1 0.00080 RFO step: Lambda0=5.050816073D-03 Lambda=-9.40479788D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.02300062 RMS(Int)= 0.00048029 Iteration 2 RMS(Cart)= 0.00054297 RMS(Int)= 0.00007603 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95440 0.00196 0.00000 -0.00183 -0.00180 2.95259 R2 2.97512 -0.00111 0.00000 0.00234 0.00238 2.97751 R3 2.04437 -0.00010 0.00000 -0.00007 -0.00007 2.04431 R4 2.04678 -0.00015 0.00000 -0.00023 -0.00023 2.04655 R5 2.82840 0.00015 0.00000 -0.00037 -0.00037 2.82804 R6 2.03881 0.00000 0.00000 0.00016 0.00016 2.03898 R7 2.96580 0.00021 0.00000 0.00042 0.00039 2.96619 R8 2.96841 0.00141 0.00000 0.00021 0.00021 2.96862 R9 2.81892 0.00008 0.00000 0.00083 0.00082 2.81974 R10 2.03907 0.00004 0.00000 0.00015 0.00015 2.03921 R11 2.96186 0.00056 0.00000 -0.00192 -0.00192 2.95994 R12 2.04479 0.00002 0.00000 0.00046 0.00046 2.04525 R13 2.04710 -0.00037 0.00000 -0.00015 -0.00015 2.04695 R14 2.49143 0.00016 0.00000 0.00006 0.00004 2.49147 R15 2.80425 -0.00002 0.00000 0.00003 0.00003 2.80428 R16 2.80381 -0.00008 0.00000 0.00028 0.00028 2.80409 R17 2.04566 -0.00001 0.00000 0.00018 0.00018 2.04584 R18 2.04497 0.00001 0.00000 -0.00001 -0.00001 2.04496 R19 2.90235 0.00084 0.00000 -0.00136 -0.00138 2.90097 R20 2.04304 0.00003 0.00000 0.00005 0.00005 2.04308 R21 2.04784 -0.00058 0.00000 0.00000 0.00000 2.04784 R22 2.64158 0.00000 0.00000 -0.00025 -0.00024 2.64134 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64180 0.00003 0.00000 0.00008 0.00008 2.64189 R25 2.24590 -0.00001 0.00000 -0.00002 -0.00002 2.24588 A1 1.86933 0.00035 0.00000 0.00349 0.00305 1.87238 A2 1.92941 -0.00013 0.00000 0.00786 0.00795 1.93736 A3 1.91548 0.00030 0.00000 -0.01027 -0.01013 1.90535 A4 1.93323 -0.00040 0.00000 0.00261 0.00268 1.93591 A5 1.92442 -0.00003 0.00000 -0.00265 -0.00254 1.92188 A6 1.89217 -0.00008 0.00000 -0.00116 -0.00120 1.89097 A7 1.77191 0.00041 0.00000 0.00803 0.00795 1.77986 A8 1.99520 -0.00018 0.00000 -0.00159 -0.00146 1.99374 A9 1.78739 0.00083 0.00000 -0.00484 -0.00495 1.78244 A10 1.95715 0.00018 0.00000 -0.00245 -0.00246 1.95469 A11 1.96634 -0.00087 0.00000 0.00021 0.00030 1.96664 A12 1.97077 -0.00027 0.00000 0.00107 0.00105 1.97182 A13 1.83647 0.00033 0.00000 -0.01145 -0.01156 1.82491 A14 1.93570 0.00003 0.00000 -0.00215 -0.00205 1.93365 A15 1.92261 0.00031 0.00000 0.01491 0.01482 1.93743 A16 2.00594 -0.00007 0.00000 0.00165 0.00161 2.00755 A17 1.79291 -0.00070 0.00000 0.00070 0.00082 1.79374 A18 1.96159 0.00009 0.00000 -0.00311 -0.00314 1.95845 A19 1.94061 0.00005 0.00000 0.00376 0.00325 1.94385 A20 1.91730 0.00003 0.00000 -0.00614 -0.00604 1.91127 A21 1.93174 -0.00035 0.00000 0.00525 0.00529 1.93702 A22 1.89648 0.00036 0.00000 -0.01363 -0.01349 1.88300 A23 1.89580 0.00011 0.00000 0.01112 0.01119 1.90699 A24 1.88051 -0.00019 0.00000 -0.00068 -0.00069 1.87982 A25 2.05024 -0.00008 0.00000 0.00274 0.00266 2.05290 A26 2.28963 0.00042 0.00000 -0.00174 -0.00169 2.28794 A27 1.90445 -0.00003 0.00000 0.00016 0.00018 1.90463 A28 1.99790 0.00036 0.00000 -0.00219 -0.00229 1.99561 A29 2.36564 -0.00027 0.00000 0.00074 0.00077 2.36641 A30 1.91008 0.00002 0.00000 -0.00024 -0.00025 1.90983 A31 1.85904 0.00010 0.00000 -0.00156 -0.00155 1.85749 A32 1.98686 -0.00034 0.00000 -0.00051 -0.00044 1.98642 A33 1.86164 0.00046 0.00000 0.00341 0.00328 1.86492 A34 1.88378 0.00004 0.00000 -0.00121 -0.00123 1.88254 A35 1.90228 0.00019 0.00000 0.00019 0.00028 1.90256 A36 1.96617 -0.00040 0.00000 -0.00036 -0.00037 1.96579 A37 1.89589 0.00014 0.00000 0.00015 0.00013 1.89602 A38 1.99525 -0.00023 0.00000 0.00018 0.00021 1.99546 A39 1.83724 0.00020 0.00000 0.00039 0.00038 1.83762 A40 1.97698 -0.00011 0.00000 -0.00017 -0.00012 1.97686 A41 1.87919 0.00017 0.00000 -0.00165 -0.00169 1.87750 A42 1.87046 -0.00013 0.00000 0.00101 0.00101 1.87147 A43 1.83848 -0.00002 0.00000 0.00016 0.00016 1.83864 A44 2.30077 0.00002 0.00000 -0.00021 -0.00021 2.30057 A45 2.14387 0.00000 0.00000 0.00005 0.00005 2.14392 A46 1.84135 -0.00003 0.00000 -0.00002 -0.00003 1.84132 A47 2.29805 0.00004 0.00000 0.00001 0.00001 2.29807 A48 2.14372 -0.00001 0.00000 0.00001 0.00001 2.14373 A49 1.92997 0.00006 0.00000 0.00000 0.00000 1.92997 D1 -1.13543 0.00069 0.00000 0.03415 0.03415 -1.10128 D2 3.03697 0.00031 0.00000 0.03270 0.03270 3.06968 D3 0.89935 0.00017 0.00000 0.03554 0.03554 0.93488 D4 0.97230 0.00035 0.00000 0.04405 0.04403 1.01633 D5 -1.13848 -0.00004 0.00000 0.04261 0.04259 -1.09590 D6 3.00708 -0.00017 0.00000 0.04544 0.04542 3.05250 D7 3.05861 0.00036 0.00000 0.04102 0.04105 3.09965 D8 0.94782 -0.00003 0.00000 0.03958 0.03960 0.98742 D9 -1.18980 -0.00016 0.00000 0.04241 0.04243 -1.14737 D10 0.26852 -0.00062 0.00000 -0.05224 -0.05226 0.21626 D11 2.36848 -0.00012 0.00000 -0.07092 -0.07096 2.29752 D12 -1.84022 -0.00056 0.00000 -0.07237 -0.07236 -1.91258 D13 -1.83678 -0.00045 0.00000 -0.06550 -0.06548 -1.90226 D14 0.26318 0.00005 0.00000 -0.08418 -0.08418 0.17900 D15 2.33766 -0.00039 0.00000 -0.08564 -0.08558 2.25208 D16 2.35193 -0.00007 0.00000 -0.06401 -0.06405 2.28787 D17 -1.83130 0.00043 0.00000 -0.08270 -0.08276 -1.91405 D18 0.24319 -0.00001 0.00000 -0.08415 -0.08415 0.15903 D19 1.00942 -0.00041 0.00000 0.00382 0.00368 1.01310 D20 -1.80018 -0.00168 0.00000 -0.00120 -0.00130 -1.80148 D21 -3.13653 -0.00029 0.00000 0.00562 0.00556 -3.13097 D22 0.33705 -0.00156 0.00000 0.00060 0.00059 0.33764 D23 -0.89007 -0.00126 0.00000 0.00517 0.00516 -0.88491 D24 2.58351 -0.00253 0.00000 0.00015 0.00019 2.58370 D25 -1.45505 0.00187 0.00000 -0.00164 -0.00150 -1.45655 D26 2.60144 0.00208 0.00000 -0.00168 -0.00160 2.59984 D27 0.55362 0.00223 0.00000 -0.00327 -0.00319 0.55042 D28 0.43466 0.00244 0.00000 0.00515 0.00517 0.43983 D29 -1.79204 0.00265 0.00000 0.00511 0.00507 -1.78697 D30 2.44333 0.00280 0.00000 0.00352 0.00347 2.44680 D31 2.67402 0.00169 0.00000 0.00286 0.00293 2.67695 D32 0.44733 0.00190 0.00000 0.00282 0.00282 0.45015 D33 -1.60050 0.00205 0.00000 0.00123 0.00123 -1.59927 D34 0.78637 -0.00013 0.00000 0.04226 0.04222 0.82858 D35 -1.32586 -0.00043 0.00000 0.05646 0.05643 -1.26943 D36 2.91612 -0.00046 0.00000 0.05864 0.05860 2.97472 D37 2.96563 0.00002 0.00000 0.03549 0.03550 3.00113 D38 0.85340 -0.00028 0.00000 0.04969 0.04971 0.90312 D39 -1.18781 -0.00031 0.00000 0.05188 0.05189 -1.13592 D40 -1.13463 0.00038 0.00000 0.04075 0.04078 -1.09385 D41 3.03633 0.00008 0.00000 0.05495 0.05500 3.09132 D42 0.99512 0.00005 0.00000 0.05714 0.05717 1.05229 D43 -1.05952 0.00053 0.00000 -0.00630 -0.00613 -1.06566 D44 1.91377 0.00154 0.00000 -0.02112 -0.02101 1.89277 D45 3.08915 0.00029 0.00000 0.00367 0.00374 3.09289 D46 -0.22075 0.00130 0.00000 -0.01115 -0.01113 -0.23188 D47 0.95309 0.00071 0.00000 0.00611 0.00615 0.95924 D48 -2.35680 0.00172 0.00000 -0.00872 -0.00872 -2.36553 D49 2.65993 0.00153 0.00000 -0.00230 -0.00239 2.65754 D50 -1.54940 0.00145 0.00000 -0.00514 -0.00521 -1.55460 D51 0.63009 0.00105 0.00000 -0.00340 -0.00353 0.62656 D52 0.71051 0.00138 0.00000 0.00455 0.00455 0.71507 D53 2.78437 0.00130 0.00000 0.00171 0.00174 2.78611 D54 -1.31932 0.00090 0.00000 0.00345 0.00341 -1.31591 D55 -1.45520 0.00187 0.00000 0.00381 0.00380 -1.45141 D56 0.61866 0.00179 0.00000 0.00097 0.00098 0.61964 D57 2.79815 0.00139 0.00000 0.00271 0.00266 2.80080 D58 0.12286 -0.00045 0.00000 -0.01037 -0.01035 0.11251 D59 -2.89399 -0.00116 0.00000 0.00047 0.00050 -2.89350 D60 3.00185 0.00064 0.00000 -0.00688 -0.00688 2.99497 D61 -0.01500 -0.00007 0.00000 0.00396 0.00397 -0.01104 D62 2.85690 0.00117 0.00000 0.00207 0.00200 2.85890 D63 -0.27244 0.00106 0.00000 0.00255 0.00251 -0.26993 D64 0.02635 0.00000 0.00000 -0.00306 -0.00306 0.02330 D65 -3.10298 -0.00011 0.00000 -0.00257 -0.00255 -3.10553 D66 -2.98109 -0.00088 0.00000 0.01105 0.01110 -2.96999 D67 0.14890 -0.00091 0.00000 0.01106 0.01110 0.16000 D68 -0.00189 0.00012 0.00000 -0.00340 -0.00341 -0.00530 D69 3.12810 0.00009 0.00000 -0.00338 -0.00340 3.12470 D70 0.58574 -0.00196 0.00000 -0.00844 -0.00849 0.57725 D71 2.82279 -0.00223 0.00000 -0.00821 -0.00820 2.81459 D72 -1.39547 -0.00234 0.00000 -0.00814 -0.00814 -1.40360 D73 -1.41503 -0.00240 0.00000 -0.00847 -0.00851 -1.42354 D74 0.82202 -0.00268 0.00000 -0.00824 -0.00822 0.81380 D75 2.88695 -0.00279 0.00000 -0.00817 -0.00816 2.87880 D76 2.77781 -0.00232 0.00000 -0.00685 -0.00691 2.77090 D77 -1.26832 -0.00260 0.00000 -0.00661 -0.00663 -1.27495 D78 0.79661 -0.00271 0.00000 -0.00655 -0.00656 0.79005 D79 0.01920 -0.00012 0.00000 0.00138 0.00140 0.02060 D80 -3.11210 -0.00009 0.00000 0.00137 0.00140 -3.11070 D81 -0.02767 0.00008 0.00000 0.00084 0.00083 -0.02684 D82 3.10303 0.00018 0.00000 0.00041 0.00038 3.10341 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.122933 0.001800 NO RMS Displacement 0.022986 0.001200 NO Predicted change in Energy= 1.133068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035792 -0.163855 0.143016 2 6 0 0.050285 0.059089 1.687076 3 6 0 2.490772 0.078129 0.702103 4 6 0 1.413586 0.039141 -0.440684 5 1 0 -0.409258 -1.153054 -0.085679 6 1 0 -0.714614 0.563929 -0.284059 7 1 0 1.656838 -0.784896 -1.098834 8 1 0 1.474034 0.952386 -1.020038 9 6 0 0.963190 -1.048610 2.110413 10 6 0 2.163308 -1.093318 1.566375 11 1 0 3.487679 0.076110 0.289016 12 1 0 -0.900873 0.015128 2.194585 13 6 0 2.249278 1.293565 1.660118 14 1 0 2.647250 1.006524 2.625143 15 1 0 2.751659 2.200596 1.350366 16 6 0 0.729122 1.471360 1.778979 17 1 0 0.433266 2.052539 2.641296 18 1 0 0.392709 2.007856 0.899579 19 6 0 2.778147 -2.416724 1.835470 20 6 0 0.680367 -2.346696 2.771566 21 8 0 1.830227 -3.119565 2.584560 22 8 0 3.825799 -2.881939 1.522384 23 8 0 -0.279095 -2.747940 3.346805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562446 0.000000 3 C 2.598973 2.631827 0.000000 4 C 1.575629 2.527123 1.570928 0.000000 5 H 1.081801 2.196163 3.247551 2.206834 0.000000 6 H 1.082988 2.173778 3.388661 2.197537 1.755172 7 H 2.189264 3.324849 2.164170 1.082298 2.330403 8 H 2.208678 3.186457 2.182625 1.083199 2.975347 9 C 2.377268 1.496532 2.363553 2.809653 2.591783 10 C 2.779549 2.409872 1.492142 2.423394 3.057932 11 H 3.534649 3.710868 1.079105 2.199021 4.103335 12 H 2.233682 1.078980 3.706039 3.507412 2.608819 13 C 3.105997 2.521949 1.566332 2.585601 4.012675 14 H 3.837897 2.919217 2.141141 3.443407 4.621101 15 H 3.849442 3.463646 2.234540 3.109693 4.827068 16 C 2.436267 1.569642 2.490816 2.728855 3.414734 17 H 3.372510 2.243001 3.448492 3.809647 4.292094 18 H 2.339301 2.129577 2.857397 2.591203 3.406646 19 C 3.982220 3.686856 2.755249 3.615824 3.930296 20 C 3.490982 2.713103 3.666064 4.067970 3.282668 21 O 4.263729 3.752002 3.768980 4.393531 4.001579 22 O 4.919605 4.788661 3.349203 4.266746 4.848775 23 O 4.123221 3.277591 4.759546 4.997806 3.787155 6 7 8 9 10 6 H 0.000000 7 H 2.847274 0.000000 8 H 2.341526 1.748649 0.000000 9 C 3.338982 3.293927 3.750288 0.000000 10 C 3.801712 2.730380 3.368907 1.318430 0.000000 11 H 4.269151 2.453454 2.556609 3.309913 2.180176 12 H 2.545496 4.246001 4.105171 2.147872 3.318509 13 C 3.618957 3.504682 2.810808 2.709717 2.390270 14 H 4.467827 4.249483 3.829714 2.706396 2.400943 15 H 4.167142 4.013773 2.968025 3.785977 3.353011 16 C 2.676552 3.772685 2.942570 2.552427 2.946128 17 H 3.477254 4.851468 3.962184 3.190577 3.747656 18 H 2.170735 3.659391 2.442992 3.336698 3.632757 19 C 5.057280 3.539822 4.604948 2.289410 1.483861 20 C 4.444610 4.286340 5.088232 1.483962 2.285292 21 O 5.317266 4.364417 5.449843 2.294652 2.292012 22 O 5.979347 3.996594 5.166890 3.449841 2.442329 23 O 4.933693 5.231165 5.986250 2.441242 3.445728 11 12 13 14 15 11 H 0.000000 12 H 4.784798 0.000000 13 C 2.212635 3.441439 0.000000 14 H 2.651316 3.709099 1.082611 0.000000 15 H 2.486288 4.339350 1.082145 1.749789 0.000000 16 C 3.431668 2.224910 1.535126 2.147389 2.192292 17 H 4.332313 2.475989 2.199240 2.448700 2.657700 18 H 3.699090 2.705801 2.129667 3.010513 2.409357 19 C 3.018142 4.424710 3.751892 3.515586 4.642809 20 C 4.462516 2.900248 4.116831 3.890264 5.194990 21 O 4.269545 4.175798 4.528345 4.206398 5.538627 22 O 3.222666 5.584467 4.465335 4.210131 5.197646 23 O 5.613726 3.057575 5.056812 4.814592 6.136713 16 17 18 19 20 16 C 0.000000 17 H 1.081153 0.000000 18 H 1.083673 1.742763 0.000000 19 C 4.395327 5.110983 5.113035 0.000000 20 C 3.945271 4.408095 4.748601 2.298230 0.000000 21 O 4.789362 5.357741 5.585345 1.397739 1.398026 22 O 5.348501 6.091824 6.007004 1.188285 3.426468 23 O 4.612709 4.904060 5.390532 3.426451 1.188471 21 22 23 21 O 0.000000 22 O 2.273101 0.000000 23 O 2.273403 4.494065 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 -1.532911 0.772902 1.384145 2 6 0 -1.114852 1.289971 -0.029752 3 6 0 -1.067897 -1.341325 -0.054071 4 6 0 -1.677422 -0.793010 1.285946 5 1 0 -0.798783 1.047045 2.129929 6 1 0 -2.481080 1.217902 1.659490 7 1 0 -1.146599 -1.257142 2.107029 8 1 0 -2.716357 -1.091726 1.354521 9 6 0 0.217578 0.635268 -0.218430 10 6 0 0.266122 -0.680849 -0.157277 11 1 0 -1.044076 -2.420163 -0.050819 12 1 0 -1.051892 2.364292 -0.107644 13 6 0 -1.834248 -0.769733 -1.294790 14 1 0 -1.125080 -0.755316 -2.112664 15 1 0 -2.680935 -1.370483 -1.600172 16 6 0 -2.227833 0.673174 -0.948780 17 1 0 -2.469518 1.269878 -1.817356 18 1 0 -3.117213 0.630545 -0.331097 19 6 0 1.678005 -1.116852 -0.021885 20 6 0 1.594667 1.178064 -0.112870 21 8 0 2.430219 0.061211 -0.018166 22 8 0 2.168006 -2.194565 0.080358 23 8 0 2.004809 2.293293 -0.090271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867800 0.8024793 0.6133148 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3104877494 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698647816 A.U. after 12 cycles Convg = 0.8093D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002885549 0.001257947 -0.001834551 2 6 0.000947297 0.000619817 0.000616045 3 6 0.001984269 0.000698324 0.002367936 4 6 -0.000628668 -0.000878700 -0.000666819 5 1 0.000482466 -0.000114651 0.000154169 6 1 -0.000233570 -0.000804960 -0.000639478 7 1 -0.000001603 0.000933493 -0.001199477 8 1 -0.000681202 0.000090600 0.000731989 9 6 -0.001817871 -0.002496885 -0.002589814 10 6 -0.005137197 -0.001983897 -0.004718078 11 1 0.000599773 -0.002604565 0.001359873 12 1 -0.001809540 0.000608621 -0.003344617 13 6 0.001428448 -0.002694522 0.001898035 14 1 0.002734590 0.004795015 0.000284014 15 1 -0.002501586 -0.000399369 -0.005282256 16 6 -0.001219817 -0.000040743 -0.001694330 17 1 0.002390411 -0.004711370 0.004028927 18 1 -0.002133169 0.004498826 0.004238907 19 6 0.002156414 0.001696713 0.003084977 20 6 0.000667851 0.001670225 0.003535727 21 8 0.000230590 0.000224806 0.000459141 22 8 -0.000190082 -0.000179221 -0.000382333 23 8 -0.000153354 -0.000185502 -0.000407986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282256 RMS 0.002175317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002751112 RMS 0.001008241 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 Eigenvalues --- 0.00491 0.00546 0.00666 0.01512 0.01519 Eigenvalues --- 0.02151 0.02331 0.02483 0.03143 0.03280 Eigenvalues --- 0.04577 0.04667 0.04725 0.04798 0.04946 Eigenvalues --- 0.04999 0.05204 0.05756 0.05838 0.06956 Eigenvalues --- 0.07763 0.07767 0.08281 0.08298 0.08998 Eigenvalues --- 0.09193 0.09371 0.09774 0.11022 0.11237 Eigenvalues --- 0.11654 0.12715 0.14413 0.15175 0.21460 Eigenvalues --- 0.22090 0.23098 0.23367 0.23934 0.25054 Eigenvalues --- 0.25590 0.26325 0.27492 0.27810 0.28803 Eigenvalues --- 0.29899 0.33802 0.35223 0.36215 0.36813 Eigenvalues --- 0.36977 0.37125 0.37382 0.37657 0.37801 Eigenvalues --- 0.37837 0.38057 0.38087 0.38309 0.38529 Eigenvalues --- 0.59519 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00553 -0.01056 0.00024 0.00070 -0.00034 R6 R7 R8 R9 R10 1 -0.00041 -0.00303 -0.00258 -0.00292 -0.00035 R11 R12 R13 R14 R15 1 0.00447 -0.00157 0.00053 -0.00056 -0.00018 R16 R17 R18 R19 R20 1 -0.00097 -0.00054 0.00025 0.00849 -0.00005 R21 R22 R23 R24 R25 1 0.00008 0.00091 0.00001 -0.00010 0.00002 A1 A2 A3 A4 A5 1 -0.00558 -0.02842 0.03281 -0.01003 0.00852 A6 A7 A8 A9 A10 1 0.00355 -0.02084 0.00109 0.02068 0.00985 A11 A12 A13 A14 A15 1 -0.00671 -0.00490 0.04307 0.00779 -0.05229 A16 A17 A18 A19 A20 1 -0.00781 -0.00209 0.00986 -0.00986 0.02029 A21 A22 A23 A24 A25 1 -0.01828 0.04641 -0.03844 0.00215 -0.01012 A26 A27 A28 A29 A30 1 0.01142 -0.00019 0.01077 -0.00316 0.00084 A31 A32 A33 A34 A35 1 0.00783 -0.00342 -0.00640 0.00477 0.00055 A36 A37 A38 A39 A40 1 -0.00260 0.00361 -0.00505 0.00083 -0.00487 A41 A42 A43 A44 A45 1 0.00898 -0.00224 -0.00068 0.00083 -0.00014 A46 A47 A48 A49 D1 1 -0.00026 0.00034 -0.00005 0.00023 -0.10747 D2 D3 D4 D5 D6 1 -0.10637 -0.11480 -0.14033 -0.13923 -0.14766 D7 D8 D9 D10 D11 1 -0.13255 -0.13146 -0.13988 0.16837 0.23301 D12 D13 D14 D15 D16 1 0.23725 0.21277 0.27740 0.28165 0.20923 D17 D18 D19 D20 D21 1 0.27386 0.27811 -0.01521 -0.01922 -0.02170 D22 D23 D24 D25 D26 1 -0.02572 -0.02570 -0.02972 0.02270 0.03015 D27 D28 D29 D30 D31 1 0.03510 0.00700 0.01445 0.01940 0.01062 D32 D33 D34 D35 D36 1 0.01807 0.02302 -0.14130 -0.19008 -0.19770 D37 D38 D39 D40 D41 1 -0.11878 -0.16756 -0.17518 -0.13878 -0.18757 D42 D43 D44 D45 D46 1 -0.19518 0.02509 0.09327 -0.01059 0.05758 D47 D48 D49 D50 D51 1 -0.01697 0.05121 0.03356 0.04268 0.03221 D52 D53 D54 D55 D56 1 0.00602 0.01514 0.00467 0.01141 0.02053 D57 D58 D59 D60 D61 1 0.01006 0.03053 -0.01920 0.03632 -0.01340 D62 D63 D64 D65 D66 1 0.01122 0.00842 0.00913 0.00634 -0.05389 D67 D68 D69 D70 D71 1 -0.05311 0.01272 0.01350 0.00373 -0.00380 D72 D73 D74 D75 D76 1 -0.00354 -0.00235 -0.00989 -0.00963 -0.00705 D77 D78 D79 D80 D81 1 -0.01459 -0.01433 -0.00671 -0.00741 -0.00081 D82 1 0.00167 RFO step: Lambda0=6.095559409D-03 Lambda=-9.22357767D-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)= 0.02341955 RMS(Int)= 0.00046094 Iteration 2 RMS(Cart)= 0.00052310 RMS(Int)= 0.00007547 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95259 0.00188 0.00000 -0.00168 -0.00166 2.95093 R2 2.97751 -0.00108 0.00000 0.00140 0.00144 2.97894 R3 2.04431 -0.00009 0.00000 -0.00005 -0.00005 2.04425 R4 2.04655 -0.00014 0.00000 -0.00026 -0.00026 2.04629 R5 2.82804 0.00014 0.00000 -0.00082 -0.00082 2.82721 R6 2.03898 0.00000 0.00000 0.00020 0.00020 2.03917 R7 2.96619 0.00020 0.00000 -0.00015 -0.00018 2.96602 R8 2.96862 0.00134 0.00000 -0.00038 -0.00037 2.96826 R9 2.81974 0.00007 0.00000 0.00075 0.00074 2.82048 R10 2.03921 0.00004 0.00000 0.00018 0.00018 2.03940 R11 2.95994 0.00053 0.00000 -0.00253 -0.00253 2.95741 R12 2.04525 0.00002 0.00000 0.00044 0.00044 2.04569 R13 2.04695 -0.00035 0.00000 -0.00016 -0.00016 2.04679 R14 2.49147 0.00014 0.00000 -0.00016 -0.00017 2.49130 R15 2.80428 -0.00002 0.00000 0.00000 0.00000 2.80428 R16 2.80409 -0.00008 0.00000 0.00026 0.00025 2.80434 R17 2.04584 -0.00001 0.00000 0.00019 0.00019 2.04603 R18 2.04496 0.00002 0.00000 0.00006 0.00006 2.04502 R19 2.90097 0.00082 0.00000 0.00002 0.00000 2.90096 R20 2.04308 0.00003 0.00000 0.00008 0.00008 2.04317 R21 2.04784 -0.00055 0.00000 -0.00001 -0.00001 2.04784 R22 2.64134 0.00000 0.00000 -0.00018 -0.00017 2.64117 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64189 0.00003 0.00000 0.00014 0.00015 2.64204 R25 2.24588 -0.00001 0.00000 -0.00003 -0.00003 2.24585 A1 1.87238 0.00032 0.00000 0.00361 0.00316 1.87554 A2 1.93736 -0.00016 0.00000 0.00720 0.00730 1.94466 A3 1.90535 0.00033 0.00000 -0.00975 -0.00961 1.89574 A4 1.93591 -0.00040 0.00000 0.00230 0.00238 1.93829 A5 1.92188 0.00000 0.00000 -0.00215 -0.00203 1.91985 A6 1.89097 -0.00008 0.00000 -0.00144 -0.00149 1.88949 A7 1.77986 0.00035 0.00000 0.00932 0.00923 1.78908 A8 1.99374 -0.00017 0.00000 -0.00238 -0.00226 1.99148 A9 1.78244 0.00084 0.00000 -0.00354 -0.00365 1.77880 A10 1.95469 0.00019 0.00000 -0.00186 -0.00186 1.95283 A11 1.96664 -0.00085 0.00000 -0.00140 -0.00133 1.96531 A12 1.97182 -0.00027 0.00000 0.00046 0.00045 1.97227 A13 1.82491 0.00039 0.00000 -0.00996 -0.01006 1.81485 A14 1.93365 0.00005 0.00000 -0.00145 -0.00136 1.93230 A15 1.93743 0.00020 0.00000 0.01337 0.01328 1.95071 A16 2.00755 -0.00008 0.00000 0.00066 0.00063 2.00818 A17 1.79374 -0.00067 0.00000 0.00114 0.00124 1.79498 A18 1.95845 0.00010 0.00000 -0.00328 -0.00330 1.95515 A19 1.94385 0.00003 0.00000 0.00241 0.00191 1.94576 A20 1.91127 0.00006 0.00000 -0.00558 -0.00550 1.90577 A21 1.93702 -0.00036 0.00000 0.00500 0.00506 1.94208 A22 1.88300 0.00041 0.00000 -0.01231 -0.01218 1.87081 A23 1.90699 0.00006 0.00000 0.01072 0.01081 1.91780 A24 1.87982 -0.00018 0.00000 -0.00084 -0.00086 1.87896 A25 2.05290 -0.00010 0.00000 0.00203 0.00193 2.05483 A26 2.28794 0.00043 0.00000 0.00016 0.00021 2.28815 A27 1.90463 -0.00003 0.00000 0.00031 0.00031 1.90494 A28 1.99561 0.00037 0.00000 -0.00141 -0.00150 1.99411 A29 2.36641 -0.00026 0.00000 0.00048 0.00053 2.36693 A30 1.90983 0.00002 0.00000 -0.00023 -0.00023 1.90960 A31 1.85749 0.00011 0.00000 -0.00069 -0.00067 1.85681 A32 1.98642 -0.00033 0.00000 -0.00187 -0.00180 1.98462 A33 1.86492 0.00043 0.00000 0.00453 0.00437 1.86930 A34 1.88254 0.00004 0.00000 -0.00108 -0.00111 1.88144 A35 1.90256 0.00019 0.00000 0.00090 0.00098 1.90354 A36 1.96579 -0.00039 0.00000 -0.00166 -0.00165 1.96414 A37 1.89602 0.00014 0.00000 0.00121 0.00115 1.89717 A38 1.99546 -0.00023 0.00000 -0.00111 -0.00107 1.99438 A39 1.83762 0.00020 0.00000 0.00115 0.00114 1.83876 A40 1.97686 -0.00012 0.00000 -0.00175 -0.00169 1.97516 A41 1.87750 0.00018 0.00000 -0.00044 -0.00047 1.87703 A42 1.87147 -0.00013 0.00000 0.00117 0.00117 1.87264 A43 1.83864 -0.00003 0.00000 0.00009 0.00008 1.83872 A44 2.30057 0.00003 0.00000 -0.00016 -0.00015 2.30041 A45 2.14392 0.00000 0.00000 0.00007 0.00007 2.14400 A46 1.84132 -0.00003 0.00000 -0.00017 -0.00017 1.84114 A47 2.29807 0.00004 0.00000 0.00013 0.00014 2.29821 A48 2.14373 -0.00001 0.00000 0.00003 0.00003 2.14377 A49 1.92997 0.00006 0.00000 0.00005 0.00006 1.93002 D1 -1.10128 0.00052 0.00000 0.03524 0.03524 -1.06604 D2 3.06968 0.00015 0.00000 0.03264 0.03265 3.10232 D3 0.93488 0.00001 0.00000 0.03574 0.03574 0.97062 D4 1.01633 0.00013 0.00000 0.04467 0.04465 1.06098 D5 -1.09590 -0.00024 0.00000 0.04207 0.04205 -1.05385 D6 3.05250 -0.00038 0.00000 0.04516 0.04514 3.09764 D7 3.09965 0.00015 0.00000 0.04111 0.04114 3.14080 D8 0.98742 -0.00022 0.00000 0.03852 0.03855 1.02597 D9 -1.14737 -0.00036 0.00000 0.04161 0.04164 -1.10573 D10 0.21626 -0.00035 0.00000 -0.05271 -0.05273 0.16353 D11 2.29752 0.00022 0.00000 -0.07011 -0.07015 2.22736 D12 -1.91258 -0.00019 0.00000 -0.07161 -0.07160 -1.98418 D13 -1.90226 -0.00012 0.00000 -0.06521 -0.06518 -1.96745 D14 0.17900 0.00046 0.00000 -0.08261 -0.08261 0.09638 D15 2.25208 0.00005 0.00000 -0.08411 -0.08405 2.16803 D16 2.28787 0.00024 0.00000 -0.06349 -0.06353 2.22434 D17 -1.91405 0.00081 0.00000 -0.08089 -0.08096 -1.99501 D18 0.15903 0.00040 0.00000 -0.08239 -0.08240 0.07663 D19 1.01310 -0.00043 0.00000 0.00231 0.00216 1.01526 D20 -1.80148 -0.00167 0.00000 -0.00838 -0.00848 -1.80996 D21 -3.13097 -0.00031 0.00000 0.00425 0.00420 -3.12677 D22 0.33764 -0.00156 0.00000 -0.00644 -0.00645 0.33119 D23 -0.88491 -0.00125 0.00000 0.00209 0.00209 -0.88282 D24 2.58370 -0.00250 0.00000 -0.00860 -0.00856 2.57514 D25 -1.45655 0.00186 0.00000 0.00476 0.00490 -1.45165 D26 2.59984 0.00208 0.00000 0.00696 0.00705 2.60689 D27 0.55042 0.00223 0.00000 0.00538 0.00546 0.55588 D28 0.43983 0.00238 0.00000 0.01309 0.01310 0.45292 D29 -1.78697 0.00260 0.00000 0.01529 0.01525 -1.77172 D30 2.44680 0.00275 0.00000 0.01371 0.01366 2.46045 D31 2.67695 0.00167 0.00000 0.00969 0.00975 2.68670 D32 0.45015 0.00189 0.00000 0.01189 0.01190 0.46205 D33 -1.59927 0.00204 0.00000 0.01031 0.01031 -1.58896 D34 0.82858 -0.00033 0.00000 0.04076 0.04072 0.86930 D35 -1.26943 -0.00069 0.00000 0.05407 0.05404 -1.21538 D36 2.97472 -0.00073 0.00000 0.05613 0.05609 3.03081 D37 3.00113 -0.00015 0.00000 0.03436 0.03436 3.03549 D38 0.90312 -0.00051 0.00000 0.04767 0.04768 0.95080 D39 -1.13592 -0.00056 0.00000 0.04973 0.04973 -1.08619 D40 -1.09385 0.00016 0.00000 0.03889 0.03892 -1.05493 D41 3.09132 -0.00020 0.00000 0.05220 0.05225 -3.13961 D42 1.05229 -0.00025 0.00000 0.05427 0.05429 1.10658 D43 -1.06566 0.00056 0.00000 -0.00411 -0.00396 -1.06961 D44 1.89277 0.00165 0.00000 -0.01356 -0.01345 1.87932 D45 3.09289 0.00027 0.00000 0.00439 0.00445 3.09733 D46 -0.23188 0.00136 0.00000 -0.00506 -0.00504 -0.23692 D47 0.95924 0.00066 0.00000 0.00728 0.00732 0.96655 D48 -2.36553 0.00175 0.00000 -0.00216 -0.00217 -2.36770 D49 2.65754 0.00156 0.00000 0.00570 0.00561 2.66314 D50 -1.55460 0.00150 0.00000 0.00282 0.00276 -1.55184 D51 0.62656 0.00108 0.00000 0.00282 0.00270 0.62926 D52 0.71507 0.00136 0.00000 0.01124 0.01124 0.72631 D53 2.78611 0.00130 0.00000 0.00836 0.00840 2.79451 D54 -1.31591 0.00089 0.00000 0.00836 0.00834 -1.30757 D55 -1.45141 0.00184 0.00000 0.01151 0.01149 -1.43992 D56 0.61964 0.00178 0.00000 0.00863 0.00865 0.62828 D57 2.80080 0.00137 0.00000 0.00863 0.00859 2.80939 D58 0.11251 -0.00039 0.00000 -0.01139 -0.01138 0.10113 D59 -2.89350 -0.00116 0.00000 -0.00451 -0.00449 -2.89798 D60 2.99497 0.00068 0.00000 -0.00303 -0.00304 2.99193 D61 -0.01104 -0.00008 0.00000 0.00385 0.00386 -0.00718 D62 2.85890 0.00115 0.00000 0.00696 0.00690 2.86580 D63 -0.26993 0.00105 0.00000 0.00716 0.00711 -0.26282 D64 0.02330 0.00001 0.00000 -0.00329 -0.00329 0.02001 D65 -3.10553 -0.00010 0.00000 -0.00310 -0.00308 -3.10861 D66 -2.96999 -0.00095 0.00000 0.00623 0.00627 -2.96373 D67 0.16000 -0.00097 0.00000 0.00644 0.00647 0.16647 D68 -0.00530 0.00013 0.00000 -0.00299 -0.00300 -0.00830 D69 3.12470 0.00011 0.00000 -0.00278 -0.00280 3.12190 D70 0.57725 -0.00190 0.00000 -0.01636 -0.01640 0.56085 D71 2.81459 -0.00219 0.00000 -0.01820 -0.01820 2.79639 D72 -1.40360 -0.00229 0.00000 -0.01807 -0.01806 -1.42167 D73 -1.42354 -0.00235 0.00000 -0.01834 -0.01838 -1.44192 D74 0.81380 -0.00263 0.00000 -0.02018 -0.02017 0.79363 D75 2.87880 -0.00274 0.00000 -0.02005 -0.02004 2.85876 D76 2.77090 -0.00228 0.00000 -0.01655 -0.01661 2.75429 D77 -1.27495 -0.00257 0.00000 -0.01839 -0.01840 -1.29335 D78 0.79005 -0.00267 0.00000 -0.01826 -0.01827 0.77178 D79 0.02060 -0.00013 0.00000 0.00082 0.00084 0.02144 D80 -3.11070 -0.00010 0.00000 0.00064 0.00066 -3.11004 D81 -0.02684 0.00008 0.00000 0.00135 0.00133 -0.02551 D82 3.10341 0.00017 0.00000 0.00117 0.00115 3.10455 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.112436 0.001800 NO RMS Displacement 0.023393 0.001200 NO Predicted change in Energy=-1.667047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039240 -0.144787 0.139543 2 6 0 0.048716 0.055832 1.685668 3 6 0 2.489734 0.084004 0.703315 4 6 0 1.416943 0.017316 -0.442056 5 1 0 -0.452015 -1.112977 -0.110369 6 1 0 -0.689209 0.617515 -0.271554 7 1 0 1.654181 -0.844395 -1.052828 8 1 0 1.493618 0.896349 -1.070196 9 6 0 0.963453 -1.051467 2.104537 10 6 0 2.167215 -1.088807 1.568275 11 1 0 3.487476 0.088025 0.292007 12 1 0 -0.903052 0.004493 2.191554 13 6 0 2.243951 1.298940 1.658684 14 1 0 2.653768 1.018720 2.620864 15 1 0 2.736830 2.208638 1.341461 16 6 0 0.724018 1.468737 1.791269 17 1 0 0.433939 2.035757 2.664956 18 1 0 0.379523 2.017062 0.922363 19 6 0 2.785922 -2.410711 1.836625 20 6 0 0.683764 -2.351256 2.763672 21 8 0 1.837771 -3.118912 2.580184 22 8 0 3.836634 -2.871075 1.526647 23 8 0 -0.276056 -2.757248 3.334936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561565 0.000000 3 C 2.601134 2.631421 0.000000 4 C 1.576390 2.529967 1.570733 0.000000 5 H 1.081772 2.200590 3.278526 2.209204 0.000000 6 H 1.082851 2.165811 3.367594 2.196631 1.754094 7 H 2.186064 3.299589 2.155021 1.082530 2.323021 8 H 2.212936 3.223196 2.190319 1.083115 2.957050 9 C 2.385092 1.496097 2.362679 2.798765 2.629286 10 C 2.793008 2.410813 1.492535 2.414093 3.111077 11 H 3.537679 3.710579 1.079203 2.197943 4.138103 12 H 2.231413 1.079083 3.705695 3.509764 2.598273 13 C 3.099210 2.522915 1.564995 2.596076 4.026801 14 H 3.842264 2.930535 2.139531 3.451669 4.652919 15 H 3.832726 3.461070 2.232120 3.118481 4.828009 16 C 2.431918 1.569548 2.493769 2.752182 3.415337 17 H 3.369923 2.242209 3.447270 3.833265 4.289740 18 H 2.337042 2.130373 2.870137 2.633793 3.399285 19 C 3.999505 3.687671 2.756034 3.600251 3.994889 20 C 3.503897 2.712831 3.665664 4.052700 3.329180 21 O 4.280808 3.752317 3.769133 4.375724 4.062755 22 O 4.937520 4.789614 3.350300 4.251294 4.915612 23 O 4.134195 3.277039 4.758964 4.982983 3.821612 6 7 8 9 10 6 H 0.000000 7 H 2.870374 0.000000 8 H 2.341006 1.748220 0.000000 9 C 3.341048 3.238663 3.762179 0.000000 10 C 3.802061 2.682000 3.369883 1.318338 0.000000 11 H 4.247665 2.457429 2.546459 3.309743 2.181028 12 H 2.547238 4.217353 4.144689 2.146267 3.318181 13 C 3.576812 3.506282 2.858647 2.713462 2.390691 14 H 4.438755 4.238677 3.871026 2.722027 2.405483 15 H 4.107461 4.028122 3.013929 3.788857 3.353961 16 C 2.641406 3.782152 3.017929 2.550861 2.945094 17 H 3.449052 4.858620 4.046298 3.182044 3.737627 18 H 2.127524 3.703251 2.543127 3.339817 3.641356 19 C 5.068640 3.476079 4.588715 2.289262 1.483994 20 C 4.462203 4.216399 5.089336 1.483960 2.285471 21 O 5.336565 4.290212 5.437466 2.294560 2.292121 22 O 5.990580 3.940080 5.140701 3.449653 2.442370 23 O 4.956460 5.161134 5.990468 2.441302 3.445919 11 12 13 14 15 11 H 0.000000 12 H 4.784558 0.000000 13 C 2.209180 3.444296 0.000000 14 H 2.642884 3.723431 1.082712 0.000000 15 H 2.482302 4.339316 1.082179 1.749193 0.000000 16 C 3.433781 2.225218 1.535124 2.148180 2.191163 17 H 4.329969 2.477436 2.198096 2.442120 2.661735 18 H 3.711860 2.703013 2.129309 3.008951 2.401925 19 C 3.020216 4.423541 3.753254 3.520439 4.646072 20 C 4.463185 2.897388 4.120572 3.906155 5.199077 21 O 4.271033 4.173584 4.531177 4.217523 5.543062 22 O 3.225294 5.583514 4.465771 4.210343 5.200707 23 O 5.614193 3.054122 5.060921 4.832359 6.140965 16 17 18 19 20 16 C 0.000000 17 H 1.081196 0.000000 18 H 1.083668 1.743542 0.000000 19 C 4.393589 5.097944 5.121700 0.000000 20 C 3.942021 4.395229 4.750282 2.298265 0.000000 21 O 4.786372 5.343084 5.590447 1.397648 1.398105 22 O 5.347184 6.078741 6.017530 1.188283 3.426520 23 O 4.608904 4.891407 5.389279 3.426475 1.188455 21 22 23 21 O 0.000000 22 O 2.273064 0.000000 23 O 2.273481 4.494117 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 -1.555242 0.773077 1.377523 2 6 0 -1.119336 1.286688 -0.031262 3 6 0 -1.064967 -1.344091 -0.051856 4 6 0 -1.652149 -0.798366 1.298923 5 1 0 -0.856946 1.081558 2.143978 6 1 0 -2.525223 1.192600 1.613537 7 1 0 -1.067192 -1.231515 2.100221 8 1 0 -2.674405 -1.135543 1.419099 9 6 0 0.214866 0.635211 -0.215076 10 6 0 0.267770 -0.680906 -0.159830 11 1 0 -1.039782 -2.422996 -0.048867 12 1 0 -1.056437 2.361161 -0.108542 13 6 0 -1.836363 -0.778550 -1.290533 14 1 0 -1.132640 -0.775537 -2.113350 15 1 0 -2.686944 -1.379347 -1.584926 16 6 0 -2.225190 0.668799 -0.957968 17 1 0 -2.452250 1.260289 -1.834078 18 1 0 -3.122189 0.634827 -0.350865 19 6 0 1.681183 -1.112473 -0.024723 20 6 0 1.590321 1.182381 -0.110830 21 8 0 2.429520 0.067941 -0.018819 22 8 0 2.174586 -2.188803 0.075696 23 8 0 1.996974 2.298848 -0.087180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847868 0.8025976 0.6134042 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1488616754 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698833162 A.U. after 12 cycles Convg = 0.6956D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002869767 0.001620458 -0.001990461 2 6 0.000799347 0.000777758 0.000650810 3 6 0.002168467 0.000476387 0.002411814 4 6 -0.000707108 -0.001340586 -0.000672636 5 1 0.001004633 -0.000477188 0.000623490 6 1 -0.000609108 -0.001303390 -0.001066453 7 1 0.000000731 0.001343904 -0.001928679 8 1 -0.000787307 0.000624278 0.001420256 9 6 -0.001891412 -0.002516099 -0.002396737 10 6 -0.005346890 -0.001945416 -0.004745581 11 1 0.000598282 -0.002892704 0.001323130 12 1 -0.001795044 0.000897984 -0.003295536 13 6 0.001570953 -0.002359628 0.001646225 14 1 0.002603943 0.004647971 0.000221425 15 1 -0.002489516 -0.000416368 -0.005101380 16 6 -0.001024858 -0.000036063 -0.001471462 17 1 0.002370795 -0.004608270 0.003816053 18 1 -0.002074227 0.004284356 0.004280483 19 6 0.002188072 0.001735923 0.003144488 20 6 0.000660921 0.001629113 0.003457024 21 8 0.000228029 0.000225303 0.000463204 22 8 -0.000194271 -0.000183806 -0.000388548 23 8 -0.000144199 -0.000183916 -0.000400929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346890 RMS 0.002186788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002703697 RMS 0.001010708 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 73 74 75 76 77 78 Eigenvalues --- 0.00449 0.00529 0.00660 0.01512 0.01519 Eigenvalues --- 0.02152 0.02328 0.02482 0.03143 0.03277 Eigenvalues --- 0.04577 0.04666 0.04725 0.04798 0.04947 Eigenvalues --- 0.04998 0.05210 0.05756 0.05838 0.06956 Eigenvalues --- 0.07764 0.07768 0.08282 0.08298 0.09001 Eigenvalues --- 0.09198 0.09372 0.09775 0.11025 0.11239 Eigenvalues --- 0.11655 0.12718 0.14419 0.15183 0.21453 Eigenvalues --- 0.22105 0.23100 0.23414 0.23949 0.25130 Eigenvalues --- 0.25593 0.26342 0.27511 0.27829 0.28875 Eigenvalues --- 0.29911 0.33810 0.35230 0.36217 0.36813 Eigenvalues --- 0.36977 0.37125 0.37382 0.37661 0.37802 Eigenvalues --- 0.37838 0.38057 0.38088 0.38309 0.38529 Eigenvalues --- 0.59556 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00445 -0.00295 0.00018 0.00090 0.00345 R6 R7 R8 R9 R10 1 -0.00069 0.00182 0.00242 -0.00217 -0.00065 R11 R12 R13 R14 R15 1 0.00908 -0.00137 0.00055 0.00092 -0.00005 R16 R17 R18 R19 R20 1 -0.00081 -0.00068 -0.00023 -0.00216 -0.00030 R21 R22 R23 R24 R25 1 0.00026 0.00055 0.00001 -0.00049 0.00011 A1 A2 A3 A4 A5 1 -0.01133 -0.02217 0.03031 -0.00695 0.00578 A6 A7 A8 A9 A10 1 0.00542 -0.03214 0.00883 0.00855 0.00516 A11 A12 A13 A14 A15 1 0.00761 -0.00021 0.03051 0.00283 -0.04026 A16 A17 A18 A19 A20 1 -0.00032 -0.00539 0.01132 -0.00368 0.01674 A21 A22 A23 A24 A25 1 -0.01592 0.03676 -0.03414 0.00297 -0.00511 A26 A27 A28 A29 A30 1 -0.00347 -0.00110 0.00325 -0.00079 0.00071 A31 A32 A33 A34 A35 1 0.00190 0.00820 -0.01800 0.00325 -0.00359 A36 A37 A38 A39 A40 1 0.00765 -0.00544 0.00586 -0.00454 0.00771 A41 A42 A43 A44 A45 1 -0.00013 -0.00461 -0.00022 0.00046 -0.00026 A46 A47 A48 A49 D1 1 0.00067 -0.00057 -0.00010 -0.00020 -0.11843 D2 D3 D4 D5 D6 1 -0.10827 -0.11834 -0.14810 -0.13793 -0.14801 D7 D8 D9 D10 D11 1 -0.13551 -0.12534 -0.13542 0.17479 0.22854 D12 D13 D14 D15 D16 1 0.23311 0.21379 0.26754 0.27212 0.20771 D17 D18 D19 D20 D21 1 0.26146 0.26603 -0.00404 0.03860 -0.01070 D22 D23 D24 D25 D26 1 0.03194 -0.00015 0.04249 -0.03094 -0.04130 D27 D28 D29 D30 D31 1 -0.03588 -0.06052 -0.07088 -0.06546 -0.04697 D32 D33 D34 D35 D36 1 -0.05733 -0.05191 -0.13175 -0.17309 -0.17919 D37 D38 D39 D40 D41 1 -0.11148 -0.15282 -0.15891 -0.12471 -0.16605 D42 D43 D44 D45 D46 1 -0.17214 0.00967 0.03403 -0.01497 0.00939 D47 D48 D49 D50 D51 1 -0.02507 -0.00071 -0.03490 -0.02494 -0.02301 D52 D53 D54 D55 D56 1 -0.05115 -0.04119 -0.03926 -0.05351 -0.04355 D57 D58 D59 D60 D61 1 -0.04162 0.03939 0.02163 0.00534 -0.01241 D62 D63 D64 D65 D66 1 -0.02938 -0.02958 0.01101 0.01081 -0.01451 D67 D68 D69 D70 D71 1 -0.01541 0.00923 0.00833 0.07199 0.08128 D72 D73 D74 D75 D76 1 0.08003 0.08096 0.09025 0.08900 0.07446 D77 D78 D79 D80 D81 1 0.08375 0.08250 -0.00199 -0.00120 -0.00499 D82 1 -0.00482 RFO step: Lambda0=4.774549014D-03 Lambda=-9.49881842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.072 Iteration 1 RMS(Cart)= 0.02319432 RMS(Int)= 0.00047352 Iteration 2 RMS(Cart)= 0.00053668 RMS(Int)= 0.00007580 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95093 0.00202 0.00000 0.00147 0.00149 2.95242 R2 2.97894 -0.00112 0.00000 -0.00191 -0.00188 2.97707 R3 2.04425 -0.00010 0.00000 0.00006 0.00006 2.04431 R4 2.04629 -0.00015 0.00000 0.00025 0.00025 2.04654 R5 2.82721 0.00015 0.00000 0.00053 0.00053 2.82774 R6 2.03917 0.00000 0.00000 -0.00017 -0.00017 2.03900 R7 2.96602 0.00024 0.00000 -0.00007 -0.00009 2.96593 R8 2.96826 0.00141 0.00000 0.00004 0.00005 2.96830 R9 2.82048 0.00007 0.00000 -0.00077 -0.00078 2.81970 R10 2.03940 0.00004 0.00000 -0.00016 -0.00016 2.03924 R11 2.95741 0.00060 0.00000 0.00219 0.00220 2.95961 R12 2.04569 0.00002 0.00000 -0.00045 -0.00045 2.04524 R13 2.04679 -0.00037 0.00000 0.00016 0.00016 2.04695 R14 2.49130 0.00016 0.00000 0.00008 0.00006 2.49136 R15 2.80428 -0.00002 0.00000 -0.00003 -0.00003 2.80424 R16 2.80434 -0.00008 0.00000 -0.00028 -0.00028 2.80407 R17 2.04603 -0.00002 0.00000 -0.00020 -0.00020 2.04583 R18 2.04502 0.00001 0.00000 0.00000 0.00000 2.04502 R19 2.90096 0.00082 0.00000 0.00079 0.00076 2.90173 R20 2.04317 0.00003 0.00000 -0.00006 -0.00006 2.04311 R21 2.04784 -0.00060 0.00000 0.00006 0.00006 2.04789 R22 2.64117 -0.00001 0.00000 0.00022 0.00023 2.64140 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64204 0.00002 0.00000 -0.00010 -0.00009 2.64194 R25 2.24585 -0.00001 0.00000 0.00002 0.00002 2.24588 A1 1.87554 0.00030 0.00000 -0.00235 -0.00279 1.87275 A2 1.94466 -0.00018 0.00000 -0.00774 -0.00764 1.93702 A3 1.89574 0.00039 0.00000 0.00954 0.00967 1.90541 A4 1.93829 -0.00044 0.00000 -0.00262 -0.00254 1.93575 A5 1.91985 0.00001 0.00000 0.00206 0.00218 1.92203 A6 1.88949 -0.00007 0.00000 0.00146 0.00141 1.89090 A7 1.78908 0.00029 0.00000 -0.00826 -0.00834 1.78074 A8 1.99148 -0.00015 0.00000 0.00158 0.00170 1.99318 A9 1.77880 0.00090 0.00000 0.00431 0.00420 1.78299 A10 1.95283 0.00021 0.00000 0.00223 0.00222 1.95506 A11 1.96531 -0.00088 0.00000 0.00037 0.00044 1.96576 A12 1.97227 -0.00029 0.00000 -0.00071 -0.00072 1.97155 A13 1.81485 0.00045 0.00000 0.01117 0.01106 1.82591 A14 1.93230 0.00004 0.00000 0.00141 0.00151 1.93381 A15 1.95071 0.00015 0.00000 -0.01392 -0.01400 1.93671 A16 2.00818 -0.00008 0.00000 -0.00108 -0.00111 2.00707 A17 1.79498 -0.00072 0.00000 -0.00130 -0.00118 1.79380 A18 1.95515 0.00013 0.00000 0.00333 0.00330 1.95845 A19 1.94576 0.00002 0.00000 -0.00153 -0.00204 1.94373 A20 1.90577 0.00010 0.00000 0.00555 0.00564 1.91141 A21 1.94208 -0.00041 0.00000 -0.00523 -0.00517 1.93691 A22 1.87081 0.00048 0.00000 0.01245 0.01258 1.88339 A23 1.91780 0.00002 0.00000 -0.01113 -0.01104 1.90676 A24 1.87896 -0.00019 0.00000 0.00081 0.00080 1.87976 A25 2.05483 -0.00011 0.00000 -0.00218 -0.00227 2.05256 A26 2.28815 0.00043 0.00000 0.00098 0.00103 2.28917 A27 1.90494 -0.00004 0.00000 -0.00022 -0.00021 1.90473 A28 1.99411 0.00038 0.00000 0.00209 0.00200 1.99611 A29 2.36693 -0.00026 0.00000 -0.00053 -0.00050 2.36644 A30 1.90960 0.00003 0.00000 0.00025 0.00024 1.90984 A31 1.85681 0.00009 0.00000 0.00140 0.00142 1.85823 A32 1.98462 -0.00032 0.00000 0.00090 0.00097 1.98559 A33 1.86930 0.00043 0.00000 -0.00390 -0.00404 1.86526 A34 1.88144 0.00006 0.00000 0.00119 0.00117 1.88261 A35 1.90354 0.00017 0.00000 -0.00057 -0.00048 1.90306 A36 1.96414 -0.00039 0.00000 0.00097 0.00097 1.96511 A37 1.89717 0.00010 0.00000 -0.00044 -0.00048 1.89670 A38 1.99438 -0.00022 0.00000 0.00033 0.00036 1.99474 A39 1.83876 0.00020 0.00000 -0.00070 -0.00072 1.83804 A40 1.97516 -0.00007 0.00000 0.00067 0.00072 1.97589 A41 1.87703 0.00016 0.00000 0.00122 0.00118 1.87821 A42 1.87264 -0.00014 0.00000 -0.00110 -0.00111 1.87153 A43 1.83872 -0.00002 0.00000 -0.00014 -0.00014 1.83858 A44 2.30041 0.00003 0.00000 0.00020 0.00020 2.30061 A45 2.14400 -0.00001 0.00000 -0.00006 -0.00006 2.14393 A46 1.84114 -0.00002 0.00000 0.00008 0.00007 1.84121 A47 2.29821 0.00004 0.00000 -0.00005 -0.00004 2.29816 A48 2.14377 -0.00002 0.00000 -0.00003 -0.00002 2.14375 A49 1.93002 0.00006 0.00000 0.00000 0.00000 1.93002 D1 -1.06604 0.00038 0.00000 -0.03489 -0.03488 -1.10091 D2 3.10232 0.00001 0.00000 -0.03301 -0.03301 3.06932 D3 0.97062 -0.00015 0.00000 -0.03583 -0.03582 0.93480 D4 1.06098 -0.00007 0.00000 -0.04443 -0.04444 1.01654 D5 -1.05385 -0.00044 0.00000 -0.04255 -0.04257 -1.09642 D6 3.09764 -0.00060 0.00000 -0.04537 -0.04539 3.05224 D7 3.14080 -0.00002 0.00000 -0.04123 -0.04120 3.09960 D8 1.02597 -0.00039 0.00000 -0.03936 -0.03933 0.98664 D9 -1.10573 -0.00055 0.00000 -0.04218 -0.04215 -1.14788 D10 0.16353 -0.00011 0.00000 0.05281 0.05279 0.21632 D11 2.22736 0.00055 0.00000 0.07076 0.07072 2.29809 D12 -1.98418 0.00014 0.00000 0.07209 0.07211 -1.91207 D13 -1.96745 0.00018 0.00000 0.06550 0.06552 -1.90192 D14 0.09638 0.00084 0.00000 0.08345 0.08346 0.17984 D15 2.16803 0.00042 0.00000 0.08478 0.08484 2.25287 D16 2.22434 0.00054 0.00000 0.06401 0.06397 2.28831 D17 -1.99501 0.00121 0.00000 0.08196 0.08190 -1.91311 D18 0.07663 0.00079 0.00000 0.08329 0.08329 0.15992 D19 1.01526 -0.00044 0.00000 -0.00260 -0.00275 1.01251 D20 -1.80996 -0.00164 0.00000 0.00377 0.00367 -1.80630 D21 -3.12677 -0.00033 0.00000 -0.00466 -0.00472 -3.13149 D22 0.33119 -0.00153 0.00000 0.00170 0.00169 0.33289 D23 -0.88282 -0.00130 0.00000 -0.00343 -0.00343 -0.88626 D24 2.57514 -0.00249 0.00000 0.00294 0.00298 2.57812 D25 -1.45165 0.00189 0.00000 -0.00248 -0.00234 -1.45399 D26 2.60689 0.00207 0.00000 -0.00327 -0.00319 2.60370 D27 0.55588 0.00223 0.00000 -0.00164 -0.00156 0.55432 D28 0.45292 0.00236 0.00000 -0.00958 -0.00956 0.44336 D29 -1.77172 0.00254 0.00000 -0.01036 -0.01041 -1.78214 D30 2.46045 0.00270 0.00000 -0.00874 -0.00878 2.45167 D31 2.68670 0.00165 0.00000 -0.00678 -0.00672 2.67998 D32 0.46205 0.00182 0.00000 -0.00757 -0.00756 0.45448 D33 -1.58896 0.00199 0.00000 -0.00594 -0.00594 -1.59490 D34 0.86930 -0.00051 0.00000 -0.04170 -0.04174 0.82756 D35 -1.21538 -0.00094 0.00000 -0.05539 -0.05542 -1.27081 D36 3.03081 -0.00100 0.00000 -0.05745 -0.05749 2.97332 D37 3.03549 -0.00030 0.00000 -0.03524 -0.03523 3.00026 D38 0.95080 -0.00073 0.00000 -0.04893 -0.04891 0.90189 D39 -1.08619 -0.00079 0.00000 -0.05099 -0.05099 -1.13718 D40 -1.05493 0.00003 0.00000 -0.04024 -0.04021 -1.09514 D41 -3.13961 -0.00041 0.00000 -0.05393 -0.05389 3.08968 D42 1.10658 -0.00046 0.00000 -0.05599 -0.05596 1.05062 D43 -1.06961 0.00057 0.00000 0.00490 0.00506 -1.06455 D44 1.87932 0.00170 0.00000 0.01879 0.01890 1.89822 D45 3.09733 0.00025 0.00000 -0.00403 -0.00396 3.09337 D46 -0.23692 0.00138 0.00000 0.00986 0.00988 -0.22704 D47 0.96655 0.00063 0.00000 -0.00664 -0.00661 0.95995 D48 -2.36770 0.00176 0.00000 0.00724 0.00724 -2.36046 D49 2.66314 0.00151 0.00000 -0.00135 -0.00145 2.66170 D50 -1.55184 0.00146 0.00000 0.00156 0.00149 -1.55035 D51 0.62926 0.00107 0.00000 0.00050 0.00037 0.62963 D52 0.72631 0.00130 0.00000 -0.00797 -0.00797 0.71834 D53 2.79451 0.00126 0.00000 -0.00506 -0.00503 2.78948 D54 -1.30757 0.00086 0.00000 -0.00612 -0.00615 -1.31373 D55 -1.43992 0.00179 0.00000 -0.00766 -0.00767 -1.44759 D56 0.62828 0.00175 0.00000 -0.00475 -0.00474 0.62355 D57 2.80939 0.00135 0.00000 -0.00581 -0.00586 2.80353 D58 0.10113 -0.00035 0.00000 0.01088 0.01090 0.11202 D59 -2.89798 -0.00114 0.00000 0.00076 0.00079 -2.89719 D60 2.99193 0.00068 0.00000 0.00614 0.00613 2.99806 D61 -0.00718 -0.00011 0.00000 -0.00398 -0.00397 -0.01115 D62 2.86580 0.00113 0.00000 -0.00313 -0.00320 2.86261 D63 -0.26282 0.00101 0.00000 -0.00358 -0.00362 -0.26644 D64 0.02001 0.00003 0.00000 0.00312 0.00312 0.02313 D65 -3.10861 -0.00009 0.00000 0.00268 0.00270 -3.10592 D66 -2.96373 -0.00097 0.00000 -0.01019 -0.01015 -2.97388 D67 0.16647 -0.00100 0.00000 -0.01022 -0.01018 0.15630 D68 -0.00830 0.00015 0.00000 0.00337 0.00336 -0.00494 D69 3.12190 0.00012 0.00000 0.00335 0.00333 3.12523 D70 0.56085 -0.00186 0.00000 0.01299 0.01295 0.57379 D71 2.79639 -0.00212 0.00000 0.01358 0.01359 2.80998 D72 -1.42167 -0.00223 0.00000 0.01342 0.01342 -1.40825 D73 -1.44192 -0.00227 0.00000 0.01368 0.01364 -1.42828 D74 0.79363 -0.00254 0.00000 0.01427 0.01428 0.80791 D75 2.85876 -0.00264 0.00000 0.01410 0.01411 2.87287 D76 2.75429 -0.00221 0.00000 0.01195 0.01189 2.76618 D77 -1.29335 -0.00248 0.00000 0.01254 0.01253 -1.28082 D78 0.77178 -0.00258 0.00000 0.01237 0.01236 0.78414 D79 0.02144 -0.00013 0.00000 -0.00132 -0.00131 0.02014 D80 -3.11004 -0.00010 0.00000 -0.00131 -0.00128 -3.11133 D81 -0.02551 0.00007 0.00000 -0.00092 -0.00093 -0.02644 D82 3.10455 0.00017 0.00000 -0.00052 -0.00055 3.10400 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.116800 0.001800 NO RMS Displacement 0.023210 0.001200 NO Predicted change in Energy=-1.348028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035893 -0.162495 0.141015 2 6 0 0.049496 0.058110 1.685358 3 6 0 2.490270 0.076882 0.700965 4 6 0 1.413504 0.040328 -0.442066 5 1 0 -0.409721 -1.151260 -0.088975 6 1 0 -0.714361 0.566032 -0.285348 7 1 0 1.656240 -0.782587 -1.101802 8 1 0 1.474676 0.954629 -1.019678 9 6 0 0.961728 -1.049935 2.108695 10 6 0 2.161997 -1.094404 1.565116 11 1 0 3.487379 0.073900 0.288336 12 1 0 -0.902285 0.014231 2.191727 13 6 0 2.249585 1.292320 1.658894 14 1 0 2.650129 1.006981 2.623356 15 1 0 2.750264 2.199488 1.346688 16 6 0 0.729184 1.469597 1.780554 17 1 0 0.435456 2.047203 2.646012 18 1 0 0.390867 2.009835 0.904150 19 6 0 2.778716 -2.416130 1.838077 20 6 0 0.680438 -2.346559 2.773317 21 8 0 1.831383 -3.118393 2.588503 22 8 0 3.827315 -2.880547 1.526985 23 8 0 -0.278482 -2.747475 3.349679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562355 0.000000 3 C 2.598528 2.631874 0.000000 4 C 1.575397 2.527206 1.570758 0.000000 5 H 1.081804 2.195840 3.246889 2.206514 0.000000 6 H 1.082985 2.173740 3.388472 2.197439 1.755124 7 H 2.189161 3.325155 2.164315 1.082294 2.330222 8 H 2.208392 3.186237 2.182312 1.083201 2.975219 9 C 2.377932 1.496377 2.363866 2.810543 2.592468 10 C 2.779792 2.409442 1.492123 2.424178 3.058265 11 H 3.534266 3.710925 1.079119 2.198993 4.102533 12 H 2.233223 1.078991 3.706175 3.507196 2.608177 13 C 3.105455 2.522769 1.566157 2.584676 4.012236 14 H 3.839845 2.922925 2.141548 3.443904 4.623573 15 H 3.846463 3.463285 2.233834 3.106210 4.824328 16 C 2.436627 1.569501 2.491304 2.729679 3.414840 17 H 3.373417 2.242390 3.447845 3.810558 4.292393 18 H 2.341691 2.129801 2.860960 2.595582 3.408777 19 C 3.985086 3.686981 2.755237 3.618983 3.934407 20 C 3.494607 2.713702 3.666497 4.071032 3.287842 21 O 4.267816 3.752461 3.769179 4.397327 4.007624 22 O 4.922712 4.788810 3.349086 4.270263 4.853270 23 O 4.127529 3.278542 4.760112 5.001199 3.793345 6 7 8 9 10 6 H 0.000000 7 H 2.846949 0.000000 8 H 2.341395 1.748608 0.000000 9 C 3.339470 3.295620 3.750748 0.000000 10 C 3.801934 2.732301 3.369289 1.318371 0.000000 11 H 4.269184 2.453390 2.556865 3.309929 2.179849 12 H 2.544740 4.245975 4.104560 2.147996 3.318364 13 C 3.618362 3.504103 2.808784 2.710545 2.390171 14 H 4.469317 4.250549 3.828333 2.710439 2.402908 15 H 4.163573 4.010581 2.962514 3.786590 3.353132 16 C 2.677350 3.773558 2.943170 2.551430 2.945076 17 H 3.479773 4.852229 3.963708 3.187151 3.744192 18 H 2.172786 3.663691 2.447288 3.337514 3.634568 19 C 5.060021 3.545603 4.607526 2.289360 1.483849 20 C 4.447930 4.291240 5.090724 1.483941 2.285314 21 O 5.321168 4.370928 5.453047 2.294567 2.291977 22 O 5.982497 4.003188 5.170007 3.449800 2.442343 23 O 4.937888 5.236374 5.989192 2.441271 3.445758 11 12 13 14 15 11 H 0.000000 12 H 4.784936 0.000000 13 C 2.212490 3.442631 0.000000 14 H 2.650274 3.713692 1.082608 0.000000 15 H 2.486277 4.339419 1.082177 1.749852 0.000000 16 C 3.432540 2.224600 1.535529 2.148106 2.192201 17 H 4.332066 2.475662 2.198935 2.446906 2.658903 18 H 3.703440 2.704169 2.130564 3.010923 2.408021 19 C 3.017308 4.425098 3.750291 3.514383 4.641788 20 C 4.462362 2.901136 4.116503 3.892095 5.194805 21 O 4.268938 4.176567 4.526969 4.205981 5.537717 22 O 3.221578 5.584867 4.463121 4.207217 5.196085 23 O 5.613705 3.058922 5.056660 4.816663 6.136588 16 17 18 19 20 16 C 0.000000 17 H 1.081167 0.000000 18 H 1.083697 1.742833 0.000000 19 C 4.393491 5.105386 5.114999 0.000000 20 C 3.943476 4.402428 4.749296 2.298322 0.000000 21 O 4.787199 5.351196 5.586668 1.397767 1.398055 22 O 5.346631 6.086021 6.009404 1.188285 3.426561 23 O 4.610991 4.898346 5.390792 3.426542 1.188467 21 22 23 21 O 0.000000 22 O 2.273133 0.000000 23 O 2.273433 4.494162 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 -1.537189 0.772964 1.383055 2 6 0 -1.114489 1.290309 -0.029259 3 6 0 -1.068007 -1.341045 -0.053322 4 6 0 -1.681750 -0.792690 1.284552 5 1 0 -0.805156 1.046823 2.131005 6 1 0 -2.485963 1.218340 1.655682 7 1 0 -1.154201 -1.256991 2.107642 8 1 0 -2.721051 -1.090991 1.349320 9 6 0 0.218183 0.635663 -0.215186 10 6 0 0.266099 -0.680423 -0.154168 11 1 0 -1.043532 -2.419881 -0.049801 12 1 0 -1.051613 2.364716 -0.106181 13 6 0 -1.831961 -0.770234 -1.295657 14 1 0 -1.122712 -0.758918 -2.113507 15 1 0 -2.679777 -1.370115 -1.599726 16 6 0 -2.224031 0.674236 -0.952679 17 1 0 -2.459197 1.270149 -1.823602 18 1 0 -3.117000 0.634955 -0.339927 19 6 0 1.677931 -1.117211 -0.020923 20 6 0 1.595633 1.177850 -0.111525 21 8 0 2.430714 0.060525 -0.017811 22 8 0 2.167576 -2.195204 0.080065 23 8 0 2.006421 2.292854 -0.089784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865876 0.8022338 0.6131452 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2513667141 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698970988 A.U. after 12 cycles Convg = 0.7717D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002855150 0.001206300 -0.001804196 2 6 0.000930571 0.000640074 0.000598956 3 6 0.001972904 0.000663818 0.002353709 4 6 -0.000591891 -0.000887477 -0.000675608 5 1 0.000470975 -0.000111703 0.000150140 6 1 -0.000223862 -0.000784055 -0.000630772 7 1 -0.000000918 0.000920756 -0.001178890 8 1 -0.000667060 0.000097387 0.000732710 9 6 -0.001815212 -0.002457532 -0.002549232 10 6 -0.005039132 -0.001972864 -0.004672737 11 1 0.000590996 -0.002571642 0.001349946 12 1 -0.001777477 0.000603258 -0.003296485 13 6 0.001342432 -0.002614900 0.001780167 14 1 0.002683312 0.004724773 0.000262442 15 1 -0.002492150 -0.000405664 -0.005205814 16 6 -0.001184467 0.000031390 -0.001571143 17 1 0.002355782 -0.004673629 0.003957474 18 1 -0.002075311 0.004408993 0.004209593 19 6 0.002101352 0.001672637 0.003040981 20 6 0.000673048 0.001650797 0.003470582 21 8 0.000227737 0.000221513 0.000452139 22 8 -0.000188923 -0.000177711 -0.000373900 23 8 -0.000147856 -0.000184518 -0.000400061 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205814 RMS 0.002141119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002701990 RMS 0.000995444 Search for a saddle point. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 Eigenvalues --- 0.00448 0.00541 0.00668 0.01511 0.01519 Eigenvalues --- 0.02147 0.02324 0.02484 0.03144 0.03278 Eigenvalues --- 0.04576 0.04666 0.04725 0.04798 0.04946 Eigenvalues --- 0.04998 0.05210 0.05757 0.05838 0.06956 Eigenvalues --- 0.07763 0.07768 0.08281 0.08298 0.08999 Eigenvalues --- 0.09195 0.09375 0.09776 0.11029 0.11236 Eigenvalues --- 0.11656 0.12719 0.14428 0.15191 0.21456 Eigenvalues --- 0.22095 0.23099 0.23379 0.23945 0.25054 Eigenvalues --- 0.25591 0.26327 0.27491 0.27790 0.28805 Eigenvalues --- 0.29904 0.33802 0.35222 0.36222 0.36814 Eigenvalues --- 0.36976 0.37125 0.37382 0.37659 0.37801 Eigenvalues --- 0.37837 0.38057 0.38088 0.38309 0.38529 Eigenvalues --- 0.59521 1.04187 1.059151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00463 -0.00295 0.00018 0.00091 0.00327 R6 R7 R8 R9 R10 1 -0.00068 0.00149 0.00202 -0.00232 -0.00063 R11 R12 R13 R14 R15 1 0.00863 -0.00139 0.00056 0.00070 -0.00006 R16 R17 R18 R19 R20 1 -0.00085 -0.00067 -0.00019 -0.00167 -0.00028 R21 R22 R23 R24 R25 1 0.00026 0.00064 0.00001 -0.00044 0.00011 A1 A2 A3 A4 A5 1 -0.01393 -0.02188 0.03137 -0.00652 0.00664 A6 A7 A8 A9 A10 1 0.00503 -0.03245 0.00926 0.00850 0.00537 A11 A12 A13 A14 A15 1 0.00765 -0.00059 0.03069 0.00366 -0.04167 A16 A17 A18 A19 A20 1 -0.00094 -0.00432 0.01105 -0.00733 0.01765 A21 A22 A23 A24 A25 1 -0.01571 0.03825 -0.03392 0.00295 -0.00598 A26 A27 A28 A29 A30 1 -0.00269 -0.00103 0.00298 -0.00070 0.00076 A31 A32 A33 A34 A35 1 0.00232 0.00799 -0.01833 0.00320 -0.00279 A36 A37 A38 A39 A40 1 0.00708 -0.00564 0.00559 -0.00410 0.00748 A41 A42 A43 A44 A45 1 0.00036 -0.00476 -0.00030 0.00052 -0.00023 A46 A47 A48 A49 D1 1 0.00057 -0.00052 -0.00004 -0.00018 -0.11850 D2 D3 D4 D5 D6 1 -0.10863 -0.11858 -0.14847 -0.13861 -0.14855 D7 D8 D9 D10 D11 1 -0.13577 -0.12590 -0.13585 0.17525 0.22963 D12 D13 D14 D15 D16 1 0.23476 0.21485 0.26923 0.27436 0.20843 D17 D18 D19 D20 D21 1 0.26281 0.26794 -0.00543 0.03648 -0.01162 D22 D23 D24 D25 D26 1 0.03029 -0.00132 0.04059 -0.02742 -0.03711 D27 D28 D29 D30 D31 1 -0.03166 -0.05737 -0.06707 -0.06161 -0.04380 D32 D33 D34 D35 D36 1 -0.05350 -0.04804 -0.13301 -0.17484 -0.18129 D37 D38 D39 D40 D41 1 -0.11240 -0.15423 -0.16068 -0.12606 -0.16790 D42 D43 D44 D45 D46 1 -0.17435 0.01127 0.03637 -0.01455 0.01056 D47 D48 D49 D50 D51 1 -0.02470 0.00041 -0.03172 -0.02161 -0.02082 D52 D53 D54 D55 D56 1 -0.04818 -0.03807 -0.03729 -0.05032 -0.04021 D57 D58 D59 D60 D61 1 -0.03943 0.03914 0.02078 0.00588 -0.01248 D62 D63 D64 D65 D66 1 -0.02885 -0.02902 0.01106 0.01089 -0.01512 D67 D68 D69 D70 D71 1 -0.01604 0.00929 0.00837 0.06846 0.07707 D72 D73 D74 D75 D76 1 0.07584 0.07665 0.08526 0.08403 0.07002 D77 D78 D79 D80 D81 1 0.07863 0.07741 -0.00202 -0.00121 -0.00500 D82 1 -0.00486 RFO step: Lambda0=5.408354185D-03 Lambda=-9.18034750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.02292832 RMS(Int)= 0.00048376 Iteration 2 RMS(Cart)= 0.00054743 RMS(Int)= 0.00007549 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95242 0.00187 0.00000 0.00151 0.00154 2.95396 R2 2.97707 -0.00105 0.00000 -0.00251 -0.00246 2.97461 R3 2.04431 -0.00009 0.00000 0.00006 0.00006 2.04438 R4 2.04654 -0.00014 0.00000 0.00024 0.00024 2.04679 R5 2.82774 0.00013 0.00000 0.00006 0.00006 2.82780 R6 2.03900 0.00000 0.00000 -0.00014 -0.00014 2.03886 R7 2.96593 0.00022 0.00000 -0.00053 -0.00055 2.96537 R8 2.96830 0.00130 0.00000 -0.00048 -0.00048 2.96782 R9 2.81970 0.00006 0.00000 -0.00087 -0.00088 2.81882 R10 2.03924 0.00004 0.00000 -0.00013 -0.00013 2.03911 R11 2.95961 0.00054 0.00000 0.00163 0.00163 2.96124 R12 2.04524 0.00002 0.00000 -0.00047 -0.00047 2.04477 R13 2.04695 -0.00035 0.00000 0.00017 0.00017 2.04713 R14 2.49136 0.00014 0.00000 -0.00012 -0.00014 2.49122 R15 2.80424 -0.00002 0.00000 -0.00004 -0.00005 2.80419 R16 2.80407 -0.00007 0.00000 -0.00029 -0.00028 2.80379 R17 2.04583 -0.00002 0.00000 -0.00018 -0.00018 2.04565 R18 2.04502 0.00001 0.00000 0.00004 0.00004 2.04505 R19 2.90173 0.00077 0.00000 0.00169 0.00167 2.90340 R20 2.04311 0.00003 0.00000 -0.00003 -0.00003 2.04308 R21 2.04789 -0.00056 0.00000 0.00007 0.00007 2.04796 R22 2.64140 -0.00001 0.00000 0.00025 0.00026 2.64165 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64194 0.00002 0.00000 -0.00005 -0.00005 2.64189 R25 2.24588 -0.00001 0.00000 0.00001 0.00001 2.24589 A1 1.87275 0.00032 0.00000 -0.00238 -0.00281 1.86995 A2 1.93702 -0.00015 0.00000 -0.00809 -0.00800 1.92902 A3 1.90541 0.00032 0.00000 0.00976 0.00990 1.91531 A4 1.93575 -0.00040 0.00000 -0.00270 -0.00263 1.93313 A5 1.92203 0.00000 0.00000 0.00242 0.00252 1.92455 A6 1.89090 -0.00007 0.00000 0.00123 0.00119 1.89209 A7 1.78074 0.00033 0.00000 -0.00721 -0.00729 1.77345 A8 1.99318 -0.00016 0.00000 0.00090 0.00103 1.99421 A9 1.78299 0.00084 0.00000 0.00532 0.00520 1.78819 A10 1.95506 0.00019 0.00000 0.00266 0.00264 1.95770 A11 1.96576 -0.00083 0.00000 -0.00077 -0.00068 1.96507 A12 1.97155 -0.00028 0.00000 -0.00124 -0.00125 1.97029 A13 1.82591 0.00039 0.00000 0.01218 0.01208 1.83799 A14 1.93381 0.00004 0.00000 0.00207 0.00217 1.93598 A15 1.93671 0.00019 0.00000 -0.01527 -0.01536 1.92134 A16 2.00707 -0.00008 0.00000 -0.00189 -0.00194 2.00513 A17 1.79380 -0.00066 0.00000 -0.00067 -0.00053 1.79327 A18 1.95845 0.00011 0.00000 0.00312 0.00309 1.96155 A19 1.94373 0.00002 0.00000 -0.00289 -0.00340 1.94033 A20 1.91141 0.00007 0.00000 0.00599 0.00609 1.91750 A21 1.93691 -0.00036 0.00000 -0.00533 -0.00530 1.93161 A22 1.88339 0.00041 0.00000 0.01346 0.01360 1.89700 A23 1.90676 0.00005 0.00000 -0.01135 -0.01128 1.89549 A24 1.87976 -0.00018 0.00000 0.00077 0.00077 1.88052 A25 2.05256 -0.00009 0.00000 -0.00282 -0.00289 2.04967 A26 2.28917 0.00042 0.00000 0.00259 0.00263 2.29181 A27 1.90473 -0.00004 0.00000 -0.00012 -0.00010 1.90464 A28 1.99611 0.00035 0.00000 0.00269 0.00259 1.99870 A29 2.36644 -0.00025 0.00000 -0.00074 -0.00074 2.36570 A30 1.90984 0.00003 0.00000 0.00026 0.00024 1.91009 A31 1.85823 0.00009 0.00000 0.00212 0.00213 1.86036 A32 1.98559 -0.00033 0.00000 -0.00033 -0.00027 1.98532 A33 1.86526 0.00046 0.00000 -0.00279 -0.00292 1.86234 A34 1.88261 0.00006 0.00000 0.00131 0.00129 1.88390 A35 1.90306 0.00016 0.00000 0.00007 0.00016 1.90322 A36 1.96511 -0.00040 0.00000 -0.00023 -0.00025 1.96487 A37 1.89670 0.00011 0.00000 0.00029 0.00028 1.89697 A38 1.99474 -0.00022 0.00000 -0.00071 -0.00069 1.99405 A39 1.83804 0.00020 0.00000 -0.00027 -0.00029 1.83776 A40 1.97589 -0.00009 0.00000 -0.00042 -0.00038 1.97551 A41 1.87821 0.00016 0.00000 0.00199 0.00195 1.88016 A42 1.87153 -0.00012 0.00000 -0.00070 -0.00070 1.87083 A43 1.83858 -0.00002 0.00000 -0.00019 -0.00019 1.83840 A44 2.30061 0.00003 0.00000 0.00023 0.00023 2.30085 A45 2.14393 0.00000 0.00000 -0.00004 -0.00004 2.14389 A46 1.84121 -0.00002 0.00000 -0.00003 -0.00004 1.84117 A47 2.29816 0.00004 0.00000 0.00005 0.00006 2.29822 A48 2.14375 -0.00002 0.00000 -0.00002 -0.00002 2.14373 A49 1.93002 0.00005 0.00000 0.00004 0.00004 1.93006 D1 -1.10091 0.00051 0.00000 -0.03372 -0.03372 -1.13463 D2 3.06932 0.00015 0.00000 -0.03270 -0.03270 3.03661 D3 0.93480 0.00001 0.00000 -0.03522 -0.03522 0.89958 D4 1.01654 0.00013 0.00000 -0.04339 -0.04341 0.97313 D5 -1.09642 -0.00023 0.00000 -0.04237 -0.04239 -1.13881 D6 3.05224 -0.00036 0.00000 -0.04489 -0.04491 3.00734 D7 3.09960 0.00015 0.00000 -0.04063 -0.04061 3.05898 D8 0.98664 -0.00021 0.00000 -0.03962 -0.03960 0.94704 D9 -1.14788 -0.00034 0.00000 -0.04214 -0.04211 -1.18999 D10 0.21632 -0.00034 0.00000 0.05192 0.05190 0.26822 D11 2.29809 0.00023 0.00000 0.07073 0.07068 2.36877 D12 -1.91207 -0.00017 0.00000 0.07219 0.07220 -1.83987 D13 -1.90192 -0.00012 0.00000 0.06497 0.06499 -1.83694 D14 0.17984 0.00045 0.00000 0.08377 0.08378 0.26362 D15 2.25287 0.00005 0.00000 0.08523 0.08529 2.33816 D16 2.28831 0.00023 0.00000 0.06359 0.06355 2.35186 D17 -1.91311 0.00080 0.00000 0.08240 0.08234 -1.83078 D18 0.15992 0.00040 0.00000 0.08386 0.08385 0.24377 D19 1.01251 -0.00042 0.00000 -0.00384 -0.00399 1.00852 D20 -1.80630 -0.00165 0.00000 -0.00219 -0.00229 -1.80858 D21 -3.13149 -0.00031 0.00000 -0.00585 -0.00591 -3.13740 D22 0.33289 -0.00154 0.00000 -0.00419 -0.00420 0.32868 D23 -0.88626 -0.00124 0.00000 -0.00594 -0.00596 -0.89221 D24 2.57812 -0.00247 0.00000 -0.00428 -0.00425 2.57387 D25 -1.45399 0.00186 0.00000 0.00299 0.00313 -1.45086 D26 2.60370 0.00206 0.00000 0.00386 0.00394 2.60764 D27 0.55432 0.00220 0.00000 0.00528 0.00535 0.55967 D28 0.44336 0.00236 0.00000 -0.00283 -0.00281 0.44055 D29 -1.78214 0.00256 0.00000 -0.00196 -0.00200 -1.78414 D30 2.45167 0.00270 0.00000 -0.00054 -0.00058 2.45109 D31 2.67998 0.00166 0.00000 -0.00088 -0.00082 2.67916 D32 0.45448 0.00186 0.00000 -0.00001 -0.00001 0.45447 D33 -1.59490 0.00200 0.00000 0.00141 0.00141 -1.59349 D34 0.82756 -0.00032 0.00000 -0.04248 -0.04251 0.78505 D35 -1.27081 -0.00068 0.00000 -0.05674 -0.05677 -1.32757 D36 2.97332 -0.00072 0.00000 -0.05901 -0.05905 2.91427 D37 3.00026 -0.00015 0.00000 -0.03579 -0.03578 2.96448 D38 0.90189 -0.00051 0.00000 -0.05005 -0.05003 0.85185 D39 -1.13718 -0.00055 0.00000 -0.05232 -0.05232 -1.18949 D40 -1.09514 0.00016 0.00000 -0.04146 -0.04142 -1.13656 D41 3.08968 -0.00020 0.00000 -0.05572 -0.05568 3.03400 D42 1.05062 -0.00024 0.00000 -0.05800 -0.05796 0.99266 D43 -1.06455 0.00053 0.00000 0.00653 0.00669 -1.05786 D44 1.89822 0.00161 0.00000 0.02485 0.02496 1.92318 D45 3.09337 0.00026 0.00000 -0.00358 -0.00351 3.08986 D46 -0.22704 0.00133 0.00000 0.01474 0.01476 -0.21228 D47 0.95995 0.00062 0.00000 -0.00592 -0.00588 0.95407 D48 -2.36046 0.00170 0.00000 0.01240 0.01239 -2.34807 D49 2.66170 0.00154 0.00000 0.00563 0.00553 2.66723 D50 -1.55035 0.00148 0.00000 0.00847 0.00839 -1.54196 D51 0.62963 0.00108 0.00000 0.00586 0.00572 0.63534 D52 0.71834 0.00135 0.00000 -0.00193 -0.00193 0.71641 D53 2.78948 0.00129 0.00000 0.00090 0.00093 2.79041 D54 -1.31373 0.00090 0.00000 -0.00171 -0.00175 -1.31547 D55 -1.44759 0.00182 0.00000 -0.00093 -0.00094 -1.44852 D56 0.62355 0.00176 0.00000 0.00191 0.00192 0.62547 D57 2.80353 0.00136 0.00000 -0.00070 -0.00075 2.80278 D58 0.11202 -0.00039 0.00000 0.01002 0.01004 0.12207 D59 -2.89719 -0.00115 0.00000 -0.00336 -0.00333 -2.90052 D60 2.99806 0.00067 0.00000 0.00933 0.00932 3.00738 D61 -0.01115 -0.00009 0.00000 -0.00405 -0.00405 -0.01520 D62 2.86261 0.00115 0.00000 0.00091 0.00086 2.86346 D63 -0.26644 0.00103 0.00000 0.00025 0.00020 -0.26623 D64 0.02313 0.00001 0.00000 0.00290 0.00291 0.02604 D65 -3.10592 -0.00010 0.00000 0.00224 0.00226 -3.10366 D66 -2.97388 -0.00093 0.00000 -0.01417 -0.01411 -2.98799 D67 0.15630 -0.00096 0.00000 -0.01399 -0.01395 0.14235 D68 -0.00494 0.00014 0.00000 0.00371 0.00369 -0.00125 D69 3.12523 0.00011 0.00000 0.00388 0.00385 3.12909 D70 0.57379 -0.00190 0.00000 0.00607 0.00602 0.57981 D71 2.80998 -0.00218 0.00000 0.00504 0.00504 2.81502 D72 -1.40825 -0.00227 0.00000 0.00523 0.00523 -1.40302 D73 -1.42828 -0.00233 0.00000 0.00501 0.00497 -1.42331 D74 0.80791 -0.00260 0.00000 0.00397 0.00398 0.81189 D75 2.87287 -0.00270 0.00000 0.00417 0.00418 2.87705 D76 2.76618 -0.00226 0.00000 0.00346 0.00339 2.76957 D77 -1.28082 -0.00253 0.00000 0.00242 0.00241 -1.27841 D78 0.78414 -0.00263 0.00000 0.00262 0.00260 0.78674 D79 0.02014 -0.00013 0.00000 -0.00180 -0.00178 0.01836 D80 -3.11133 -0.00010 0.00000 -0.00195 -0.00192 -3.11325 D81 -0.02644 0.00008 0.00000 -0.00048 -0.00050 -0.02694 D82 3.10400 0.00018 0.00000 0.00011 0.00008 3.10409 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.125322 0.001800 NO RMS Displacement 0.022935 0.001200 NO Predicted change in Energy=-2.390024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031670 -0.178318 0.139672 2 6 0 0.049363 0.059191 1.682566 3 6 0 2.489959 0.068012 0.697104 4 6 0 1.410234 0.064078 -0.443363 5 1 0 -0.366677 -1.184952 -0.072063 6 1 0 -0.736216 0.516415 -0.300887 7 1 0 1.656530 -0.716269 -1.151334 8 1 0 1.456875 1.011430 -0.966690 9 6 0 0.958043 -1.049961 2.110723 10 6 0 2.154980 -1.101254 1.560611 11 1 0 3.486771 0.056683 0.284075 12 1 0 -0.903483 0.022662 2.187356 13 6 0 2.255128 1.284726 1.656281 14 1 0 2.651236 0.997930 2.622033 15 1 0 2.760151 2.189557 1.344221 16 6 0 0.734153 1.468223 1.772605 17 1 0 0.440316 2.050466 2.634892 18 1 0 0.398502 2.005910 0.893563 19 6 0 2.771871 -2.420851 1.842526 20 6 0 0.676885 -2.341767 2.784661 21 8 0 1.826029 -3.116545 2.601161 22 8 0 3.819460 -2.888348 1.532643 23 8 0 -0.280556 -2.737266 3.367205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563170 0.000000 3 C 2.594228 2.632057 0.000000 4 C 1.574094 2.524197 1.570505 0.000000 5 H 1.081838 2.190823 3.212772 2.203486 0.000000 6 H 1.083112 2.181806 3.406649 2.198216 1.756010 7 H 2.192283 3.348928 2.174034 1.082048 2.340482 8 H 2.203475 3.147444 2.173824 1.083292 2.991620 9 C 2.371568 1.496408 2.365364 2.822927 2.556885 10 C 2.766282 2.407308 1.491656 2.434863 3.005226 11 H 3.529235 3.711005 1.079052 2.200279 4.064179 12 H 2.234605 1.078917 3.706528 3.503667 2.617530 13 C 3.109669 2.523494 1.567022 2.571445 3.995039 14 H 3.839747 2.921227 2.143854 3.436396 4.596838 15 H 3.853834 3.464290 2.234438 3.087943 4.813546 16 C 2.442141 1.569209 2.490009 2.709100 3.413790 17 H 3.378812 2.241639 3.447635 3.789740 4.294971 18 H 2.350373 2.129352 2.858013 2.565479 3.420458 19 C 3.973475 3.686224 2.754252 3.640634 3.878606 20 C 3.489775 2.715327 3.667720 4.092191 3.253938 21 O 4.259478 3.753087 3.769302 4.422485 3.960447 22 O 4.910787 4.787912 3.347502 4.292528 4.795872 23 O 4.126394 3.281315 4.761804 5.022622 3.774342 6 7 8 9 10 6 H 0.000000 7 H 2.822765 0.000000 8 H 2.344777 1.748971 0.000000 9 C 3.337651 3.352648 3.737464 0.000000 10 C 3.800137 2.784118 3.367199 1.318299 0.000000 11 H 4.288024 2.451048 2.568352 3.309949 2.178079 12 H 2.542267 4.271596 4.061644 2.149808 3.318161 13 C 3.656357 3.499286 2.755336 2.709190 2.389996 14 H 4.500016 4.262185 3.782276 2.705955 2.404050 15 H 4.210744 3.986176 2.902899 3.785445 3.352982 16 C 2.714276 3.764599 2.869621 2.550628 2.943790 17 H 3.515158 4.844534 3.883861 3.186761 3.745330 18 H 2.221011 3.629669 2.360018 3.336602 3.631065 19 C 5.052566 3.621158 4.626171 2.289375 1.483700 20 C 4.436966 4.369669 5.091655 1.483916 2.285156 21 O 5.308991 4.457721 5.468639 2.294493 2.291801 22 O 5.975653 4.074301 5.199687 3.449862 2.442331 23 O 4.924324 5.315442 5.987823 2.441285 3.445599 11 12 13 14 15 11 H 0.000000 12 H 4.785181 0.000000 13 C 2.215396 3.442625 0.000000 14 H 2.655204 3.711619 1.082511 0.000000 15 H 2.490187 4.339184 1.082196 1.750612 0.000000 16 C 3.432938 2.223402 1.536413 2.148932 2.192830 17 H 4.333866 2.473474 2.199450 2.448707 2.658348 18 H 3.702481 2.702283 2.132816 3.013045 2.411266 19 C 3.012976 4.426950 3.746066 3.508596 4.637273 20 C 4.461048 2.906005 4.112851 3.883051 5.191123 21 O 4.265715 4.180441 4.521958 4.196463 5.532377 22 O 3.216025 5.586485 4.458359 4.201747 5.190641 23 O 5.612895 3.065499 5.053056 4.806493 6.132858 16 17 18 19 20 16 C 0.000000 17 H 1.081150 0.000000 18 H 1.083736 1.742400 0.000000 19 C 4.391136 5.104573 5.111714 0.000000 20 C 3.942533 4.401149 4.749321 2.298442 0.000000 21 O 4.785268 5.349705 5.585093 1.397903 1.398028 22 O 5.343820 6.084855 6.005426 1.188286 3.426671 23 O 4.610697 4.896766 5.392378 3.426671 1.188474 21 22 23 21 O 0.000000 22 O 2.273229 0.000000 23 O 2.273406 4.494282 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 -1.524053 0.771504 1.387551 2 6 0 -1.109216 1.294151 -0.026044 3 6 0 -1.071125 -1.337486 -0.053641 4 6 0 -1.715266 -0.786384 1.268424 5 1 0 -0.762813 1.009632 2.118428 6 1 0 -2.450893 1.240976 1.693651 7 1 0 -1.250714 -1.279422 2.112185 8 1 0 -2.767451 -1.044069 1.273723 9 6 0 0.222180 0.636699 -0.211458 10 6 0 0.264313 -0.679260 -0.145206 11 1 0 -1.046327 -2.416246 -0.049642 12 1 0 -1.046549 2.368664 -0.100579 13 6 0 -1.826243 -0.762454 -1.300514 14 1 0 -1.112798 -0.748339 -2.114534 15 1 0 -2.673806 -1.359723 -1.610444 16 6 0 -2.218112 0.681727 -0.952166 17 1 0 -2.451563 1.280916 -1.821280 18 1 0 -3.111918 0.642686 -0.340553 19 6 0 1.674459 -1.122316 -0.016539 20 6 0 1.602091 1.173060 -0.110616 21 8 0 2.432431 0.052253 -0.016749 22 8 0 2.159823 -2.202352 0.083301 23 8 0 2.017830 2.286284 -0.091515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884020 0.8016071 0.6127056 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3218497022 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699199290 A.U. after 12 cycles Convg = 0.9053D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002899559 0.000898284 -0.001816359 2 6 0.000923318 0.000503426 0.000582476 3 6 0.001914378 0.000888377 0.002146270 4 6 -0.000683067 -0.000553089 -0.000604468 5 1 -0.000064424 0.000208377 -0.000392947 6 1 0.000148851 -0.000236100 -0.000238581 7 1 -0.000017271 0.000393063 -0.000472403 8 1 -0.000566955 -0.000438284 -0.000086138 9 6 -0.001704331 -0.002371356 -0.002561467 10 6 -0.004549109 -0.001922650 -0.004396090 11 1 0.000580393 -0.002202149 0.001359880 12 1 -0.001723001 0.000304014 -0.003235759 13 6 0.001136899 -0.002807345 0.001942008 14 1 0.002693181 0.004720396 0.000280501 15 1 -0.002443101 -0.000415011 -0.005200117 16 6 -0.001360537 0.000124506 -0.001538158 17 1 0.002319881 -0.004681473 0.003988103 18 1 -0.002038430 0.004463906 0.004254678 19 6 0.001966583 0.001601562 0.002877973 20 6 0.000670045 0.001658209 0.003422690 21 8 0.000222277 0.000219324 0.000430455 22 8 -0.000180036 -0.000172384 -0.000351706 23 8 -0.000145102 -0.000183603 -0.000390840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200117 RMS 0.002086642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002732925 RMS 0.000996008 Search for a saddle point. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 78 79 80 Eigenvalues --- 0.00488 0.00566 0.00670 0.01511 0.01519 Eigenvalues --- 0.02142 0.02321 0.02484 0.03145 0.03280 Eigenvalues --- 0.04575 0.04666 0.04725 0.04797 0.04947 Eigenvalues --- 0.04997 0.05218 0.05758 0.05839 0.06956 Eigenvalues --- 0.07761 0.07768 0.08281 0.08298 0.08998 Eigenvalues --- 0.09194 0.09375 0.09777 0.11042 0.11235 Eigenvalues --- 0.11658 0.12724 0.14451 0.15216 0.21475 Eigenvalues --- 0.22091 0.23099 0.23365 0.23935 0.24962 Eigenvalues --- 0.25589 0.26314 0.27479 0.27770 0.28736 Eigenvalues --- 0.29903 0.33795 0.35218 0.36234 0.36815 Eigenvalues --- 0.36976 0.37125 0.37383 0.37659 0.37801 Eigenvalues --- 0.37836 0.38057 0.38088 0.38309 0.38529 Eigenvalues --- 0.59490 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00619 -0.00983 0.00024 0.00068 0.00036 R6 R7 R8 R9 R10 1 -0.00047 -0.00217 -0.00134 -0.00267 -0.00044 R11 R12 R13 R14 R15 1 0.00536 -0.00154 0.00050 -0.00044 -0.00017 R16 R17 R18 R19 R20 1 -0.00091 -0.00057 0.00017 0.00671 -0.00008 R21 R22 R23 R24 R25 1 0.00001 0.00085 0.00002 -0.00016 0.00004 A1 A2 A3 A4 A5 1 -0.00976 -0.02727 0.03413 -0.00939 0.00923 A6 A7 A8 A9 A10 1 0.00346 -0.02381 0.00330 0.01894 0.00911 A11 A12 A13 A14 A15 1 -0.00407 -0.00453 0.04053 0.00811 -0.05147 A16 A17 A18 A19 A20 1 -0.00691 -0.00225 0.01014 -0.01281 0.02067 A21 A22 A23 A24 A25 1 -0.01784 0.04656 -0.03740 0.00187 -0.01001 A26 A27 A28 A29 A30 1 0.00909 -0.00027 0.00895 -0.00326 0.00072 A31 A32 A33 A34 A35 1 0.00688 -0.00114 -0.00869 0.00425 0.00038 A36 A37 A38 A39 A40 1 -0.00118 0.00155 -0.00318 0.00001 -0.00230 A41 A42 A43 A44 A45 1 0.00738 -0.00267 -0.00056 0.00071 -0.00014 A46 A47 A48 A49 D1 1 -0.00014 0.00019 -0.00003 0.00010 -0.11080 D2 D3 D4 D5 D6 1 -0.10804 -0.11707 -0.14412 -0.14137 -0.15040 D7 D8 D9 D10 D11 1 -0.13524 -0.13249 -0.14152 0.17151 0.23517 D12 D13 D14 D15 D16 1 0.23943 0.21627 0.27993 0.28419 0.21199 D17 D18 D19 D20 D21 1 0.27565 0.27992 -0.01469 -0.00901 -0.02079 D22 D23 D24 D25 D26 1 -0.01511 -0.02269 -0.01701 0.01623 0.02048 D27 D28 D29 D30 D31 1 0.02546 -0.00284 0.00141 0.00639 0.00236 D32 D33 D34 D35 D36 1 0.00661 0.01159 -0.14194 -0.19011 -0.19734 D37 D38 D39 D40 D41 1 -0.11893 -0.16710 -0.17433 -0.13731 -0.18548 D42 D43 D44 D45 D46 1 -0.19271 0.02426 0.08329 -0.01100 0.04803 D47 D48 D49 D50 D51 1 -0.01811 0.04092 0.02157 0.03075 0.02200 D52 D53 D54 D55 D56 1 -0.00324 0.00594 -0.00280 0.00102 0.01020 D57 D58 D59 D60 D61 1 0.00146 0.03240 -0.01076 0.03009 -0.01307 D62 D63 D64 D65 D66 1 0.00257 0.00037 0.00947 0.00727 -0.04568 D67 D68 D69 D70 D71 1 -0.04530 0.01182 0.01220 0.01414 0.00941 D72 D73 D74 D75 D76 1 0.00960 0.01044 0.00571 0.00590 0.00560 D77 D78 D79 D80 D81 1 0.00087 0.00107 -0.00558 -0.00593 -0.00175 D82 1 0.00021 RFO step: Lambda0=4.913652520D-03 Lambda=-9.20448281D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.02293580 RMS(Int)= 0.00048090 Iteration 2 RMS(Cart)= 0.00054379 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95396 0.00199 0.00000 -0.00186 -0.00183 2.95214 R2 2.97461 -0.00109 0.00000 0.00263 0.00268 2.97728 R3 2.04438 -0.00010 0.00000 -0.00007 -0.00007 2.04431 R4 2.04679 -0.00015 0.00000 -0.00021 -0.00021 2.04657 R5 2.82780 0.00016 0.00000 -0.00028 -0.00028 2.82752 R6 2.03886 0.00000 0.00000 0.00016 0.00016 2.03901 R7 2.96537 0.00025 0.00000 0.00048 0.00045 2.96583 R8 2.96782 0.00140 0.00000 0.00022 0.00022 2.96804 R9 2.81882 0.00006 0.00000 0.00079 0.00077 2.81960 R10 2.03911 0.00004 0.00000 0.00014 0.00014 2.03926 R11 2.96124 0.00057 0.00000 -0.00182 -0.00182 2.95942 R12 2.04477 0.00002 0.00000 0.00046 0.00046 2.04523 R13 2.04713 -0.00037 0.00000 -0.00015 -0.00015 2.04698 R14 2.49122 0.00016 0.00000 0.00007 0.00005 2.49127 R15 2.80419 -0.00002 0.00000 0.00004 0.00004 2.80423 R16 2.80379 -0.00008 0.00000 0.00027 0.00027 2.80406 R17 2.04565 -0.00001 0.00000 0.00018 0.00018 2.04583 R18 2.04505 0.00001 0.00000 -0.00003 -0.00003 2.04503 R19 2.90340 0.00080 0.00000 -0.00159 -0.00161 2.90179 R20 2.04308 0.00003 0.00000 0.00004 0.00004 2.04311 R21 2.04796 -0.00060 0.00000 0.00000 0.00000 2.04796 R22 2.64165 -0.00001 0.00000 -0.00025 -0.00024 2.64141 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64189 0.00002 0.00000 0.00007 0.00007 2.64196 R25 2.24589 -0.00001 0.00000 -0.00002 -0.00002 2.24587 A1 1.86995 0.00034 0.00000 0.00330 0.00287 1.87281 A2 1.92902 -0.00011 0.00000 0.00798 0.00807 1.93709 A3 1.91531 0.00029 0.00000 -0.01028 -0.01014 1.90517 A4 1.93313 -0.00040 0.00000 0.00271 0.00278 1.93591 A5 1.92455 -0.00003 0.00000 -0.00272 -0.00261 1.92194 A6 1.89209 -0.00008 0.00000 -0.00111 -0.00115 1.89094 A7 1.77345 0.00037 0.00000 0.00771 0.00763 1.78108 A8 1.99421 -0.00016 0.00000 -0.00137 -0.00125 1.99296 A9 1.78819 0.00085 0.00000 -0.00518 -0.00530 1.78289 A10 1.95770 0.00018 0.00000 -0.00255 -0.00257 1.95513 A11 1.96507 -0.00087 0.00000 0.00061 0.00069 1.96576 A12 1.97029 -0.00027 0.00000 0.00118 0.00116 1.97146 A13 1.83799 0.00032 0.00000 -0.01169 -0.01180 1.82619 A14 1.93598 0.00003 0.00000 -0.00226 -0.00216 1.93382 A15 1.92134 0.00031 0.00000 0.01507 0.01498 1.93632 A16 2.00513 -0.00007 0.00000 0.00178 0.00174 2.00687 A17 1.79327 -0.00070 0.00000 0.00077 0.00090 1.79417 A18 1.96155 0.00010 0.00000 -0.00311 -0.00314 1.95841 A19 1.94033 0.00005 0.00000 0.00376 0.00325 1.94358 A20 1.91750 0.00003 0.00000 -0.00614 -0.00604 1.91145 A21 1.93161 -0.00035 0.00000 0.00528 0.00532 1.93693 A22 1.89700 0.00035 0.00000 -0.01374 -0.01359 1.88340 A23 1.89549 0.00011 0.00000 0.01112 0.01119 1.90668 A24 1.88052 -0.00019 0.00000 -0.00060 -0.00060 1.87992 A25 2.04967 -0.00006 0.00000 0.00283 0.00276 2.05243 A26 2.29181 0.00040 0.00000 -0.00210 -0.00205 2.28976 A27 1.90464 -0.00004 0.00000 0.00012 0.00014 1.90478 A28 1.99870 0.00035 0.00000 -0.00236 -0.00246 1.99623 A29 2.36570 -0.00027 0.00000 0.00087 0.00089 2.36658 A30 1.91009 0.00003 0.00000 -0.00022 -0.00023 1.90986 A31 1.86036 0.00006 0.00000 -0.00177 -0.00176 1.85860 A32 1.98532 -0.00033 0.00000 -0.00020 -0.00013 1.98519 A33 1.86234 0.00050 0.00000 0.00314 0.00301 1.86534 A34 1.88390 0.00006 0.00000 -0.00122 -0.00124 1.88266 A35 1.90322 0.00016 0.00000 0.00008 0.00017 1.90339 A36 1.96487 -0.00041 0.00000 -0.00011 -0.00012 1.96475 A37 1.89697 0.00010 0.00000 -0.00007 -0.00008 1.89689 A38 1.99405 -0.00022 0.00000 0.00048 0.00050 1.99455 A39 1.83776 0.00021 0.00000 0.00023 0.00021 1.83796 A40 1.97551 -0.00007 0.00000 0.00015 0.00020 1.97570 A41 1.88016 0.00014 0.00000 -0.00186 -0.00190 1.87825 A42 1.87083 -0.00013 0.00000 0.00094 0.00094 1.87177 A43 1.83840 -0.00002 0.00000 0.00015 0.00015 1.83855 A44 2.30085 0.00003 0.00000 -0.00020 -0.00020 2.30064 A45 2.14389 -0.00001 0.00000 0.00005 0.00005 2.14394 A46 1.84117 -0.00002 0.00000 0.00000 -0.00001 1.84116 A47 2.29822 0.00004 0.00000 -0.00002 -0.00001 2.29821 A48 2.14373 -0.00002 0.00000 0.00001 0.00001 2.14375 A49 1.93006 0.00006 0.00000 -0.00001 -0.00001 1.93005 D1 -1.13463 0.00069 0.00000 0.03389 0.03389 -1.10074 D2 3.03661 0.00031 0.00000 0.03267 0.03267 3.06928 D3 0.89958 0.00017 0.00000 0.03548 0.03548 0.93506 D4 0.97313 0.00034 0.00000 0.04386 0.04384 1.01697 D5 -1.13881 -0.00003 0.00000 0.04265 0.04263 -1.09619 D6 3.00734 -0.00018 0.00000 0.04545 0.04544 3.05277 D7 3.05898 0.00036 0.00000 0.04096 0.04099 3.09997 D8 0.94704 -0.00001 0.00000 0.03975 0.03977 0.98681 D9 -1.18999 -0.00016 0.00000 0.04255 0.04258 -1.14742 D10 0.26822 -0.00061 0.00000 -0.05204 -0.05206 0.21615 D11 2.36877 -0.00011 0.00000 -0.07086 -0.07090 2.29787 D12 -1.83987 -0.00055 0.00000 -0.07219 -0.07217 -1.91204 D13 -1.83694 -0.00045 0.00000 -0.06539 -0.06537 -1.90230 D14 0.26362 0.00005 0.00000 -0.08421 -0.08420 0.17941 D15 2.33816 -0.00039 0.00000 -0.08554 -0.08548 2.25268 D16 2.35186 -0.00007 0.00000 -0.06398 -0.06402 2.28783 D17 -1.83078 0.00043 0.00000 -0.08280 -0.08286 -1.91364 D18 0.24377 0.00000 0.00000 -0.08413 -0.08414 0.15963 D19 1.00852 -0.00041 0.00000 0.00402 0.00387 1.01239 D20 -1.80858 -0.00164 0.00000 0.00017 0.00007 -1.80851 D21 -3.13740 -0.00028 0.00000 0.00584 0.00578 -3.13163 D22 0.32868 -0.00151 0.00000 0.00199 0.00198 0.33066 D23 -0.89221 -0.00125 0.00000 0.00579 0.00577 -0.88644 D24 2.57387 -0.00248 0.00000 0.00193 0.00197 2.57584 D25 -1.45086 0.00188 0.00000 -0.00275 -0.00261 -1.45348 D26 2.60764 0.00205 0.00000 -0.00327 -0.00319 2.60445 D27 0.55967 0.00220 0.00000 -0.00482 -0.00474 0.55494 D28 0.44055 0.00242 0.00000 0.00365 0.00367 0.44422 D29 -1.78414 0.00259 0.00000 0.00314 0.00309 -1.78105 D30 2.45109 0.00273 0.00000 0.00159 0.00154 2.45263 D31 2.67916 0.00168 0.00000 0.00165 0.00171 2.68087 D32 0.45447 0.00185 0.00000 0.00113 0.00113 0.45561 D33 -1.59349 0.00199 0.00000 -0.00042 -0.00042 -1.59390 D34 0.78505 -0.00012 0.00000 0.04245 0.04241 0.82747 D35 -1.32757 -0.00042 0.00000 0.05673 0.05670 -1.27088 D36 2.91427 -0.00045 0.00000 0.05886 0.05883 2.97309 D37 2.96448 0.00003 0.00000 0.03560 0.03561 3.00009 D38 0.85185 -0.00027 0.00000 0.04988 0.04989 0.90175 D39 -1.18949 -0.00030 0.00000 0.05201 0.05202 -1.13747 D40 -1.13656 0.00040 0.00000 0.04088 0.04091 -1.09565 D41 3.03400 0.00010 0.00000 0.05516 0.05520 3.08920 D42 0.99266 0.00007 0.00000 0.05730 0.05733 1.04998 D43 -1.05786 0.00051 0.00000 -0.00670 -0.00654 -1.06440 D44 1.92318 0.00148 0.00000 -0.02250 -0.02239 1.90080 D45 3.08986 0.00028 0.00000 0.00351 0.00358 3.09344 D46 -0.21228 0.00125 0.00000 -0.01229 -0.01227 -0.22455 D47 0.95407 0.00068 0.00000 0.00582 0.00586 0.95993 D48 -2.34807 0.00166 0.00000 -0.00998 -0.00999 -2.35806 D49 2.66723 0.00149 0.00000 -0.00363 -0.00372 2.66350 D50 -1.54196 0.00141 0.00000 -0.00644 -0.00651 -1.54847 D51 0.63534 0.00103 0.00000 -0.00437 -0.00451 0.63083 D52 0.71641 0.00134 0.00000 0.00338 0.00339 0.71980 D53 2.79041 0.00127 0.00000 0.00058 0.00060 2.79101 D54 -1.31547 0.00089 0.00000 0.00264 0.00260 -1.31287 D55 -1.44852 0.00183 0.00000 0.00243 0.00242 -1.44610 D56 0.62547 0.00175 0.00000 -0.00037 -0.00036 0.62511 D57 2.80278 0.00137 0.00000 0.00169 0.00163 2.80441 D58 0.12207 -0.00045 0.00000 -0.01015 -0.01013 0.11194 D59 -2.90052 -0.00113 0.00000 0.00141 0.00144 -2.89908 D60 3.00738 0.00061 0.00000 -0.00764 -0.00765 2.99974 D61 -0.01520 -0.00008 0.00000 0.00391 0.00392 -0.01128 D62 2.86346 0.00115 0.00000 0.00108 0.00102 2.86448 D63 -0.26623 0.00103 0.00000 0.00163 0.00158 -0.26465 D64 0.02604 0.00000 0.00000 -0.00296 -0.00296 0.02308 D65 -3.10366 -0.00011 0.00000 -0.00241 -0.00239 -3.10605 D66 -2.98799 -0.00084 0.00000 0.01197 0.01202 -2.97596 D67 0.14235 -0.00088 0.00000 0.01194 0.01198 0.15433 D68 -0.00125 0.00012 0.00000 -0.00342 -0.00343 -0.00468 D69 3.12909 0.00008 0.00000 -0.00345 -0.00347 3.12562 D70 0.57981 -0.00195 0.00000 -0.00705 -0.00710 0.57271 D71 2.81502 -0.00220 0.00000 -0.00636 -0.00636 2.80866 D72 -1.40302 -0.00232 0.00000 -0.00634 -0.00633 -1.40935 D73 -1.42331 -0.00235 0.00000 -0.00665 -0.00669 -1.43000 D74 0.81189 -0.00261 0.00000 -0.00596 -0.00595 0.80595 D75 2.87705 -0.00272 0.00000 -0.00593 -0.00592 2.87112 D76 2.76957 -0.00228 0.00000 -0.00511 -0.00517 2.76440 D77 -1.27841 -0.00254 0.00000 -0.00441 -0.00442 -1.28284 D78 0.78674 -0.00265 0.00000 -0.00439 -0.00440 0.78234 D79 0.01836 -0.00012 0.00000 0.00147 0.00149 0.01984 D80 -3.11325 -0.00008 0.00000 0.00150 0.00152 -3.11173 D81 -0.02694 0.00007 0.00000 0.00073 0.00071 -0.02622 D82 3.10409 0.00018 0.00000 0.00024 0.00021 3.10430 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.123730 0.001800 NO RMS Displacement 0.022925 0.001200 NO Predicted change in Energy= 1.208702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036031 -0.161786 0.140454 2 6 0 0.049306 0.057629 1.684816 3 6 0 2.490034 0.076375 0.700681 4 6 0 1.413571 0.040881 -0.442480 5 1 0 -0.410483 -1.150119 -0.090365 6 1 0 -0.714061 0.567572 -0.285223 7 1 0 1.656114 -0.781745 -1.102639 8 1 0 1.475163 0.955593 -1.019419 9 6 0 0.961139 -1.050704 2.107835 10 6 0 2.161415 -1.095080 1.564373 11 1 0 3.487234 0.073109 0.288249 12 1 0 -0.902655 0.013752 2.190863 13 6 0 2.249568 1.291850 1.658459 14 1 0 2.651114 1.007367 2.622753 15 1 0 2.749501 2.199050 1.345135 16 6 0 0.729174 1.468906 1.780944 17 1 0 0.435954 2.045537 2.647227 18 1 0 0.390377 2.009942 0.905170 19 6 0 2.779008 -2.416043 1.839027 20 6 0 0.680546 -2.346702 2.773960 21 8 0 1.831948 -3.118083 2.590025 22 8 0 3.828055 -2.880060 1.528857 23 8 0 -0.278107 -2.747488 3.350853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562203 0.000000 3 C 2.598380 2.631734 0.000000 4 C 1.575510 2.527229 1.570621 0.000000 5 H 1.081801 2.195751 3.247004 2.206725 0.000000 6 H 1.082999 2.173435 3.388142 2.197488 1.755161 7 H 2.189289 3.325100 2.164199 1.082289 2.330498 8 H 2.208517 3.186266 2.182139 1.083213 2.975370 9 C 2.378047 1.496258 2.363875 2.810757 2.592935 10 C 2.779811 2.409201 1.492066 2.424280 3.058732 11 H 3.534178 3.710793 1.079129 2.198882 4.102661 12 H 2.232941 1.078999 3.706063 3.507155 2.607840 13 C 3.105053 2.522925 1.566059 2.584136 4.012164 14 H 3.840505 2.924233 2.141741 3.444018 4.624838 15 H 3.844995 3.462964 2.233471 3.104508 4.823182 16 C 2.436370 1.569447 2.491333 2.729701 3.414660 17 H 3.373271 2.242212 3.447591 3.810600 4.292212 18 H 2.341584 2.129719 2.861652 2.596206 3.408584 19 C 3.986385 3.687018 2.755265 3.620244 3.936746 20 C 3.496097 2.713947 3.666611 4.072268 3.290367 21 O 4.269593 3.752647 3.769251 4.398883 4.010719 22 O 4.924209 4.788871 3.349131 4.271743 4.855901 23 O 4.129300 3.278957 4.760275 5.002614 3.796195 6 7 8 9 10 6 H 0.000000 7 H 2.847201 0.000000 8 H 2.341433 1.748717 0.000000 9 C 3.339436 3.295827 3.750888 0.000000 10 C 3.801812 2.732483 3.369300 1.318326 0.000000 11 H 4.268986 2.453231 2.556795 3.309834 2.179668 12 H 2.544264 4.245854 4.104509 2.147950 3.318211 13 C 3.617399 3.503662 2.807810 2.711005 2.390410 14 H 4.469245 4.250823 3.827657 2.712345 2.404217 15 H 4.161255 4.009018 2.959938 3.786931 3.353386 16 C 2.676635 3.773553 2.943131 2.551294 2.944868 17 H 3.479393 4.852197 3.963865 3.186452 3.743430 18 H 2.171923 3.664274 2.447949 3.337623 3.634871 19 C 5.061217 3.547566 4.608541 2.289335 1.483846 20 C 4.449328 4.292884 5.091787 1.483936 2.285308 21 O 5.322899 4.373232 5.454375 2.294530 2.291953 22 O 5.983967 4.005624 5.171271 3.449777 2.442356 23 O 4.939709 5.238221 5.990496 2.441291 3.445756 11 12 13 14 15 11 H 0.000000 12 H 4.784829 0.000000 13 C 2.212379 3.442891 0.000000 14 H 2.649876 3.715249 1.082605 0.000000 15 H 2.486138 4.339242 1.082181 1.749885 0.000000 16 C 3.432679 2.224494 1.535562 2.148376 2.191976 17 H 4.331923 2.475539 2.198841 2.446494 2.659231 18 H 3.704381 2.703647 2.130655 3.011010 2.407239 19 C 3.017014 4.425193 3.749851 3.514302 4.641538 20 C 4.462257 2.901426 4.116459 3.893043 5.194803 21 O 4.268705 4.176814 4.526558 4.206119 5.537468 22 O 3.221253 5.584982 4.462426 4.206410 5.195612 23 O 5.613653 3.059426 5.056638 4.817613 6.136574 16 17 18 19 20 16 C 0.000000 17 H 1.081170 0.000000 18 H 1.083735 1.743017 0.000000 19 C 4.392951 5.103801 5.115367 0.000000 20 C 3.943008 4.400870 4.749412 2.298358 0.000000 21 O 4.786563 5.349303 5.586904 1.397777 1.398065 22 O 5.346038 6.084292 6.009886 1.188284 3.426597 23 O 4.610554 4.896740 5.390860 3.426576 1.188466 21 22 23 21 O 0.000000 22 O 2.273143 0.000000 23 O 2.273440 4.494198 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 -1.539039 0.773144 1.382382 2 6 0 -1.114326 1.290344 -0.029213 3 6 0 -1.067970 -1.340874 -0.053097 4 6 0 -1.683455 -0.792637 1.283863 5 1 0 -0.808283 1.047271 2.131476 6 1 0 -2.488339 1.218495 1.653269 7 1 0 -1.156935 -1.256876 2.107640 8 1 0 -2.722855 -1.090961 1.347128 9 6 0 0.218461 0.635793 -0.213687 10 6 0 0.266173 -0.680252 -0.152610 11 1 0 -1.043252 -2.419713 -0.049495 12 1 0 -1.051458 2.364776 -0.105905 13 6 0 -1.831134 -0.770410 -1.295954 14 1 0 -1.122019 -0.760273 -2.113931 15 1 0 -2.679421 -1.369994 -1.599309 16 6 0 -2.222756 0.674462 -0.954003 17 1 0 -2.456016 1.270156 -1.825591 18 1 0 -3.116674 0.636018 -0.342518 19 6 0 1.678017 -1.117321 -0.020457 20 6 0 1.596053 1.177789 -0.110988 21 8 0 2.430986 0.060307 -0.017686 22 8 0 2.167576 -2.195413 0.079884 23 8 0 2.007076 2.292714 -0.089720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866199 0.8021072 0.6130449 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2335570626 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699075522 A.U. after 12 cycles Convg = 0.8331D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002866280 0.001227789 -0.001882261 2 6 0.000853465 0.000641500 0.000602227 3 6 0.002005551 0.000659697 0.002291519 4 6 -0.000650508 -0.000929541 -0.000667948 5 1 0.000489241 -0.000115643 0.000140911 6 1 -0.000223631 -0.000807247 -0.000650097 7 1 -0.000015723 0.000927493 -0.001191755 8 1 -0.000676187 0.000080144 0.000725075 9 6 -0.001788937 -0.002436012 -0.002486852 10 6 -0.004964600 -0.001931024 -0.004575592 11 1 0.000588938 -0.002559401 0.001346768 12 1 -0.001767667 0.000605255 -0.003279286 13 6 0.001355146 -0.002602007 0.001762098 14 1 0.002660430 0.004687527 0.000259378 15 1 -0.002470786 -0.000409184 -0.005173435 16 6 -0.001184081 0.000040573 -0.001527680 17 1 0.002346462 -0.004652224 0.003926115 18 1 -0.002058911 0.004404034 0.004252636 19 6 0.002078506 0.001665894 0.003011122 20 6 0.000664128 0.001640283 0.003436125 21 8 0.000225103 0.000222643 0.000446742 22 8 -0.000186932 -0.000178374 -0.000371511 23 8 -0.000145288 -0.000182177 -0.000394299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173435 RMS 0.002127006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711507 RMS 0.000996601 Search for a saddle point. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 Eigenvalues --- 0.00488 0.00529 0.00665 0.01511 0.01519 Eigenvalues --- 0.02138 0.02315 0.02485 0.03145 0.03276 Eigenvalues --- 0.04573 0.04666 0.04727 0.04801 0.04941 Eigenvalues --- 0.04998 0.05214 0.05756 0.05839 0.06956 Eigenvalues --- 0.07764 0.07768 0.08281 0.08298 0.09000 Eigenvalues --- 0.09198 0.09374 0.09778 0.11032 0.11233 Eigenvalues --- 0.11660 0.12733 0.14436 0.15199 0.21451 Eigenvalues --- 0.22096 0.23099 0.23381 0.23946 0.25055 Eigenvalues --- 0.25591 0.26328 0.27494 0.27803 0.28803 Eigenvalues --- 0.29906 0.33800 0.35221 0.36226 0.36814 Eigenvalues --- 0.36976 0.37125 0.37383 0.37659 0.37802 Eigenvalues --- 0.37838 0.38056 0.38088 0.38309 0.38529 Eigenvalues --- 0.59521 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00571 -0.01036 0.00025 0.00067 0.00003 R6 R7 R8 R9 R10 1 -0.00044 -0.00261 -0.00202 -0.00273 -0.00039 R11 R12 R13 R14 R15 1 0.00485 -0.00154 0.00052 -0.00047 -0.00017 R16 R17 R18 R19 R20 1 -0.00093 -0.00054 0.00023 0.00777 -0.00005 R21 R22 R23 R24 R25 1 0.00002 0.00088 0.00001 -0.00012 0.00003 A1 A2 A3 A4 A5 1 -0.00625 -0.02813 0.03303 -0.00995 0.00856 A6 A7 A8 A9 A10 1 0.00359 -0.02194 0.00172 0.02045 0.00952 A11 A12 A13 A14 A15 1 -0.00606 -0.00458 0.04230 0.00767 -0.05158 A16 A17 A18 A19 A20 1 -0.00723 -0.00270 0.01003 -0.00959 0.02001 A21 A22 A23 A24 A25 1 -0.01810 0.04596 -0.03807 0.00200 -0.00983 A26 A27 A28 A29 A30 1 0.01035 -0.00022 0.01025 -0.00331 0.00078 A31 A32 A33 A34 A35 1 0.00745 -0.00256 -0.00720 0.00449 0.00037 A36 A37 A38 A39 A40 1 -0.00194 0.00293 -0.00447 0.00076 -0.00388 A41 A42 A43 A44 A45 1 0.00828 -0.00254 -0.00062 0.00076 -0.00014 A46 A47 A48 A49 D1 1 -0.00020 0.00027 -0.00004 0.00017 -0.10908 D2 D3 D4 D5 D6 1 -0.10719 -0.11616 -0.14211 -0.14022 -0.14919 D7 D8 D9 D10 D11 1 -0.13396 -0.13208 -0.14105 0.17007 0.23413 D12 D13 D14 D15 D16 1 0.23812 0.21451 0.27857 0.28255 0.21083 D17 D18 D19 D20 D21 1 0.27489 0.27888 -0.01446 -0.01514 -0.02106 D22 D23 D24 D25 D26 1 -0.02174 -0.02438 -0.02506 0.01954 0.02577 D27 D28 D29 D30 D31 1 0.03081 0.00269 0.00892 0.01396 0.00669 D32 D33 D34 D35 D36 1 0.01292 0.01796 -0.14172 -0.19003 -0.19739 D37 D38 D39 D40 D41 1 -0.11900 -0.16731 -0.17467 -0.13832 -0.18663 D42 D43 D44 D45 D46 1 -0.19399 0.02445 0.08921 -0.01088 0.05388 D47 D48 D49 D50 D51 1 -0.01736 0.04740 0.02858 0.03759 0.02799 D52 D53 D54 D55 D56 1 0.00198 0.01099 0.00139 0.00696 0.01597 D57 D58 D59 D60 D61 1 0.00638 0.03126 -0.01597 0.03416 -0.01307 D62 D63 D64 D65 D66 1 0.00815 0.00551 0.00908 0.00645 -0.05101 D67 D68 D69 D70 D71 1 -0.05041 0.01222 0.01283 0.00845 0.00190 D72 D73 D74 D75 D76 1 0.00191 0.00331 -0.00324 -0.00323 -0.00135 D77 D78 D79 D80 D81 1 -0.00790 -0.00789 -0.00625 -0.00679 -0.00109 D82 1 0.00126 RFO step: Lambda0=5.800960710D-03 Lambda=-9.19762414D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.02342583 RMS(Int)= 0.00046098 Iteration 2 RMS(Cart)= 0.00052310 RMS(Int)= 0.00007535 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95214 0.00196 0.00000 -0.00160 -0.00159 2.95055 R2 2.97728 -0.00108 0.00000 0.00153 0.00157 2.97885 R3 2.04431 -0.00009 0.00000 -0.00005 -0.00005 2.04426 R4 2.04657 -0.00015 0.00000 -0.00026 -0.00026 2.04631 R5 2.82752 0.00015 0.00000 -0.00077 -0.00077 2.82675 R6 2.03901 0.00000 0.00000 0.00020 0.00020 2.03921 R7 2.96583 0.00025 0.00000 -0.00014 -0.00016 2.96566 R8 2.96804 0.00136 0.00000 -0.00047 -0.00047 2.96758 R9 2.81960 0.00006 0.00000 0.00070 0.00069 2.82029 R10 2.03926 0.00004 0.00000 0.00019 0.00019 2.03945 R11 2.95942 0.00055 0.00000 -0.00257 -0.00257 2.95685 R12 2.04523 0.00002 0.00000 0.00044 0.00044 2.04567 R13 2.04698 -0.00036 0.00000 -0.00016 -0.00016 2.04682 R14 2.49127 0.00015 0.00000 -0.00023 -0.00024 2.49103 R15 2.80423 -0.00002 0.00000 0.00001 0.00001 2.80424 R16 2.80406 -0.00008 0.00000 0.00025 0.00025 2.80431 R17 2.04583 -0.00001 0.00000 0.00021 0.00021 2.04604 R18 2.04503 0.00001 0.00000 0.00007 0.00007 2.04509 R19 2.90179 0.00080 0.00000 0.00005 0.00002 2.90181 R20 2.04311 0.00003 0.00000 0.00008 0.00008 2.04320 R21 2.04796 -0.00059 0.00000 -0.00006 -0.00006 2.04790 R22 2.64141 -0.00001 0.00000 -0.00017 -0.00016 2.64126 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64196 0.00002 0.00000 0.00014 0.00015 2.64211 R25 2.24587 -0.00001 0.00000 -0.00003 -0.00003 2.24585 A1 1.87281 0.00031 0.00000 0.00357 0.00313 1.87594 A2 1.93709 -0.00014 0.00000 0.00721 0.00731 1.94440 A3 1.90517 0.00034 0.00000 -0.00972 -0.00958 1.89559 A4 1.93591 -0.00041 0.00000 0.00233 0.00241 1.93832 A5 1.92194 0.00000 0.00000 -0.00216 -0.00204 1.91990 A6 1.89094 -0.00008 0.00000 -0.00147 -0.00152 1.88942 A7 1.78108 0.00032 0.00000 0.00920 0.00911 1.79020 A8 1.99296 -0.00016 0.00000 -0.00233 -0.00221 1.99075 A9 1.78289 0.00087 0.00000 -0.00342 -0.00353 1.77936 A10 1.95513 0.00020 0.00000 -0.00191 -0.00191 1.95322 A11 1.96576 -0.00087 0.00000 -0.00146 -0.00139 1.96437 A12 1.97146 -0.00028 0.00000 0.00051 0.00050 1.97195 A13 1.82619 0.00039 0.00000 -0.00996 -0.01006 1.81613 A14 1.93382 0.00004 0.00000 -0.00147 -0.00137 1.93244 A15 1.93632 0.00022 0.00000 0.01342 0.01333 1.94965 A16 2.00687 -0.00008 0.00000 0.00065 0.00063 2.00749 A17 1.79417 -0.00069 0.00000 0.00117 0.00127 1.79544 A18 1.95841 0.00011 0.00000 -0.00333 -0.00336 1.95506 A19 1.94358 0.00003 0.00000 0.00240 0.00190 1.94548 A20 1.91145 0.00007 0.00000 -0.00560 -0.00552 1.90593 A21 1.93693 -0.00037 0.00000 0.00501 0.00507 1.94201 A22 1.88340 0.00041 0.00000 -0.01231 -0.01218 1.87122 A23 1.90668 0.00006 0.00000 0.01072 0.01081 1.91749 A24 1.87992 -0.00018 0.00000 -0.00081 -0.00083 1.87909 A25 2.05243 -0.00008 0.00000 0.00208 0.00198 2.05441 A26 2.28976 0.00041 0.00000 0.00004 0.00009 2.28984 A27 1.90478 -0.00004 0.00000 0.00030 0.00031 1.90509 A28 1.99623 0.00036 0.00000 -0.00143 -0.00152 1.99472 A29 2.36658 -0.00026 0.00000 0.00049 0.00054 2.36713 A30 1.90986 0.00003 0.00000 -0.00021 -0.00021 1.90965 A31 1.85860 0.00007 0.00000 -0.00085 -0.00083 1.85777 A32 1.98519 -0.00032 0.00000 -0.00176 -0.00169 1.98350 A33 1.86534 0.00047 0.00000 0.00456 0.00440 1.86975 A34 1.88266 0.00006 0.00000 -0.00111 -0.00114 1.88151 A35 1.90339 0.00017 0.00000 0.00093 0.00101 1.90440 A36 1.96475 -0.00041 0.00000 -0.00164 -0.00164 1.96311 A37 1.89689 0.00010 0.00000 0.00118 0.00113 1.89801 A38 1.99455 -0.00022 0.00000 -0.00112 -0.00108 1.99346 A39 1.83796 0.00022 0.00000 0.00129 0.00129 1.83925 A40 1.97570 -0.00007 0.00000 -0.00164 -0.00159 1.97412 A41 1.87825 0.00015 0.00000 -0.00052 -0.00055 1.87770 A42 1.87177 -0.00014 0.00000 0.00103 0.00102 1.87279 A43 1.83855 -0.00002 0.00000 0.00007 0.00007 1.83862 A44 2.30064 0.00003 0.00000 -0.00015 -0.00015 2.30050 A45 2.14394 0.00000 0.00000 0.00008 0.00008 2.14402 A46 1.84116 -0.00002 0.00000 -0.00017 -0.00017 1.84099 A47 2.29821 0.00004 0.00000 0.00012 0.00012 2.29833 A48 2.14375 -0.00002 0.00000 0.00005 0.00005 2.14380 A49 1.93005 0.00005 0.00000 0.00005 0.00005 1.93010 D1 -1.10074 0.00052 0.00000 0.03523 0.03523 -1.06551 D2 3.06928 0.00016 0.00000 0.03274 0.03275 3.10203 D3 0.93506 0.00000 0.00000 0.03566 0.03566 0.97072 D4 1.01697 0.00013 0.00000 0.04468 0.04466 1.06164 D5 -1.09619 -0.00023 0.00000 0.04220 0.04218 -1.05401 D6 3.05277 -0.00039 0.00000 0.04512 0.04510 3.09787 D7 3.09997 0.00016 0.00000 0.04112 0.04115 3.14112 D8 0.98681 -0.00021 0.00000 0.03864 0.03867 1.02547 D9 -1.14742 -0.00036 0.00000 0.04156 0.04158 -1.10583 D10 0.21615 -0.00034 0.00000 -0.05267 -0.05268 0.16347 D11 2.29787 0.00023 0.00000 -0.07009 -0.07013 2.22774 D12 -1.91204 -0.00018 0.00000 -0.07155 -0.07154 -1.98358 D13 -1.90230 -0.00012 0.00000 -0.06518 -0.06515 -1.96746 D14 0.17941 0.00045 0.00000 -0.08260 -0.08260 0.09681 D15 2.25268 0.00004 0.00000 -0.08407 -0.08401 2.16868 D16 2.28783 0.00025 0.00000 -0.06343 -0.06347 2.22436 D17 -1.91364 0.00082 0.00000 -0.08086 -0.08092 -1.99456 D18 0.15963 0.00041 0.00000 -0.08232 -0.08233 0.07731 D19 1.01239 -0.00042 0.00000 0.00236 0.00221 1.01461 D20 -1.80851 -0.00163 0.00000 -0.00823 -0.00833 -1.81684 D21 -3.13163 -0.00031 0.00000 0.00427 0.00422 -3.12741 D22 0.33066 -0.00152 0.00000 -0.00632 -0.00633 0.32433 D23 -0.88644 -0.00126 0.00000 0.00209 0.00209 -0.88435 D24 2.57584 -0.00248 0.00000 -0.00850 -0.00846 2.56739 D25 -1.45348 0.00189 0.00000 0.00493 0.00507 -1.44840 D26 2.60445 0.00207 0.00000 0.00702 0.00711 2.61155 D27 0.55494 0.00222 0.00000 0.00552 0.00560 0.56054 D28 0.44422 0.00239 0.00000 0.01317 0.01318 0.45739 D29 -1.78105 0.00256 0.00000 0.01525 0.01521 -1.76584 D30 2.45263 0.00271 0.00000 0.01376 0.01371 2.46633 D31 2.68087 0.00167 0.00000 0.00969 0.00975 2.69062 D32 0.45561 0.00185 0.00000 0.01178 0.01179 0.46739 D33 -1.59390 0.00199 0.00000 0.01029 0.01028 -1.58362 D34 0.82747 -0.00032 0.00000 0.04079 0.04075 0.86821 D35 -1.27088 -0.00068 0.00000 0.05413 0.05411 -1.21677 D36 2.97309 -0.00073 0.00000 0.05616 0.05611 3.02920 D37 3.00009 -0.00015 0.00000 0.03436 0.03436 3.03445 D38 0.90175 -0.00051 0.00000 0.04771 0.04772 0.94947 D39 -1.13747 -0.00055 0.00000 0.04973 0.04973 -1.08774 D40 -1.09565 0.00019 0.00000 0.03884 0.03886 -1.05678 D41 3.08920 -0.00018 0.00000 0.05218 0.05222 3.14142 D42 1.04998 -0.00022 0.00000 0.05420 0.05423 1.10421 D43 -1.06440 0.00054 0.00000 -0.00418 -0.00402 -1.06843 D44 1.90080 0.00160 0.00000 -0.01379 -0.01368 1.88711 D45 3.09344 0.00026 0.00000 0.00434 0.00440 3.09784 D46 -0.22455 0.00131 0.00000 -0.00527 -0.00526 -0.22980 D47 0.95993 0.00065 0.00000 0.00729 0.00732 0.96725 D48 -2.35806 0.00170 0.00000 -0.00233 -0.00234 -2.36040 D49 2.66350 0.00151 0.00000 0.00581 0.00573 2.66923 D50 -1.54847 0.00145 0.00000 0.00286 0.00280 -1.54568 D51 0.63083 0.00106 0.00000 0.00296 0.00284 0.63367 D52 0.71980 0.00133 0.00000 0.01130 0.01131 0.73111 D53 2.79101 0.00127 0.00000 0.00835 0.00838 2.79939 D54 -1.31287 0.00088 0.00000 0.00845 0.00842 -1.30445 D55 -1.44610 0.00181 0.00000 0.01159 0.01157 -1.43453 D56 0.62511 0.00175 0.00000 0.00863 0.00864 0.63375 D57 2.80441 0.00136 0.00000 0.00874 0.00869 2.81310 D58 0.11194 -0.00040 0.00000 -0.01142 -0.01141 0.10052 D59 -2.89908 -0.00114 0.00000 -0.00442 -0.00439 -2.90347 D60 2.99974 0.00065 0.00000 -0.00317 -0.00318 2.99656 D61 -0.01128 -0.00009 0.00000 0.00384 0.00385 -0.00744 D62 2.86448 0.00114 0.00000 0.00690 0.00684 2.87132 D63 -0.26465 0.00102 0.00000 0.00709 0.00704 -0.25761 D64 0.02308 0.00002 0.00000 -0.00328 -0.00327 0.01981 D65 -3.10605 -0.00010 0.00000 -0.00309 -0.00307 -3.10912 D66 -2.97596 -0.00091 0.00000 0.00639 0.00643 -2.96953 D67 0.15433 -0.00094 0.00000 0.00657 0.00661 0.16094 D68 -0.00468 0.00014 0.00000 -0.00298 -0.00300 -0.00768 D69 3.12562 0.00010 0.00000 -0.00280 -0.00282 3.12280 D70 0.57271 -0.00191 0.00000 -0.01651 -0.01656 0.55615 D71 2.80866 -0.00217 0.00000 -0.01830 -0.01830 2.79036 D72 -1.40935 -0.00228 0.00000 -0.01834 -0.01833 -1.42769 D73 -1.43000 -0.00231 0.00000 -0.01835 -0.01839 -1.44839 D74 0.80595 -0.00258 0.00000 -0.02014 -0.02013 0.78582 D75 2.87112 -0.00269 0.00000 -0.02018 -0.02016 2.85096 D76 2.76440 -0.00225 0.00000 -0.01654 -0.01660 2.74780 D77 -1.28284 -0.00251 0.00000 -0.01833 -0.01834 -1.30118 D78 0.78234 -0.00262 0.00000 -0.01837 -0.01838 0.76396 D79 0.01984 -0.00012 0.00000 0.00083 0.00085 0.02069 D80 -3.11173 -0.00009 0.00000 0.00067 0.00069 -3.11104 D81 -0.02622 0.00007 0.00000 0.00133 0.00132 -0.02490 D82 3.10430 0.00017 0.00000 0.00116 0.00114 3.10544 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.112848 0.001800 NO RMS Displacement 0.023399 0.001200 NO Predicted change in Energy=-1.643606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039449 -0.142828 0.137033 2 6 0 0.047724 0.054434 1.683430 3 6 0 2.488997 0.082287 0.701935 4 6 0 1.416990 0.018985 -0.443869 5 1 0 -0.453148 -1.110103 -0.114892 6 1 0 -0.688618 0.620904 -0.272696 7 1 0 1.653519 -0.841461 -1.056679 8 1 0 1.494780 0.899578 -1.069712 9 6 0 0.961454 -1.053489 2.101966 10 6 0 2.165351 -1.090502 1.566325 11 1 0 3.487063 0.085097 0.291336 12 1 0 -0.904818 0.003112 2.187902 13 6 0 2.244214 1.297301 1.656979 14 1 0 2.657683 1.019603 2.618334 15 1 0 2.734571 2.207181 1.336260 16 6 0 0.724069 1.466306 1.793295 17 1 0 0.436629 2.028694 2.670861 18 1 0 0.377252 2.019265 0.928215 19 6 0 2.786739 -2.410004 1.840152 20 6 0 0.683878 -2.351233 2.765963 21 8 0 1.839382 -3.117434 2.585542 22 8 0 3.838815 -2.869187 1.533067 23 8 0 -0.275194 -2.756751 3.338808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561364 0.000000 3 C 2.600545 2.631335 0.000000 4 C 1.576340 2.530128 1.570373 0.000000 5 H 1.081773 2.200224 3.277990 2.209182 0.000000 6 H 1.082860 2.165529 3.367084 2.196632 1.754063 7 H 2.186133 3.299910 2.155008 1.082520 2.323183 8 H 2.212849 3.223046 2.189786 1.083131 2.957181 9 C 2.385807 1.495851 2.362935 2.799820 2.630354 10 C 2.793225 2.410173 1.492432 2.414930 3.111818 11 H 3.537238 3.710515 1.079229 2.197748 4.137486 12 H 2.230745 1.079103 3.705719 3.509596 2.597328 13 C 3.098278 2.523882 1.564700 2.594600 4.026273 14 H 3.844817 2.935554 2.140000 3.452193 4.656548 15 H 3.828300 3.460346 2.231109 3.113371 4.824082 16 C 2.432175 1.569361 2.494303 2.753140 3.415391 17 H 3.370822 2.241421 3.446358 3.834264 4.290008 18 H 2.339713 2.130610 2.874466 2.639089 3.401556 19 C 4.003503 3.687848 2.756031 3.604574 4.001100 20 C 3.508778 2.713633 3.666154 4.056896 3.336548 21 O 4.286430 3.752945 3.769376 4.380967 4.071537 22 O 4.941950 4.789837 3.350222 4.256178 4.922508 23 O 4.139991 3.278309 4.759621 4.987669 3.830294 6 7 8 9 10 6 H 0.000000 7 H 2.870322 0.000000 8 H 2.340965 1.748309 0.000000 9 C 3.341459 3.240517 3.762771 0.000000 10 C 3.802111 2.684054 3.370278 1.318199 0.000000 11 H 4.247533 2.457140 2.546570 3.309602 2.180495 12 H 2.546164 4.217310 4.144125 2.146337 3.317874 13 C 3.575284 3.505305 2.855639 2.714719 2.390824 14 H 4.440128 4.240003 3.868905 2.727918 2.408662 15 H 4.101614 4.023562 3.005929 3.789752 3.354349 16 C 2.641724 3.783123 3.018606 2.549705 2.943820 17 H 3.451461 4.859338 4.048021 3.177882 3.733344 18 H 2.129244 3.708425 2.548388 3.340779 3.643506 19 C 5.072340 3.483697 4.592363 2.289180 1.483978 20 C 4.466631 4.222820 5.092910 1.483941 2.285461 21 O 5.341861 4.298881 5.442059 2.294444 2.292054 22 O 5.994928 3.948921 5.145148 3.449581 2.442398 23 O 4.962099 5.168034 5.994713 2.441347 3.445916 11 12 13 14 15 11 H 0.000000 12 H 4.784591 0.000000 13 C 2.208867 3.445752 0.000000 14 H 2.641230 3.729603 1.082717 0.000000 15 H 2.482207 4.339167 1.082217 1.749276 0.000000 16 C 3.434786 2.224843 1.535573 2.149208 2.190867 17 H 4.329533 2.477037 2.197784 2.440103 2.663373 18 H 3.717196 2.700998 2.130229 3.009351 2.399744 19 C 3.019076 4.423986 3.751266 3.519151 4.644893 20 C 4.462884 2.898457 4.120230 3.908994 5.198897 21 O 4.270181 4.174514 4.529459 4.217317 5.541985 22 O 3.223883 5.583992 4.462928 4.206609 5.198807 23 O 5.614069 3.055790 5.060760 4.835462 6.140806 16 17 18 19 20 16 C 0.000000 17 H 1.081215 0.000000 18 H 1.083701 1.743683 0.000000 19 C 4.391194 5.090691 5.124030 0.000000 20 C 3.939709 4.387931 4.751062 2.298391 0.000000 21 O 4.783540 5.334569 5.591980 1.397693 1.398144 22 O 5.344704 6.071135 6.020401 1.188282 3.426650 23 O 4.606663 4.883986 5.389524 3.426606 1.188451 21 22 23 21 O 0.000000 22 O 2.273116 0.000000 23 O 2.273529 4.494263 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 -1.561123 0.773308 1.375768 2 6 0 -1.118816 1.287097 -0.030732 3 6 0 -1.065052 -1.343612 -0.050906 4 6 0 -1.658062 -0.798075 1.296982 5 1 0 -0.866178 1.081768 2.145273 6 1 0 -2.532024 1.193160 1.607418 7 1 0 -1.077191 -1.231391 2.101144 8 1 0 -2.681052 -1.134871 1.412015 9 6 0 0.215710 0.635697 -0.210423 10 6 0 0.267801 -0.680317 -0.155283 11 1 0 -1.038987 -2.422521 -0.047644 12 1 0 -1.055918 2.361674 -0.106827 13 6 0 -1.833390 -0.779188 -1.291619 14 1 0 -1.129725 -0.780578 -2.114498 15 1 0 -2.685615 -1.378701 -1.584005 16 6 0 -2.220106 0.670140 -0.963158 17 1 0 -2.438715 1.260612 -1.842121 18 1 0 -3.121603 0.640344 -0.362472 19 6 0 1.681171 -1.112953 -0.023370 20 6 0 1.591657 1.182099 -0.108952 21 8 0 2.430256 0.067044 -0.018350 22 8 0 2.174129 -2.189660 0.075159 23 8 0 1.999148 2.298282 -0.086577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846063 0.8022515 0.6131502 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0746953258 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699257535 A.U. after 12 cycles Convg = 0.6995D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002872672 0.001628080 -0.002030323 2 6 0.000727801 0.000781293 0.000623436 3 6 0.002212430 0.000450413 0.002323136 4 6 -0.000759678 -0.001401792 -0.000676007 5 1 0.001015175 -0.000477823 0.000611514 6 1 -0.000597527 -0.001295573 -0.001076980 7 1 -0.000013249 0.001339529 -0.001921259 8 1 -0.000785964 0.000606710 0.001413560 9 6 -0.001910427 -0.002459664 -0.002266578 10 6 -0.005142686 -0.001900972 -0.004619522 11 1 0.000586736 -0.002849435 0.001307853 12 1 -0.001754549 0.000898971 -0.003234638 13 6 0.001499246 -0.002267701 0.001541884 14 1 0.002521585 0.004555643 0.000199178 15 1 -0.002457038 -0.000431458 -0.005001868 16 6 -0.000991731 0.000035982 -0.001302629 17 1 0.002336734 -0.004555993 0.003724580 18 1 -0.002022181 0.004180408 0.004265923 19 6 0.002105751 0.001704415 0.003071069 20 6 0.000660139 0.001601918 0.003361115 21 8 0.000223513 0.000222578 0.000451015 22 8 -0.000192575 -0.000182864 -0.000375561 23 8 -0.000134175 -0.000182663 -0.000388895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142686 RMS 0.002142023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002670246 RMS 0.000999524 Search for a saddle point. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 73 74 75 76 77 78 79 80 81 82 Eigenvalues --- 0.00446 0.00525 0.00663 0.01511 0.01519 Eigenvalues --- 0.02138 0.02309 0.02484 0.03145 0.03273 Eigenvalues --- 0.04572 0.04666 0.04725 0.04800 0.04943 Eigenvalues --- 0.04997 0.05220 0.05757 0.05839 0.06956 Eigenvalues --- 0.07766 0.07769 0.08282 0.08298 0.09004 Eigenvalues --- 0.09204 0.09376 0.09780 0.11034 0.11235 Eigenvalues --- 0.11660 0.12731 0.14441 0.15207 0.21447 Eigenvalues --- 0.22111 0.23101 0.23427 0.23962 0.25130 Eigenvalues --- 0.25593 0.26344 0.27516 0.27822 0.28876 Eigenvalues --- 0.29919 0.33808 0.35230 0.36228 0.36814 Eigenvalues --- 0.36976 0.37125 0.37382 0.37664 0.37802 Eigenvalues --- 0.37839 0.38057 0.38088 0.38309 0.38529 Eigenvalues --- 0.59558 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00450 -0.00269 0.00017 0.00088 0.00366 R6 R7 R8 R9 R10 1 -0.00071 0.00233 0.00300 -0.00201 -0.00068 R11 R12 R13 R14 R15 1 0.00929 -0.00134 0.00053 0.00102 -0.00007 R16 R17 R18 R19 R20 1 -0.00080 -0.00068 -0.00024 -0.00290 -0.00030 R21 R22 R23 R24 R25 1 0.00021 0.00050 0.00001 -0.00048 0.00012 A1 A2 A3 A4 A5 1 -0.01180 -0.02153 0.02998 -0.00671 0.00565 A6 A7 A8 A9 A10 1 0.00546 -0.03265 0.00925 0.00788 0.00482 A11 A12 A13 A14 A15 1 0.00831 0.00013 0.02936 0.00259 -0.03884 A16 A17 A18 A19 A20 1 0.00020 -0.00601 0.01137 -0.00339 0.01635 A21 A22 A23 A24 A25 1 -0.01558 0.03578 -0.03338 0.00286 -0.00476 A26 A27 A28 A29 A30 1 -0.00412 -0.00113 0.00270 -0.00060 0.00068 A31 A32 A33 A34 A35 1 0.00152 0.00892 -0.01864 0.00325 -0.00375 A36 A37 A38 A39 A40 1 0.00806 -0.00600 0.00638 -0.00452 0.00832 A41 A42 A43 A44 A45 1 -0.00070 -0.00472 -0.00018 0.00043 -0.00026 A46 A47 A48 A49 D1 1 0.00071 -0.00059 -0.00012 -0.00022 -0.11847 D2 D3 D4 D5 D6 1 -0.10779 -0.11806 -0.14777 -0.13709 -0.14736 D7 D8 D9 D10 D11 1 -0.13496 -0.12428 -0.13455 0.17418 0.22665 D12 D13 D14 D15 D16 1 0.23104 0.21258 0.26504 0.26944 0.20637 D17 D18 D19 D20 D21 1 0.25883 0.26323 -0.00349 0.04155 -0.01016 D22 D23 D24 D25 D26 1 0.03488 0.00113 0.04618 -0.03439 -0.04551 D27 D28 D29 D30 D31 1 -0.04026 -0.06462 -0.07574 -0.07049 -0.05068 D32 D33 D34 D35 D36 1 -0.06180 -0.05655 -0.13042 -0.17083 -0.17664 D37 D38 D39 D40 D41 1 -0.11034 -0.15075 -0.15655 -0.12259 -0.16300 D42 D43 D44 D45 D46 1 -0.16880 0.00867 0.03083 -0.01517 0.00698 D47 D48 D49 D50 D51 1 -0.02520 -0.00304 -0.04004 -0.02992 -0.02743 D52 D53 D54 D55 D56 1 -0.05518 -0.04506 -0.04257 -0.05782 -0.04769 D57 D58 D59 D60 D61 1 -0.04520 0.03995 0.02377 0.00392 -0.01226 D62 D63 D64 D65 D66 1 -0.03156 -0.03173 0.01102 0.01085 -0.01259 D67 D68 D69 D70 D71 1 -0.01364 0.00897 0.00793 0.07661 0.08660 D72 D73 D74 D75 D76 1 0.08521 0.08649 0.09648 0.09509 0.07983 D77 D78 D79 D80 D81 1 0.08982 0.08843 -0.00174 -0.00081 -0.00517 D82 1 -0.00503 RFO step: Lambda0=4.892211675D-03 Lambda=-9.30065205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.02316734 RMS(Int)= 0.00047445 Iteration 2 RMS(Cart)= 0.00053772 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95055 0.00208 0.00000 0.00154 0.00156 2.95211 R2 2.97885 -0.00115 0.00000 -0.00209 -0.00205 2.97680 R3 2.04426 -0.00010 0.00000 0.00006 0.00006 2.04432 R4 2.04631 -0.00015 0.00000 0.00024 0.00024 2.04655 R5 2.82675 0.00016 0.00000 0.00051 0.00050 2.82725 R6 2.03921 -0.00001 0.00000 -0.00017 -0.00017 2.03904 R7 2.96566 0.00027 0.00000 -0.00007 -0.00009 2.96557 R8 2.96758 0.00144 0.00000 0.00006 0.00007 2.96764 R9 2.82029 0.00007 0.00000 -0.00074 -0.00074 2.81954 R10 2.03945 0.00004 0.00000 -0.00016 -0.00016 2.03929 R11 2.95685 0.00062 0.00000 0.00219 0.00219 2.95905 R12 2.04567 0.00002 0.00000 -0.00044 -0.00044 2.04522 R13 2.04682 -0.00038 0.00000 0.00016 0.00016 2.04698 R14 2.49103 0.00019 0.00000 0.00007 0.00006 2.49109 R15 2.80424 -0.00002 0.00000 -0.00004 -0.00004 2.80420 R16 2.80431 -0.00008 0.00000 -0.00027 -0.00027 2.80404 R17 2.04604 -0.00003 0.00000 -0.00020 -0.00020 2.04584 R18 2.04509 0.00001 0.00000 0.00000 0.00000 2.04509 R19 2.90181 0.00080 0.00000 0.00088 0.00085 2.90267 R20 2.04320 0.00003 0.00000 -0.00005 -0.00005 2.04315 R21 2.04790 -0.00063 0.00000 0.00004 0.00004 2.04794 R22 2.64126 -0.00001 0.00000 0.00021 0.00022 2.64148 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64211 0.00002 0.00000 -0.00009 -0.00009 2.64202 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87594 0.00032 0.00000 -0.00226 -0.00270 1.87324 A2 1.94440 -0.00017 0.00000 -0.00782 -0.00772 1.93668 A3 1.89559 0.00039 0.00000 0.00958 0.00971 1.90530 A4 1.93832 -0.00045 0.00000 -0.00269 -0.00261 1.93571 A5 1.91990 0.00001 0.00000 0.00211 0.00222 1.92213 A6 1.88942 -0.00007 0.00000 0.00144 0.00139 1.89081 A7 1.79020 0.00027 0.00000 -0.00813 -0.00822 1.78198 A8 1.99075 -0.00013 0.00000 0.00149 0.00162 1.99237 A9 1.77936 0.00092 0.00000 0.00451 0.00440 1.78376 A10 1.95322 0.00021 0.00000 0.00228 0.00227 1.95549 A11 1.96437 -0.00088 0.00000 0.00015 0.00023 1.96460 A12 1.97195 -0.00030 0.00000 -0.00075 -0.00077 1.97119 A13 1.81613 0.00044 0.00000 0.01127 0.01116 1.82729 A14 1.93244 0.00005 0.00000 0.00148 0.00158 1.93402 A15 1.94965 0.00015 0.00000 -0.01395 -0.01404 1.93561 A16 2.00749 -0.00008 0.00000 -0.00113 -0.00116 2.00633 A17 1.79544 -0.00073 0.00000 -0.00141 -0.00130 1.79415 A18 1.95506 0.00015 0.00000 0.00335 0.00332 1.95838 A19 1.94548 0.00002 0.00000 -0.00152 -0.00203 1.94345 A20 1.90593 0.00010 0.00000 0.00555 0.00564 1.91157 A21 1.94201 -0.00042 0.00000 -0.00525 -0.00519 1.93682 A22 1.87122 0.00048 0.00000 0.01251 0.01264 1.88386 A23 1.91749 0.00003 0.00000 -0.01112 -0.01103 1.90646 A24 1.87909 -0.00019 0.00000 0.00074 0.00073 1.87982 A25 2.05441 -0.00010 0.00000 -0.00221 -0.00230 2.05211 A26 2.28984 0.00042 0.00000 0.00117 0.00122 2.29106 A27 1.90509 -0.00005 0.00000 -0.00021 -0.00019 1.90489 A28 1.99472 0.00037 0.00000 0.00217 0.00208 1.99680 A29 2.36713 -0.00026 0.00000 -0.00059 -0.00056 2.36657 A30 1.90965 0.00002 0.00000 0.00024 0.00023 1.90989 A31 1.85777 0.00007 0.00000 0.00144 0.00146 1.85922 A32 1.98350 -0.00032 0.00000 0.00080 0.00087 1.98437 A33 1.86975 0.00047 0.00000 -0.00375 -0.00389 1.86585 A34 1.88151 0.00008 0.00000 0.00120 0.00118 1.88269 A35 1.90440 0.00014 0.00000 -0.00056 -0.00047 1.90393 A36 1.96311 -0.00039 0.00000 0.00087 0.00086 1.96397 A37 1.89801 0.00008 0.00000 -0.00036 -0.00040 1.89762 A38 1.99346 -0.00021 0.00000 0.00020 0.00023 1.99370 A39 1.83925 0.00020 0.00000 -0.00062 -0.00063 1.83862 A40 1.97412 -0.00003 0.00000 0.00055 0.00060 1.97472 A41 1.87770 0.00014 0.00000 0.00129 0.00126 1.87896 A42 1.87279 -0.00014 0.00000 -0.00107 -0.00107 1.87172 A43 1.83862 -0.00002 0.00000 -0.00013 -0.00014 1.83848 A44 2.30050 0.00003 0.00000 0.00020 0.00020 2.30069 A45 2.14402 -0.00001 0.00000 -0.00006 -0.00006 2.14396 A46 1.84099 -0.00001 0.00000 0.00007 0.00006 1.84105 A47 2.29833 0.00004 0.00000 -0.00004 -0.00003 2.29830 A48 2.14380 -0.00003 0.00000 -0.00003 -0.00002 2.14377 A49 1.93010 0.00006 0.00000 0.00000 0.00000 1.93010 D1 -1.06551 0.00038 0.00000 -0.03479 -0.03478 -1.10029 D2 3.10203 0.00002 0.00000 -0.03301 -0.03301 3.06902 D3 0.97072 -0.00015 0.00000 -0.03586 -0.03585 0.93487 D4 1.06164 -0.00007 0.00000 -0.04441 -0.04443 1.01721 D5 -1.05401 -0.00043 0.00000 -0.04263 -0.04265 -1.09667 D6 3.09787 -0.00061 0.00000 -0.04548 -0.04550 3.05237 D7 3.14112 -0.00001 0.00000 -0.04127 -0.04124 3.09988 D8 1.02547 -0.00037 0.00000 -0.03949 -0.03946 0.98601 D9 -1.10583 -0.00055 0.00000 -0.04234 -0.04231 -1.14815 D10 0.16347 -0.00011 0.00000 0.05277 0.05275 0.21622 D11 2.22774 0.00056 0.00000 0.07080 0.07076 2.29851 D12 -1.98358 0.00014 0.00000 0.07204 0.07206 -1.91152 D13 -1.96746 0.00017 0.00000 0.06554 0.06557 -1.90189 D14 0.09681 0.00084 0.00000 0.08358 0.08358 0.18039 D15 2.16868 0.00042 0.00000 0.08481 0.08488 2.25355 D16 2.22436 0.00054 0.00000 0.06410 0.06406 2.28842 D17 -1.99456 0.00121 0.00000 0.08213 0.08207 -1.91249 D18 0.07731 0.00079 0.00000 0.08337 0.08337 0.16067 D19 1.01461 -0.00045 0.00000 -0.00273 -0.00288 1.01172 D20 -1.81684 -0.00161 0.00000 0.00301 0.00291 -1.81393 D21 -3.12741 -0.00033 0.00000 -0.00480 -0.00486 -3.13226 D22 0.32433 -0.00149 0.00000 0.00095 0.00094 0.32527 D23 -0.88435 -0.00130 0.00000 -0.00378 -0.00378 -0.88814 D24 2.56739 -0.00246 0.00000 0.00197 0.00201 2.56940 D25 -1.44840 0.00192 0.00000 -0.00198 -0.00184 -1.45024 D26 2.61155 0.00206 0.00000 -0.00257 -0.00249 2.60906 D27 0.56054 0.00222 0.00000 -0.00097 -0.00089 0.55965 D28 0.45739 0.00237 0.00000 -0.00891 -0.00890 0.44850 D29 -1.76584 0.00251 0.00000 -0.00950 -0.00955 -1.77539 D30 2.46633 0.00267 0.00000 -0.00790 -0.00795 2.45839 D31 2.69062 0.00165 0.00000 -0.00628 -0.00622 2.68441 D32 0.46739 0.00179 0.00000 -0.00687 -0.00687 0.46053 D33 -1.58362 0.00195 0.00000 -0.00527 -0.00527 -1.58889 D34 0.86821 -0.00049 0.00000 -0.04184 -0.04187 0.82634 D35 -1.21677 -0.00094 0.00000 -0.05557 -0.05560 -1.27236 D36 3.02920 -0.00099 0.00000 -0.05758 -0.05762 2.97158 D37 3.03445 -0.00029 0.00000 -0.03531 -0.03531 2.99914 D38 0.94947 -0.00073 0.00000 -0.04904 -0.04903 0.90044 D39 -1.08774 -0.00079 0.00000 -0.05106 -0.05106 -1.13880 D40 -1.05678 0.00006 0.00000 -0.04026 -0.04022 -1.09700 D41 3.14142 -0.00038 0.00000 -0.05399 -0.05394 3.08748 D42 1.10421 -0.00044 0.00000 -0.05600 -0.05597 1.04824 D43 -1.06843 0.00057 0.00000 0.00508 0.00523 -1.06319 D44 1.88711 0.00166 0.00000 0.01960 0.01971 1.90682 D45 3.09784 0.00024 0.00000 -0.00398 -0.00392 3.09393 D46 -0.22980 0.00134 0.00000 0.01054 0.01056 -0.21925 D47 0.96725 0.00061 0.00000 -0.00652 -0.00648 0.96077 D48 -2.36040 0.00170 0.00000 0.00800 0.00799 -2.35240 D49 2.66923 0.00146 0.00000 -0.00093 -0.00103 2.66820 D50 -1.54568 0.00142 0.00000 0.00196 0.00189 -1.54379 D51 0.63367 0.00105 0.00000 0.00082 0.00068 0.63436 D52 0.73111 0.00127 0.00000 -0.00759 -0.00758 0.72353 D53 2.79939 0.00123 0.00000 -0.00469 -0.00466 2.79473 D54 -1.30445 0.00085 0.00000 -0.00584 -0.00587 -1.31032 D55 -1.43453 0.00176 0.00000 -0.00715 -0.00717 -1.44170 D56 0.63375 0.00171 0.00000 -0.00426 -0.00425 0.62950 D57 2.81310 0.00134 0.00000 -0.00541 -0.00546 2.80764 D58 0.10052 -0.00036 0.00000 0.01083 0.01084 0.11136 D59 -2.90347 -0.00112 0.00000 0.00025 0.00027 -2.90320 D60 2.99656 0.00065 0.00000 0.00661 0.00660 3.00316 D61 -0.00744 -0.00012 0.00000 -0.00398 -0.00397 -0.01141 D62 2.87132 0.00111 0.00000 -0.00260 -0.00266 2.86866 D63 -0.25761 0.00099 0.00000 -0.00310 -0.00315 -0.26075 D64 0.01981 0.00004 0.00000 0.00308 0.00308 0.02289 D65 -3.10912 -0.00008 0.00000 0.00258 0.00260 -3.10652 D66 -2.96953 -0.00093 0.00000 -0.01077 -0.01073 -2.98026 D67 0.16094 -0.00097 0.00000 -0.01078 -0.01074 0.15020 D68 -0.00768 0.00015 0.00000 0.00340 0.00339 -0.00429 D69 3.12280 0.00011 0.00000 0.00340 0.00338 3.12617 D70 0.55615 -0.00186 0.00000 0.01245 0.01241 0.56856 D71 2.79036 -0.00210 0.00000 0.01285 0.01285 2.80321 D72 -1.42769 -0.00220 0.00000 0.01270 0.01270 -1.41499 D73 -1.44839 -0.00225 0.00000 0.01301 0.01297 -1.43541 D74 0.78582 -0.00249 0.00000 0.01341 0.01342 0.79924 D75 2.85096 -0.00259 0.00000 0.01325 0.01327 2.86423 D76 2.74780 -0.00219 0.00000 0.01133 0.01126 2.75907 D77 -1.30118 -0.00243 0.00000 0.01172 0.01171 -1.28947 D78 0.76396 -0.00253 0.00000 0.01157 0.01156 0.77552 D79 0.02069 -0.00013 0.00000 -0.00138 -0.00136 0.01932 D80 -3.11104 -0.00009 0.00000 -0.00138 -0.00135 -3.11239 D81 -0.02490 0.00006 0.00000 -0.00085 -0.00087 -0.02577 D82 3.10544 0.00017 0.00000 -0.00041 -0.00044 3.10500 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.117384 0.001800 NO RMS Displacement 0.023180 0.001200 NO Predicted change in Energy=-1.811071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036136 -0.160350 0.138086 2 6 0 0.048346 0.056605 1.682826 3 6 0 2.489451 0.074994 0.699321 4 6 0 1.413513 0.042096 -0.444120 5 1 0 -0.410927 -1.148242 -0.094084 6 1 0 -0.713794 0.569710 -0.286950 7 1 0 1.655483 -0.779344 -1.105957 8 1 0 1.475919 0.957903 -1.019234 9 6 0 0.959500 -1.052090 2.105864 10 6 0 2.159927 -1.096219 1.562948 11 1 0 3.486899 0.070665 0.287459 12 1 0 -0.904304 0.012722 2.187601 13 6 0 2.249891 1.290441 1.657036 14 1 0 2.654449 1.007670 2.620584 15 1 0 2.747883 2.197849 1.341111 16 6 0 0.729245 1.466959 1.782940 17 1 0 0.438483 2.039319 2.652898 18 1 0 0.388344 2.012556 0.910837 19 6 0 2.779624 -2.415269 1.841955 20 6 0 0.680604 -2.346416 2.775904 21 8 0 1.833213 -3.116641 2.594458 22 8 0 3.829719 -2.878389 1.533998 23 8 0 -0.277450 -2.746776 3.354079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562187 0.000000 3 C 2.597876 2.631846 0.000000 4 C 1.575255 2.527408 1.570408 0.000000 5 H 1.081805 2.195449 3.246227 2.206357 0.000000 6 H 1.082988 2.173511 3.387957 2.197388 1.755074 7 H 2.189149 3.325509 2.164353 1.082285 2.330241 8 H 2.208209 3.186131 2.181789 1.083214 2.975220 9 C 2.378790 1.496118 2.364198 2.811724 2.593663 10 C 2.780068 2.408764 1.492039 2.425122 3.059044 11 H 3.533760 3.710915 1.079144 2.198853 4.101751 12 H 2.232529 1.079012 3.706269 3.507007 2.607172 13 C 3.104500 2.523849 1.565860 2.583166 4.011676 14 H 3.842696 2.928427 2.142046 3.444513 4.627517 15 H 3.841762 3.462541 2.232754 3.100784 4.820186 16 C 2.437106 1.569313 2.492011 2.730980 3.415038 17 H 3.374623 2.241517 3.446956 3.811968 4.292779 18 H 2.344961 2.130095 2.865926 2.601843 3.411648 19 C 3.989528 3.687189 2.755218 3.623678 3.941220 20 C 3.500098 2.714605 3.667063 4.075623 3.296042 21 O 4.274095 3.753174 3.769447 4.403036 4.017340 22 O 4.927590 4.789063 3.348951 4.275539 4.860775 23 O 4.134059 3.279966 4.760869 5.006344 3.803019 6 7 8 9 10 6 H 0.000000 7 H 2.846787 0.000000 8 H 2.341320 1.748654 0.000000 9 C 3.340016 3.297662 3.751400 0.000000 10 C 3.802067 2.734580 3.369710 1.318229 0.000000 11 H 4.269053 2.453204 2.557084 3.309822 2.179300 12 H 2.543607 4.245869 4.103976 2.148085 3.318049 13 C 3.616899 3.503064 2.805714 2.711827 2.390208 14 H 4.471088 4.251877 3.826184 2.716690 2.406137 15 H 4.157478 4.005640 2.954080 3.787514 3.353474 16 C 2.678033 3.774853 2.944289 2.550079 2.943658 17 H 3.482843 4.853343 3.966143 3.182376 3.739379 18 H 2.175133 3.669850 2.453627 3.338617 3.637064 19 C 5.064218 3.553889 4.611327 2.289269 1.483833 20 C 4.453000 4.298249 5.094519 1.483919 2.285312 21 O 5.327189 4.380367 5.457869 2.294443 2.291911 22 O 5.987382 4.012811 5.174601 3.449718 2.442371 23 O 4.944347 5.243943 5.993731 2.441321 3.445764 11 12 13 14 15 11 H 0.000000 12 H 4.785035 0.000000 13 C 2.212190 3.444272 0.000000 14 H 2.648476 3.720500 1.082614 0.000000 15 H 2.486210 4.339331 1.082217 1.749945 0.000000 16 C 3.433767 2.224193 1.536025 2.149187 2.191874 17 H 4.331714 2.475211 2.198581 2.444555 2.660686 18 H 3.709526 2.701925 2.131576 3.011355 2.405596 19 C 3.016051 4.425600 3.747946 3.512612 4.640335 20 C 4.462055 2.902338 4.115976 3.894879 5.194480 21 O 4.268002 4.177613 4.524903 4.205360 5.536362 22 O 3.219985 5.585400 4.459836 4.202783 5.193820 23 O 5.613596 3.060792 5.056336 4.819742 6.136285 16 17 18 19 20 16 C 0.000000 17 H 1.081187 0.000000 18 H 1.083722 1.742988 0.000000 19 C 4.390811 5.097247 5.117697 0.000000 20 C 3.940834 4.394135 4.750213 2.298453 0.000000 21 O 4.784004 5.341593 5.588460 1.397811 1.398098 22 O 5.343871 6.077522 6.012714 1.188284 3.426697 23 O 4.608413 4.889880 5.391100 3.426677 1.188462 21 22 23 21 O 0.000000 22 O 2.273186 0.000000 23 O 2.273483 4.494313 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 -1.543771 0.773086 1.381306 2 6 0 -1.113985 1.290757 -0.028563 3 6 0 -1.068096 -1.340582 -0.052256 4 6 0 -1.688193 -0.792410 1.282349 5 1 0 -0.815290 1.046847 2.132753 6 1 0 -2.493692 1.218807 1.649347 7 1 0 -1.165252 -1.256836 2.108293 8 1 0 -2.727954 -1.090328 1.341462 9 6 0 0.219066 0.636222 -0.210019 10 6 0 0.266109 -0.679761 -0.149166 11 1 0 -1.042629 -2.419419 -0.048458 12 1 0 -1.051126 2.365285 -0.104086 13 6 0 -1.828516 -0.770928 -1.296914 14 1 0 -1.119147 -0.764387 -2.114719 15 1 0 -2.678068 -1.369437 -1.598979 16 6 0 -2.218357 0.675761 -0.958555 17 1 0 -2.443978 1.270600 -1.832756 18 1 0 -3.116481 0.641126 -0.353057 19 6 0 1.677896 -1.117703 -0.019447 20 6 0 1.597053 1.177564 -0.109434 21 8 0 2.431486 0.059570 -0.017304 22 8 0 2.167054 -2.196109 0.079463 23 8 0 2.008757 2.292252 -0.089110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2863447 0.8018607 0.6128795 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1671641663 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699441629 A.U. after 12 cycles Convg = 0.7920D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843605 0.001206580 -0.001808295 2 6 0.000870864 0.000644132 0.000565146 3 6 0.001985805 0.000629281 0.002276496 4 6 -0.000619812 -0.000934257 -0.000678727 5 1 0.000476642 -0.000111538 0.000144324 6 1 -0.000212987 -0.000770414 -0.000635046 7 1 -0.000011147 0.000912579 -0.001168190 8 1 -0.000662228 0.000092277 0.000728964 9 6 -0.001838086 -0.002402283 -0.002421481 10 6 -0.004823112 -0.001928366 -0.004546049 11 1 0.000578756 -0.002522756 0.001333413 12 1 -0.001733625 0.000604226 -0.003230414 13 6 0.001275950 -0.002511576 0.001670089 14 1 0.002598683 0.004628314 0.000237318 15 1 -0.002458209 -0.000420442 -0.005096309 16 6 -0.001152965 0.000091803 -0.001416640 17 1 0.002320213 -0.004616399 0.003851302 18 1 -0.002021021 0.004292133 0.004175194 19 6 0.002012112 0.001636550 0.002958831 20 6 0.000672598 0.001621289 0.003368500 21 8 0.000222356 0.000218197 0.000439173 22 8 -0.000186236 -0.000175997 -0.000359525 23 8 -0.000138158 -0.000183333 -0.000388073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005096309 RMS 0.002090430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002656656 RMS 0.000979819 Search for a saddle point. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 Eigenvalues --- 0.00444 0.00539 0.00658 0.01510 0.01519 Eigenvalues --- 0.02129 0.02305 0.02485 0.03146 0.03275 Eigenvalues --- 0.04570 0.04666 0.04726 0.04800 0.04941 Eigenvalues --- 0.04996 0.05220 0.05757 0.05839 0.06956 Eigenvalues --- 0.07764 0.07769 0.08281 0.08298 0.09002 Eigenvalues --- 0.09202 0.09375 0.09780 0.11038 0.11231 Eigenvalues --- 0.11661 0.12732 0.14451 0.15217 0.21450 Eigenvalues --- 0.22102 0.23100 0.23393 0.23953 0.25054 Eigenvalues --- 0.25591 0.26329 0.27495 0.27787 0.28807 Eigenvalues --- 0.29912 0.33798 0.35221 0.36234 0.36814 Eigenvalues --- 0.36976 0.37125 0.37382 0.37661 0.37802 Eigenvalues --- 0.37837 0.38056 0.38088 0.38309 0.38529 Eigenvalues --- 0.59522 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00469 -0.00270 0.00017 0.00089 0.00342 R6 R7 R8 R9 R10 1 -0.00069 0.00195 0.00245 -0.00222 -0.00065 R11 R12 R13 R14 R15 1 0.00874 -0.00137 0.00055 0.00072 -0.00008 R16 R17 R18 R19 R20 1 -0.00083 -0.00065 -0.00020 -0.00229 -0.00028 R21 R22 R23 R24 R25 1 0.00019 0.00062 0.00001 -0.00042 0.00011 A1 A2 A3 A4 A5 1 -0.01434 -0.02136 0.03111 -0.00632 0.00655 A6 A7 A8 A9 A10 1 0.00505 -0.03289 0.00959 0.00812 0.00506 A11 A12 A13 A14 A15 1 0.00812 -0.00029 0.02984 0.00350 -0.04054 A16 A17 A18 A19 A20 1 -0.00054 -0.00488 0.01107 -0.00711 0.01726 A21 A22 A23 A24 A25 1 -0.01538 0.03744 -0.03328 0.00287 -0.00568 A26 A27 A28 A29 A30 1 -0.00304 -0.00103 0.00256 -0.00050 0.00074 A31 A32 A33 A34 A35 1 0.00202 0.00854 -0.01878 0.00318 -0.00277 A36 A37 A38 A39 A40 1 0.00726 -0.00608 0.00593 -0.00396 0.00804 A41 A42 A43 A44 A45 1 -0.00020 -0.00486 -0.00029 0.00050 -0.00022 A46 A47 A48 A49 D1 1 0.00058 -0.00053 -0.00005 -0.00019 -0.11869 D2 D3 D4 D5 D6 1 -0.10834 -0.11858 -0.14837 -0.13802 -0.14826 D7 D8 D9 D10 D11 1 -0.13550 -0.12516 -0.13539 0.17504 0.22830 D12 D13 D14 D15 D16 1 0.23330 0.21415 0.26741 0.27241 0.20764 D17 D18 D19 D20 D21 1 0.26090 0.26590 -0.00500 0.03812 -0.01125 D22 D23 D24 D25 D26 1 0.03187 -0.00042 0.04269 -0.03005 -0.04038 D27 D28 D29 D30 D31 1 -0.03508 -0.06052 -0.07085 -0.06556 -0.04675 D32 D33 D34 D35 D36 1 -0.05708 -0.05178 -0.13218 -0.17316 -0.17940 D37 D38 D39 D40 D41 1 -0.11167 -0.15265 -0.15889 -0.12457 -0.16555 D42 D43 D44 D45 D46 1 -0.17179 0.01050 0.03465 -0.01477 0.00939 D47 D48 D49 D50 D51 1 -0.02478 -0.00062 -0.03560 -0.02539 -0.02431 D52 D53 D54 D55 D56 1 -0.05123 -0.04102 -0.03994 -0.05351 -0.04330 D57 D58 D59 D60 D61 1 -0.04222 0.03963 0.02193 0.00539 -0.01231 D62 D63 D64 D65 D66 1 -0.03002 -0.03022 0.01097 0.01077 -0.01435 D67 D68 D69 D70 D71 1 -0.01539 0.00910 0.00806 0.07210 0.08123 D72 D73 D74 D75 D76 1 0.07984 0.08091 0.09004 0.08865 0.07419 D77 D78 D79 D80 D81 1 0.08332 0.08192 -0.00188 -0.00097 -0.00504 D82 1 -0.00487 RFO step: Lambda0=5.517842774D-03 Lambda=-8.93286347D-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)= 0.02294338 RMS(Int)= 0.00048360 Iteration 2 RMS(Cart)= 0.00054742 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95211 0.00189 0.00000 0.00151 0.00154 2.95365 R2 2.97680 -0.00106 0.00000 -0.00261 -0.00257 2.97423 R3 2.04432 -0.00009 0.00000 0.00006 0.00006 2.04438 R4 2.04655 -0.00014 0.00000 0.00024 0.00024 2.04679 R5 2.82725 0.00014 0.00000 0.00008 0.00008 2.82733 R6 2.03904 -0.00001 0.00000 -0.00014 -0.00014 2.03889 R7 2.96557 0.00024 0.00000 -0.00051 -0.00054 2.96503 R8 2.96764 0.00131 0.00000 -0.00041 -0.00041 2.96723 R9 2.81954 0.00007 0.00000 -0.00082 -0.00083 2.81871 R10 2.03929 0.00004 0.00000 -0.00013 -0.00013 2.03916 R11 2.95905 0.00055 0.00000 0.00170 0.00170 2.96075 R12 2.04522 0.00002 0.00000 -0.00046 -0.00046 2.04476 R13 2.04698 -0.00035 0.00000 0.00017 0.00017 2.04714 R14 2.49109 0.00018 0.00000 -0.00008 -0.00010 2.49100 R15 2.80420 -0.00002 0.00000 -0.00005 -0.00006 2.80414 R16 2.80404 -0.00007 0.00000 -0.00028 -0.00028 2.80376 R17 2.04584 -0.00003 0.00000 -0.00019 -0.00019 2.04565 R18 2.04509 0.00000 0.00000 0.00003 0.00003 2.04513 R19 2.90267 0.00075 0.00000 0.00170 0.00168 2.90434 R20 2.04315 0.00003 0.00000 -0.00003 -0.00003 2.04311 R21 2.04794 -0.00056 0.00000 0.00008 0.00008 2.04802 R22 2.64148 -0.00001 0.00000 0.00025 0.00025 2.64173 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64202 0.00002 0.00000 -0.00005 -0.00005 2.64197 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87324 0.00033 0.00000 -0.00237 -0.00280 1.87044 A2 1.93668 -0.00015 0.00000 -0.00809 -0.00800 1.92868 A3 1.90530 0.00032 0.00000 0.00978 0.00991 1.91521 A4 1.93571 -0.00041 0.00000 -0.00274 -0.00267 1.93304 A5 1.92213 -0.00001 0.00000 0.00243 0.00254 1.92466 A6 1.89081 -0.00007 0.00000 0.00124 0.00120 1.89201 A7 1.78198 0.00031 0.00000 -0.00718 -0.00725 1.77473 A8 1.99237 -0.00014 0.00000 0.00092 0.00104 1.99341 A9 1.78376 0.00084 0.00000 0.00529 0.00517 1.78893 A10 1.95549 0.00019 0.00000 0.00266 0.00265 1.95814 A11 1.96460 -0.00083 0.00000 -0.00081 -0.00072 1.96388 A12 1.97119 -0.00028 0.00000 -0.00123 -0.00124 1.96994 A13 1.82729 0.00038 0.00000 0.01216 0.01205 1.83934 A14 1.93402 0.00005 0.00000 0.00207 0.00218 1.93620 A15 1.93561 0.00017 0.00000 -0.01524 -0.01533 1.92028 A16 2.00633 -0.00008 0.00000 -0.00186 -0.00191 2.00443 A17 1.79415 -0.00066 0.00000 -0.00077 -0.00064 1.79351 A18 1.95838 0.00012 0.00000 0.00317 0.00314 1.96152 A19 1.94345 0.00002 0.00000 -0.00284 -0.00335 1.94010 A20 1.91157 0.00007 0.00000 0.00596 0.00606 1.91764 A21 1.93682 -0.00037 0.00000 -0.00534 -0.00530 1.93151 A22 1.88386 0.00041 0.00000 0.01345 0.01359 1.89745 A23 1.90646 0.00006 0.00000 -0.01132 -0.01124 1.89522 A24 1.87982 -0.00018 0.00000 0.00072 0.00072 1.88054 A25 2.05211 -0.00009 0.00000 -0.00280 -0.00288 2.04923 A26 2.29106 0.00041 0.00000 0.00261 0.00265 2.29371 A27 1.90489 -0.00005 0.00000 -0.00011 -0.00009 1.90481 A28 1.99680 0.00034 0.00000 0.00268 0.00258 1.99937 A29 2.36657 -0.00025 0.00000 -0.00077 -0.00077 2.36579 A30 1.90989 0.00002 0.00000 0.00024 0.00022 1.91010 A31 1.85922 0.00007 0.00000 0.00213 0.00215 1.86137 A32 1.98437 -0.00033 0.00000 -0.00031 -0.00025 1.98413 A33 1.86585 0.00049 0.00000 -0.00283 -0.00296 1.86289 A34 1.88269 0.00007 0.00000 0.00131 0.00129 1.88398 A35 1.90393 0.00013 0.00000 0.00001 0.00010 1.90403 A36 1.96397 -0.00040 0.00000 -0.00016 -0.00018 1.96379 A37 1.89762 0.00009 0.00000 0.00029 0.00028 1.89789 A38 1.99370 -0.00021 0.00000 -0.00068 -0.00066 1.99304 A39 1.83862 0.00019 0.00000 -0.00031 -0.00033 1.83829 A40 1.97472 -0.00006 0.00000 -0.00043 -0.00039 1.97432 A41 1.87896 0.00015 0.00000 0.00200 0.00196 1.88092 A42 1.87172 -0.00012 0.00000 -0.00069 -0.00069 1.87102 A43 1.83848 -0.00002 0.00000 -0.00018 -0.00017 1.83831 A44 2.30069 0.00003 0.00000 0.00023 0.00022 2.30092 A45 2.14396 -0.00001 0.00000 -0.00005 -0.00005 2.14391 A46 1.84105 -0.00001 0.00000 -0.00003 -0.00004 1.84101 A47 2.29830 0.00004 0.00000 0.00006 0.00007 2.29837 A48 2.14377 -0.00002 0.00000 -0.00003 -0.00002 2.14375 A49 1.93010 0.00006 0.00000 0.00004 0.00004 1.93014 D1 -1.10029 0.00051 0.00000 -0.03370 -0.03370 -1.13400 D2 3.06902 0.00015 0.00000 -0.03272 -0.03273 3.03630 D3 0.93487 0.00002 0.00000 -0.03524 -0.03524 0.89963 D4 1.01721 0.00013 0.00000 -0.04342 -0.04344 0.97376 D5 -1.09667 -0.00023 0.00000 -0.04244 -0.04247 -1.13913 D6 3.05237 -0.00036 0.00000 -0.04496 -0.04498 3.00739 D7 3.09988 0.00016 0.00000 -0.04066 -0.04064 3.05924 D8 0.98601 -0.00020 0.00000 -0.03968 -0.03966 0.94635 D9 -1.14815 -0.00034 0.00000 -0.04220 -0.04217 -1.19031 D10 0.21622 -0.00034 0.00000 0.05192 0.05190 0.26812 D11 2.29851 0.00023 0.00000 0.07072 0.07068 2.36918 D12 -1.91152 -0.00017 0.00000 0.07210 0.07211 -1.83940 D13 -1.90189 -0.00012 0.00000 0.06500 0.06502 -1.83687 D14 0.18039 0.00045 0.00000 0.08380 0.08380 0.26419 D15 2.25355 0.00005 0.00000 0.08518 0.08524 2.33879 D16 2.28842 0.00023 0.00000 0.06363 0.06358 2.35200 D17 -1.91249 0.00080 0.00000 0.08243 0.08237 -1.83012 D18 0.16067 0.00040 0.00000 0.08381 0.08380 0.24448 D19 1.01172 -0.00042 0.00000 -0.00388 -0.00403 1.00769 D20 -1.81393 -0.00161 0.00000 -0.00238 -0.00248 -1.81641 D21 -3.13226 -0.00030 0.00000 -0.00585 -0.00591 -3.13818 D22 0.32527 -0.00150 0.00000 -0.00434 -0.00436 0.32091 D23 -0.88814 -0.00123 0.00000 -0.00596 -0.00597 -0.89411 D24 2.56940 -0.00243 0.00000 -0.00445 -0.00441 2.56498 D25 -1.45024 0.00187 0.00000 0.00286 0.00300 -1.44724 D26 2.60906 0.00204 0.00000 0.00373 0.00380 2.61287 D27 0.55965 0.00218 0.00000 0.00515 0.00522 0.56487 D28 0.44850 0.00235 0.00000 -0.00294 -0.00292 0.44557 D29 -1.77539 0.00252 0.00000 -0.00207 -0.00212 -1.77751 D30 2.45839 0.00266 0.00000 -0.00066 -0.00070 2.45768 D31 2.68441 0.00165 0.00000 -0.00101 -0.00095 2.68346 D32 0.46053 0.00182 0.00000 -0.00014 -0.00014 0.46038 D33 -1.58889 0.00196 0.00000 0.00127 0.00128 -1.58761 D34 0.82634 -0.00031 0.00000 -0.04251 -0.04254 0.78380 D35 -1.27236 -0.00067 0.00000 -0.05676 -0.05679 -1.32915 D36 2.97158 -0.00072 0.00000 -0.05898 -0.05902 2.91256 D37 2.99914 -0.00014 0.00000 -0.03577 -0.03575 2.96339 D38 0.90044 -0.00050 0.00000 -0.05002 -0.05001 0.85043 D39 -1.13880 -0.00055 0.00000 -0.05224 -0.05224 -1.19104 D40 -1.09700 0.00018 0.00000 -0.04134 -0.04130 -1.13830 D41 3.08748 -0.00018 0.00000 -0.05559 -0.05555 3.03193 D42 1.04824 -0.00023 0.00000 -0.05781 -0.05778 0.99046 D43 -1.06319 0.00053 0.00000 0.00659 0.00675 -1.05644 D44 1.90682 0.00157 0.00000 0.02506 0.02518 1.93200 D45 3.09393 0.00025 0.00000 -0.00354 -0.00347 3.09046 D46 -0.21925 0.00129 0.00000 0.01494 0.01496 -0.20428 D47 0.96077 0.00060 0.00000 -0.00588 -0.00584 0.95493 D48 -2.35240 0.00164 0.00000 0.01259 0.01259 -2.33981 D49 2.66820 0.00149 0.00000 0.00528 0.00518 2.67338 D50 -1.54379 0.00143 0.00000 0.00813 0.00805 -1.53573 D51 0.63436 0.00107 0.00000 0.00560 0.00546 0.63981 D52 0.72353 0.00132 0.00000 -0.00221 -0.00220 0.72132 D53 2.79473 0.00126 0.00000 0.00065 0.00067 2.79540 D54 -1.31032 0.00089 0.00000 -0.00189 -0.00193 -1.31224 D55 -1.44170 0.00177 0.00000 -0.00119 -0.00120 -1.44290 D56 0.62950 0.00172 0.00000 0.00166 0.00167 0.63117 D57 2.80764 0.00135 0.00000 -0.00087 -0.00093 2.80672 D58 0.11136 -0.00039 0.00000 0.01005 0.01007 0.12143 D59 -2.90320 -0.00112 0.00000 -0.00346 -0.00342 -2.90663 D60 3.00316 0.00064 0.00000 0.00947 0.00946 3.01262 D61 -0.01141 -0.00010 0.00000 -0.00404 -0.00403 -0.01544 D62 2.86866 0.00112 0.00000 0.00105 0.00099 2.86964 D63 -0.26075 0.00101 0.00000 0.00036 0.00032 -0.26044 D64 0.02289 0.00002 0.00000 0.00288 0.00289 0.02578 D65 -3.10652 -0.00010 0.00000 0.00220 0.00222 -3.10430 D66 -2.98026 -0.00089 0.00000 -0.01432 -0.01426 -2.99452 D67 0.15020 -0.00093 0.00000 -0.01415 -0.01410 0.13610 D68 -0.00429 0.00014 0.00000 0.00370 0.00368 -0.00061 D69 3.12617 0.00010 0.00000 0.00386 0.00384 3.13001 D70 0.56856 -0.00190 0.00000 0.00628 0.00623 0.57479 D71 2.80321 -0.00215 0.00000 0.00527 0.00527 2.80848 D72 -1.41499 -0.00224 0.00000 0.00547 0.00547 -1.40951 D73 -1.43541 -0.00230 0.00000 0.00526 0.00522 -1.43019 D74 0.79924 -0.00255 0.00000 0.00425 0.00427 0.80350 D75 2.86423 -0.00264 0.00000 0.00445 0.00446 2.86869 D76 2.75907 -0.00223 0.00000 0.00371 0.00365 2.76271 D77 -1.28947 -0.00248 0.00000 0.00271 0.00269 -1.28678 D78 0.77552 -0.00257 0.00000 0.00291 0.00289 0.77841 D79 0.01932 -0.00012 0.00000 -0.00180 -0.00178 0.01754 D80 -3.11239 -0.00009 0.00000 -0.00195 -0.00192 -3.11432 D81 -0.02577 0.00007 0.00000 -0.00047 -0.00048 -0.02625 D82 3.10500 0.00017 0.00000 0.00014 0.00011 3.10511 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.125609 0.001800 NO RMS Displacement 0.022950 0.001200 NO Predicted change in Energy=-2.219506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031979 -0.176128 0.136661 2 6 0 0.048183 0.057674 1.679998 3 6 0 2.489119 0.066119 0.695361 4 6 0 1.410165 0.065878 -0.445408 5 1 0 -0.367943 -1.181974 -0.077297 6 1 0 -0.735755 0.520184 -0.302640 7 1 0 1.655710 -0.712874 -1.155383 8 1 0 1.458043 1.014577 -0.966197 9 6 0 0.955801 -1.052134 2.107844 10 6 0 2.152902 -1.103100 1.558351 11 1 0 3.486220 0.053448 0.283014 12 1 0 -0.905511 0.021152 2.183224 13 6 0 2.255467 1.282740 1.654518 14 1 0 2.655406 0.998270 2.619379 15 1 0 2.757984 2.187806 1.338978 16 6 0 0.734228 1.465571 1.774960 17 1 0 0.443298 2.042651 2.641715 18 1 0 0.396081 2.008590 0.900124 19 6 0 2.772827 -2.419933 1.846398 20 6 0 0.677132 -2.341541 2.787328 21 8 0 1.827970 -3.114672 2.607207 22 8 0 3.821921 -2.886111 1.539640 23 8 0 -0.279386 -2.736439 3.371783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563003 0.000000 3 C 2.593600 2.632062 0.000000 4 C 1.573897 2.524364 1.570189 0.000000 5 H 1.081839 2.190428 3.212092 2.203249 0.000000 6 H 1.083114 2.181588 3.406169 2.198124 1.755963 7 H 2.192207 3.349220 2.174087 1.082041 2.340405 8 H 2.203234 3.147335 2.173354 1.083302 2.991522 9 C 2.372479 1.496161 2.365727 2.824092 2.558124 10 C 2.766620 2.406666 1.491598 2.435820 3.006032 11 H 3.528718 3.711022 1.079075 2.200173 4.063332 12 H 2.233920 1.078936 3.706652 3.503436 2.616572 13 C 3.108793 2.524587 1.566761 2.570015 3.994531 14 H 3.842543 2.926563 2.144388 3.436990 4.600670 15 H 3.849369 3.463637 2.233403 3.082731 4.809644 16 C 2.442595 1.569029 2.490711 2.710362 3.413961 17 H 3.379966 2.240793 3.446789 3.791147 4.295271 18 H 2.353530 2.129627 2.862853 2.571566 3.423271 19 C 3.978039 3.686450 2.754238 3.645336 3.885560 20 C 3.495409 2.716245 3.668303 4.096777 3.262338 21 O 4.265916 3.753816 3.769575 4.428195 3.970379 22 O 4.915781 4.788181 3.347362 4.297816 4.803491 23 O 4.133088 3.282759 4.762581 5.027774 3.784225 6 7 8 9 10 6 H 0.000000 7 H 2.822536 0.000000 8 H 2.344671 1.748986 0.000000 9 C 3.338259 3.354642 3.738084 0.000000 10 C 3.800352 2.786365 3.367600 1.318178 0.000000 11 H 4.287879 2.450919 2.568619 3.309885 2.177573 12 H 2.541135 4.271410 4.061051 2.149908 3.317876 13 C 3.655047 3.498246 2.752444 2.710401 2.389978 14 H 4.501858 4.263359 3.780251 2.711915 2.407082 15 H 4.205007 3.981305 2.894848 3.786322 3.353253 16 C 2.714963 3.765855 2.870757 2.549264 2.942384 17 H 3.518139 4.845701 3.886345 3.182039 3.740611 18 H 2.223296 3.635676 2.366216 3.337650 3.633496 19 C 5.056955 3.629420 4.629817 2.289282 1.483687 20 C 4.442253 4.376659 5.095321 1.483888 2.285174 21 O 5.315267 4.467145 5.473276 2.294363 2.291746 22 O 5.980740 4.083941 5.204086 3.449779 2.442356 23 O 4.931049 5.323030 5.992233 2.441334 3.445629 11 12 13 14 15 11 H 0.000000 12 H 4.785305 0.000000 13 C 2.215160 3.444259 0.000000 14 H 2.653590 3.718215 1.082511 0.000000 15 H 2.490155 4.339163 1.082236 1.750699 0.000000 16 C 3.434159 2.223010 1.536913 2.149962 2.192553 17 H 4.333564 2.473047 2.199086 2.446355 2.660068 18 H 3.708418 2.700074 2.133843 3.013492 2.409003 19 C 3.011762 4.427473 3.743563 3.506479 4.635618 20 C 4.460778 2.907235 4.112154 3.885371 5.190631 21 O 4.264815 4.181515 4.519690 4.195365 5.530787 22 O 3.214469 5.587038 4.454918 4.197024 5.188147 23 O 5.612820 3.067411 5.052551 4.809071 6.132381 16 17 18 19 20 16 C 0.000000 17 H 1.081170 0.000000 18 H 1.083767 1.742564 0.000000 19 C 4.388408 5.096459 5.114310 0.000000 20 C 3.939829 4.392838 4.750175 2.298572 0.000000 21 O 4.782000 5.340083 5.586792 1.397944 1.398071 22 O 5.341008 6.076378 6.008616 1.188285 3.426804 23 O 4.608052 4.888249 5.392648 3.426803 1.188469 21 22 23 21 O 0.000000 22 O 2.273276 0.000000 23 O 2.273452 4.494427 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 -1.530834 0.771617 1.385837 2 6 0 -1.108771 1.294577 -0.025316 3 6 0 -1.071194 -1.337076 -0.052533 4 6 0 -1.721739 -0.786061 1.266053 5 1 0 -0.773115 1.009630 2.120404 6 1 0 -2.458995 1.241418 1.687400 7 1 0 -1.261963 -1.279138 2.112393 8 1 0 -2.774035 -1.043388 1.265628 9 6 0 0.223040 0.637262 -0.206184 10 6 0 0.264329 -0.678610 -0.140079 11 1 0 -1.045414 -2.415834 -0.048170 12 1 0 -1.046162 2.369206 -0.098480 13 6 0 -1.822547 -0.763199 -1.301883 14 1 0 -1.108774 -0.753629 -2.115680 15 1 0 -2.671669 -1.359199 -1.610121 16 6 0 -2.212386 0.683149 -0.958077 17 1 0 -2.436363 1.281266 -1.830441 18 1 0 -3.111329 0.648641 -0.353708 19 6 0 1.674437 -1.122769 -0.014998 20 6 0 1.603467 1.172803 -0.108515 21 8 0 2.433183 0.051348 -0.016243 22 8 0 2.159340 -2.203200 0.082769 23 8 0 2.020103 2.285711 -0.090908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881565 0.8012354 0.6124444 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2375391558 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699653194 A.U. after 12 cycles Convg = 0.9094D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002875511 0.000874525 -0.001807629 2 6 0.000873136 0.000508122 0.000548466 3 6 0.001911902 0.000847995 0.002084411 4 6 -0.000693047 -0.000586284 -0.000612700 5 1 -0.000061512 0.000208336 -0.000395568 6 1 0.000157279 -0.000225489 -0.000239425 7 1 -0.000025127 0.000383012 -0.000463305 8 1 -0.000560364 -0.000433140 -0.000086589 9 6 -0.001716522 -0.002312953 -0.002448577 10 6 -0.004354620 -0.001872539 -0.004263701 11 1 0.000569844 -0.002153269 0.001346001 12 1 -0.001680107 0.000305272 -0.003169511 13 6 0.001064309 -0.002712914 0.001826930 14 1 0.002616207 0.004624005 0.000257115 15 1 -0.002414818 -0.000426239 -0.005093499 16 6 -0.001321486 0.000195136 -0.001396831 17 1 0.002281633 -0.004625324 0.003882885 18 1 -0.001975253 0.004349698 0.004219412 19 6 0.001878366 0.001561311 0.002791506 20 6 0.000670498 0.001626740 0.003319609 21 8 0.000217129 0.000215492 0.000417133 22 8 -0.000176486 -0.000169625 -0.000337151 23 8 -0.000136472 -0.000181870 -0.000378980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093499 RMS 0.002036087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002680862 RMS 0.000979651 Search for a saddle point. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 82 83 84 Eigenvalues --- 0.00486 0.00563 0.00661 0.01510 0.01519 Eigenvalues --- 0.02122 0.02301 0.02485 0.03147 0.03279 Eigenvalues --- 0.04569 0.04666 0.04727 0.04799 0.04944 Eigenvalues --- 0.04996 0.05231 0.05757 0.05840 0.06956 Eigenvalues --- 0.07763 0.07769 0.08281 0.08298 0.09001 Eigenvalues --- 0.09201 0.09376 0.09780 0.11050 0.11232 Eigenvalues --- 0.11663 0.12734 0.14473 0.15245 0.21467 Eigenvalues --- 0.22098 0.23100 0.23377 0.23942 0.24960 Eigenvalues --- 0.25589 0.26316 0.27482 0.27764 0.28738 Eigenvalues --- 0.29911 0.33792 0.35218 0.36246 0.36816 Eigenvalues --- 0.36976 0.37125 0.37383 0.37661 0.37801 Eigenvalues --- 0.37837 0.38056 0.38088 0.38309 0.38529 Eigenvalues --- 0.59490 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00633 -0.00967 0.00024 0.00066 0.00072 R6 R7 R8 R9 R10 1 -0.00050 -0.00177 -0.00075 -0.00248 -0.00048 R11 R12 R13 R14 R15 1 0.00580 -0.00151 0.00048 -0.00028 -0.00017 R16 R17 R18 R19 R20 1 -0.00089 -0.00059 0.00014 0.00600 -0.00009 R21 R22 R23 R24 R25 1 -0.00002 0.00082 0.00002 -0.00019 0.00005 A1 A2 A3 A4 A5 1 -0.01040 -0.02697 0.03431 -0.00932 0.00925 A6 A7 A8 A9 A10 1 0.00354 -0.02479 0.00392 0.01839 0.00883 A11 A12 A13 A14 A15 1 -0.00324 -0.00425 0.03964 0.00789 -0.05062 A16 A17 A18 A19 A20 1 -0.00632 -0.00282 0.01034 -0.01255 0.02048 A21 A22 A23 A24 A25 1 -0.01769 0.04608 -0.03705 0.00173 -0.00972 A26 A27 A28 A29 A30 1 0.00801 -0.00031 0.00839 -0.00332 0.00066 A31 A32 A33 A34 A35 1 0.00646 -0.00022 -0.00959 0.00408 0.00002 A36 A37 A38 A39 A40 1 -0.00037 0.00084 -0.00246 -0.00021 -0.00145 A41 A42 A43 A44 A45 1 0.00688 -0.00294 -0.00050 0.00065 -0.00015 A46 A47 A48 A49 D1 1 -0.00008 0.00013 -0.00003 0.00006 -0.11207 D2 D3 D4 D5 D6 1 -0.10866 -0.11799 -0.14555 -0.14214 -0.15146 D7 D8 D9 D10 D11 1 -0.13629 -0.13288 -0.14220 0.17269 0.23580 D12 D13 D14 D15 D16 1 0.23986 0.21746 0.28057 0.28463 0.21303 D17 D18 D19 D20 D21 1 0.27614 0.28020 -0.01399 -0.00456 -0.02012 D22 D23 D24 D25 D26 1 -0.01068 -0.02118 -0.01174 0.01264 0.01579 D27 D28 D29 D30 D31 1 0.02085 -0.00754 -0.00439 0.00067 -0.00177 D32 D33 D34 D35 D36 1 0.00138 0.00644 -0.14193 -0.18972 -0.19669 D37 D38 D39 D40 D41 1 -0.11885 -0.16665 -0.17361 -0.13648 -0.18428 D42 D43 D44 D45 D46 1 -0.19124 0.02349 0.07887 -0.01123 0.04415 D47 D48 D49 D50 D51 1 -0.01852 0.03687 0.01604 0.02525 0.01752 D52 D53 D54 D55 D56 1 -0.00779 0.00142 -0.00630 -0.00398 0.00523 D57 D58 D59 D60 D61 1 -0.00250 0.03313 -0.00737 0.02762 -0.01288 D62 D63 D64 D65 D66 1 -0.00076 -0.00276 0.00957 0.00757 -0.04249 D67 D68 D69 D70 D71 1 -0.04226 0.01143 0.01165 0.01924 0.01554 D72 D73 D74 D75 D76 1 0.01556 0.01669 0.01298 0.01300 0.01179 D77 D78 D79 D80 D81 1 0.00809 0.00811 -0.00513 -0.00534 -0.00210 D82 1 -0.00032 RFO step: Lambda0=4.855362901D-03 Lambda=-9.01850523D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02288191 RMS(Int)= 0.00048239 Iteration 2 RMS(Cart)= 0.00054509 RMS(Int)= 0.00007598 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95365 0.00200 0.00000 0.00190 0.00193 2.95557 R2 2.97423 -0.00109 0.00000 -0.00291 -0.00287 2.97137 R3 2.04438 -0.00010 0.00000 0.00007 0.00007 2.04445 R4 2.04679 -0.00015 0.00000 0.00020 0.00020 2.04699 R5 2.82733 0.00016 0.00000 0.00021 0.00021 2.82754 R6 2.03889 0.00000 0.00000 -0.00015 -0.00015 2.03874 R7 2.96503 0.00027 0.00000 -0.00054 -0.00056 2.96447 R8 2.96723 0.00140 0.00000 -0.00023 -0.00024 2.96699 R9 2.81871 0.00006 0.00000 -0.00074 -0.00076 2.81795 R10 2.03916 0.00004 0.00000 -0.00014 -0.00014 2.03901 R11 2.96075 0.00057 0.00000 0.00173 0.00174 2.96249 R12 2.04476 0.00002 0.00000 -0.00045 -0.00045 2.04431 R13 2.04714 -0.00036 0.00000 0.00014 0.00014 2.04729 R14 2.49100 0.00018 0.00000 -0.00009 -0.00011 2.49089 R15 2.80414 -0.00002 0.00000 -0.00005 -0.00006 2.80409 R16 2.80376 -0.00007 0.00000 -0.00027 -0.00026 2.80350 R17 2.04565 -0.00002 0.00000 -0.00018 -0.00018 2.04547 R18 2.04513 0.00001 0.00000 0.00004 0.00004 2.04517 R19 2.90434 0.00077 0.00000 0.00181 0.00180 2.90614 R20 2.04311 0.00003 0.00000 -0.00003 -0.00003 2.04309 R21 2.04802 -0.00061 0.00000 -0.00001 -0.00001 2.04802 R22 2.64173 -0.00002 0.00000 0.00024 0.00025 2.64198 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64197 0.00002 0.00000 -0.00006 -0.00005 2.64192 R25 2.24588 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87044 0.00034 0.00000 -0.00311 -0.00354 1.86690 A2 1.92868 -0.00011 0.00000 -0.00810 -0.00802 1.92066 A3 1.91521 0.00029 0.00000 0.01029 0.01044 1.92565 A4 1.93304 -0.00041 0.00000 -0.00280 -0.00273 1.93031 A5 1.92466 -0.00004 0.00000 0.00278 0.00289 1.92755 A6 1.89201 -0.00008 0.00000 0.00106 0.00102 1.89303 A7 1.77473 0.00035 0.00000 -0.00742 -0.00750 1.76723 A8 1.99341 -0.00015 0.00000 0.00116 0.00129 1.99470 A9 1.78893 0.00085 0.00000 0.00553 0.00542 1.79435 A10 1.95814 0.00018 0.00000 0.00265 0.00264 1.96078 A11 1.96388 -0.00086 0.00000 -0.00099 -0.00090 1.96298 A12 1.96994 -0.00027 0.00000 -0.00128 -0.00129 1.96865 A13 1.83934 0.00031 0.00000 0.01191 0.01179 1.85114 A14 1.93620 0.00003 0.00000 0.00237 0.00248 1.93867 A15 1.92028 0.00029 0.00000 -0.01520 -0.01529 1.90499 A16 2.00443 -0.00007 0.00000 -0.00191 -0.00196 2.00247 A17 1.79351 -0.00069 0.00000 -0.00084 -0.00071 1.79281 A18 1.96152 0.00011 0.00000 0.00310 0.00307 1.96459 A19 1.94010 0.00005 0.00000 -0.00377 -0.00428 1.93582 A20 1.91764 0.00003 0.00000 0.00615 0.00625 1.92389 A21 1.93151 -0.00036 0.00000 -0.00531 -0.00528 1.92623 A22 1.89745 0.00035 0.00000 0.01383 0.01399 1.91144 A23 1.89522 0.00011 0.00000 -0.01112 -0.01106 1.88416 A24 1.88054 -0.00018 0.00000 0.00052 0.00051 1.88105 A25 2.04923 -0.00006 0.00000 -0.00292 -0.00300 2.04623 A26 2.29371 0.00039 0.00000 0.00242 0.00247 2.29618 A27 1.90481 -0.00005 0.00000 -0.00009 -0.00007 1.90473 A28 1.99937 0.00034 0.00000 0.00253 0.00243 2.00180 A29 2.36579 -0.00027 0.00000 -0.00100 -0.00099 2.36480 A30 1.91010 0.00003 0.00000 0.00020 0.00018 1.91029 A31 1.86137 0.00004 0.00000 0.00195 0.00196 1.86333 A32 1.98413 -0.00033 0.00000 -0.00008 -0.00002 1.98410 A33 1.86289 0.00052 0.00000 -0.00286 -0.00299 1.85990 A34 1.88398 0.00007 0.00000 0.00122 0.00120 1.88519 A35 1.90403 0.00014 0.00000 0.00001 0.00010 1.90413 A36 1.96379 -0.00041 0.00000 -0.00012 -0.00014 1.96365 A37 1.89789 0.00008 0.00000 0.00027 0.00025 1.89815 A38 1.99304 -0.00021 0.00000 -0.00075 -0.00073 1.99230 A39 1.83829 0.00021 0.00000 -0.00006 -0.00008 1.83821 A40 1.97432 -0.00004 0.00000 -0.00045 -0.00041 1.97391 A41 1.88092 0.00012 0.00000 0.00207 0.00203 1.88295 A42 1.87102 -0.00013 0.00000 -0.00088 -0.00088 1.87015 A43 1.83831 -0.00002 0.00000 -0.00015 -0.00015 1.83816 A44 2.30092 0.00003 0.00000 0.00019 0.00019 2.30111 A45 2.14391 -0.00001 0.00000 -0.00004 -0.00005 2.14386 A46 1.84101 -0.00001 0.00000 -0.00002 -0.00004 1.84098 A47 2.29837 0.00003 0.00000 0.00004 0.00005 2.29841 A48 2.14375 -0.00003 0.00000 -0.00001 0.00000 2.14375 A49 1.93014 0.00006 0.00000 0.00002 0.00001 1.93015 D1 -1.13400 0.00068 0.00000 -0.03360 -0.03360 -1.16760 D2 3.03630 0.00032 0.00000 -0.03259 -0.03259 3.00370 D3 0.89963 0.00016 0.00000 -0.03538 -0.03538 0.86425 D4 0.97376 0.00034 0.00000 -0.04364 -0.04367 0.93010 D5 -1.13913 -0.00003 0.00000 -0.04263 -0.04265 -1.18179 D6 3.00739 -0.00018 0.00000 -0.04543 -0.04544 2.96194 D7 3.05924 0.00036 0.00000 -0.04087 -0.04085 3.01839 D8 0.94635 0.00000 0.00000 -0.03986 -0.03984 0.90651 D9 -1.19031 -0.00016 0.00000 -0.04266 -0.04263 -1.23295 D10 0.26812 -0.00060 0.00000 0.05179 0.05175 0.31987 D11 2.36918 -0.00011 0.00000 0.07073 0.07068 2.43987 D12 -1.83940 -0.00054 0.00000 0.07195 0.07195 -1.76745 D13 -1.83687 -0.00045 0.00000 0.06522 0.06523 -1.77164 D14 0.26419 0.00004 0.00000 0.08416 0.08417 0.34836 D15 2.33879 -0.00038 0.00000 0.08538 0.08544 2.42423 D16 2.35200 -0.00007 0.00000 0.06390 0.06385 2.41584 D17 -1.83012 0.00043 0.00000 0.08284 0.08278 -1.74734 D18 0.24448 0.00000 0.00000 0.08406 0.08405 0.32852 D19 1.00769 -0.00040 0.00000 -0.00421 -0.00436 1.00333 D20 -1.81641 -0.00160 0.00000 -0.00145 -0.00155 -1.81795 D21 -3.13818 -0.00028 0.00000 -0.00605 -0.00611 3.13890 D22 0.32091 -0.00147 0.00000 -0.00329 -0.00330 0.31762 D23 -0.89411 -0.00124 0.00000 -0.00639 -0.00640 -0.90051 D24 2.56498 -0.00243 0.00000 -0.00363 -0.00359 2.56139 D25 -1.44724 0.00189 0.00000 0.00386 0.00400 -1.44324 D26 2.61287 0.00203 0.00000 0.00483 0.00491 2.61778 D27 0.56487 0.00217 0.00000 0.00635 0.00643 0.57130 D28 0.44557 0.00240 0.00000 -0.00217 -0.00215 0.44342 D29 -1.77751 0.00255 0.00000 -0.00120 -0.00125 -1.77875 D30 2.45768 0.00268 0.00000 0.00032 0.00027 2.45795 D31 2.68346 0.00167 0.00000 -0.00045 -0.00039 2.68307 D32 0.46038 0.00181 0.00000 0.00052 0.00052 0.46090 D33 -1.58761 0.00195 0.00000 0.00203 0.00204 -1.58557 D34 0.78380 -0.00011 0.00000 -0.04258 -0.04262 0.74118 D35 -1.32915 -0.00041 0.00000 -0.05693 -0.05696 -1.38611 D36 2.91256 -0.00044 0.00000 -0.05902 -0.05906 2.85351 D37 2.96339 0.00004 0.00000 -0.03566 -0.03564 2.92774 D38 0.85043 -0.00026 0.00000 -0.05000 -0.04998 0.80045 D39 -1.19104 -0.00030 0.00000 -0.05209 -0.05208 -1.24312 D40 -1.13830 0.00041 0.00000 -0.04096 -0.04092 -1.17922 D41 3.03193 0.00011 0.00000 -0.05530 -0.05526 2.97667 D42 0.99046 0.00007 0.00000 -0.05739 -0.05736 0.93310 D43 -1.05644 0.00050 0.00000 0.00707 0.00723 -1.04922 D44 1.93200 0.00143 0.00000 0.02374 0.02386 1.95586 D45 3.09046 0.00027 0.00000 -0.00336 -0.00329 3.08717 D46 -0.20428 0.00120 0.00000 0.01331 0.01334 -0.19094 D47 0.95493 0.00065 0.00000 -0.00554 -0.00550 0.94943 D48 -2.33981 0.00159 0.00000 0.01113 0.01113 -2.32869 D49 2.67338 0.00144 0.00000 0.00490 0.00481 2.67819 D50 -1.53573 0.00137 0.00000 0.00767 0.00759 -1.52814 D51 0.63981 0.00101 0.00000 0.00533 0.00519 0.64500 D52 0.72132 0.00131 0.00000 -0.00226 -0.00225 0.71907 D53 2.79540 0.00124 0.00000 0.00050 0.00053 2.79593 D54 -1.31224 0.00088 0.00000 -0.00183 -0.00187 -1.31412 D55 -1.44290 0.00179 0.00000 -0.00110 -0.00111 -1.44401 D56 0.63117 0.00171 0.00000 0.00166 0.00167 0.63284 D57 2.80672 0.00135 0.00000 -0.00068 -0.00073 2.80598 D58 0.12143 -0.00044 0.00000 0.00992 0.00994 0.13138 D59 -2.90663 -0.00110 0.00000 -0.00227 -0.00224 -2.90887 D60 3.01262 0.00058 0.00000 0.00833 0.00832 3.02094 D61 -0.01544 -0.00008 0.00000 -0.00386 -0.00386 -0.01930 D62 2.86964 0.00112 0.00000 -0.00017 -0.00023 2.86942 D63 -0.26044 0.00100 0.00000 -0.00077 -0.00082 -0.26125 D64 0.02578 0.00001 0.00000 0.00287 0.00287 0.02865 D65 -3.10430 -0.00011 0.00000 0.00226 0.00228 -3.10202 D66 -2.99452 -0.00080 0.00000 -0.01280 -0.01275 -3.00727 D67 0.13610 -0.00084 0.00000 -0.01273 -0.01269 0.12341 D68 -0.00061 0.00012 0.00000 0.00343 0.00342 0.00281 D69 3.13001 0.00008 0.00000 0.00350 0.00348 3.13349 D70 0.57479 -0.00194 0.00000 0.00568 0.00563 0.58042 D71 2.80848 -0.00218 0.00000 0.00454 0.00455 2.81303 D72 -1.40951 -0.00228 0.00000 0.00455 0.00455 -1.40496 D73 -1.43019 -0.00232 0.00000 0.00489 0.00485 -1.42534 D74 0.80350 -0.00256 0.00000 0.00375 0.00377 0.80727 D75 2.86869 -0.00266 0.00000 0.00376 0.00377 2.87246 D76 2.76271 -0.00225 0.00000 0.00342 0.00336 2.76608 D77 -1.28678 -0.00249 0.00000 0.00229 0.00228 -1.28450 D78 0.77841 -0.00259 0.00000 0.00230 0.00228 0.78070 D79 0.01754 -0.00011 0.00000 -0.00155 -0.00153 0.01602 D80 -3.11432 -0.00008 0.00000 -0.00161 -0.00159 -3.11590 D81 -0.02625 0.00007 0.00000 -0.00062 -0.00064 -0.02689 D82 3.10511 0.00017 0.00000 -0.00009 -0.00012 3.10500 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.129405 0.001800 NO RMS Displacement 0.022894 0.001200 NO Predicted change in Energy= 2.152806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027088 -0.192283 0.135066 2 6 0 0.048066 0.059000 1.676940 3 6 0 2.488534 0.057405 0.691233 4 6 0 1.406590 0.089159 -0.446085 5 1 0 -0.322981 -1.214448 -0.060085 6 1 0 -0.755678 0.468375 -0.318862 7 1 0 1.654661 -0.644396 -1.201499 8 1 0 1.439569 1.067062 -0.911196 9 6 0 0.952247 -1.051700 2.110104 10 6 0 2.145969 -1.109535 1.554117 11 1 0 3.485149 0.036350 0.278249 12 1 0 -0.906740 0.029813 2.178363 13 6 0 2.260982 1.275432 1.651573 14 1 0 2.656620 0.989408 2.617641 15 1 0 2.767865 2.178175 1.336283 16 6 0 0.739146 1.464424 1.766986 17 1 0 0.448276 2.045842 2.630840 18 1 0 0.403461 2.005332 0.889900 19 6 0 2.765675 -2.424533 1.850192 20 6 0 0.673449 -2.336469 2.798199 21 8 0 1.822288 -3.112724 2.618979 22 8 0 3.813495 -2.893983 1.544057 23 8 0 -0.281670 -2.725953 3.388560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564023 0.000000 3 C 2.588440 2.632016 0.000000 4 C 1.572380 2.520661 1.570065 0.000000 5 H 1.081878 2.185544 3.175957 2.199955 0.000000 6 H 1.083219 2.190164 3.422587 2.198953 1.756726 7 H 2.195243 3.370657 2.184102 1.081801 2.353476 8 H 2.198112 3.106593 2.165066 1.083379 3.006037 9 C 2.366109 1.496272 2.367169 2.835858 2.522383 10 C 2.752678 2.404529 1.491197 2.446295 2.951673 11 H 3.522582 3.710848 1.078999 2.201785 4.022539 12 H 2.235661 1.078857 3.706779 3.498964 2.626711 13 C 3.112755 2.525342 1.567681 2.556834 3.975694 14 H 3.842117 2.924916 2.146610 3.429205 4.572223 15 H 3.856650 3.464716 2.234230 3.064946 4.797193 16 C 2.448460 1.568731 2.489439 2.689706 3.412134 17 H 3.385862 2.240008 3.446537 3.770205 4.297140 18 H 2.363188 2.129306 2.860318 2.542212 3.434701 19 C 3.965366 3.685560 2.753182 3.665877 3.827958 20 C 3.490067 2.717829 3.669397 4.116619 3.228250 21 O 4.256641 3.754349 3.769590 4.451907 3.922119 22 O 4.902501 4.787089 3.345671 4.318911 4.743895 23 O 4.131528 3.285473 4.764104 5.047731 3.765569 6 7 8 9 10 6 H 0.000000 7 H 2.797685 0.000000 8 H 2.351254 1.749180 0.000000 9 C 3.335793 3.409692 3.722216 0.000000 10 C 3.797027 2.837457 3.363680 1.318120 0.000000 11 H 4.304393 2.450256 2.580996 3.309855 2.175844 12 H 2.539939 4.294043 4.015773 2.151781 3.317655 13 C 3.692451 3.491903 2.699244 2.708982 2.389727 14 H 4.531921 4.273064 3.733622 2.707139 2.407781 15 H 4.251855 3.955562 2.837270 3.785150 3.353095 16 C 2.752703 3.754623 2.796631 2.548337 2.941043 17 H 3.555087 4.835243 3.806139 3.181182 3.741377 18 H 2.273091 3.600071 2.279872 3.336990 3.630415 19 C 5.047142 3.703520 4.644896 2.289267 1.483548 20 C 4.430082 4.452356 5.092208 1.483858 2.285043 21 O 5.301046 4.551570 5.484453 2.294285 2.291608 22 O 5.971035 4.154429 5.230073 3.449805 2.442334 23 O 4.916645 5.399157 5.986446 2.441336 3.445493 11 12 13 14 15 11 H 0.000000 12 H 4.785307 0.000000 13 C 2.218091 3.444350 0.000000 14 H 2.658484 3.716359 1.082418 0.000000 15 H 2.494262 4.339042 1.082258 1.751406 0.000000 16 C 3.434569 2.221775 1.537863 2.150805 2.193318 17 H 4.335360 2.470866 2.199637 2.448063 2.659677 18 H 3.707803 2.698044 2.136184 3.015612 2.412372 19 C 3.007423 4.429237 3.739506 3.500837 4.631309 20 C 4.459381 2.912127 4.108631 3.876471 5.187079 21 O 4.261548 4.185364 4.514891 4.186120 5.525671 22 O 3.208883 5.588519 4.450379 4.191857 5.182981 23 O 5.611887 3.074010 5.049088 4.799143 6.128782 16 17 18 19 20 16 C 0.000000 17 H 1.081155 0.000000 18 H 1.083764 1.741987 0.000000 19 C 4.386083 5.095489 5.111351 0.000000 20 C 3.938846 4.391283 4.750340 2.298669 0.000000 21 O 4.780102 5.338432 5.585452 1.398076 1.398043 22 O 5.338261 6.075168 6.004959 1.188288 3.426891 23 O 4.607692 4.886409 5.394234 3.426914 1.188476 21 22 23 21 O 0.000000 22 O 2.273370 0.000000 23 O 2.273430 4.494530 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 -1.516796 0.768999 1.391024 2 6 0 -1.103770 1.298182 -0.021612 3 6 0 -1.074343 -1.333488 -0.052513 4 6 0 -1.753683 -0.779010 1.249852 5 1 0 -0.730793 0.970065 2.106728 6 1 0 -2.421267 1.260968 1.727569 7 1 0 -1.358465 -1.298160 2.112742 8 1 0 -2.813817 -0.994376 1.191170 9 6 0 0.226797 0.638273 -0.203111 10 6 0 0.262430 -0.677441 -0.131934 11 1 0 -1.048260 -2.412161 -0.047474 12 1 0 -1.041588 2.372934 -0.092131 13 6 0 -1.817490 -0.755620 -1.306079 14 1 0 -1.099774 -0.743302 -2.116240 15 1 0 -2.666378 -1.349028 -1.619984 16 6 0 -2.206962 0.690536 -0.956841 17 1 0 -2.429221 1.291924 -1.827375 18 1 0 -3.106744 0.656499 -0.353700 19 6 0 1.670823 -1.127693 -0.011033 20 6 0 1.609570 1.168112 -0.108012 21 8 0 2.434637 0.043283 -0.015569 22 8 0 2.151475 -2.210099 0.085929 23 8 0 2.030994 2.279259 -0.092830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901661 0.8007096 0.6121053 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3567497178 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699421725 A.U. after 12 cycles Convg = 0.8479D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002974730 0.000680427 -0.001976241 2 6 0.000839421 0.000347624 0.000567538 3 6 0.002025714 0.001140987 0.001828679 4 6 -0.000924720 -0.000365867 -0.000510811 5 1 -0.000605317 0.000493331 -0.001002559 6 1 0.000497226 0.000359095 0.000141598 7 1 -0.000019394 -0.000247875 0.000189932 8 1 -0.000481209 -0.000975879 -0.001044518 9 6 -0.001615275 -0.002230159 -0.002424881 10 6 -0.003887689 -0.001799541 -0.003939271 11 1 0.000573758 -0.001794196 0.001362970 12 1 -0.001629801 0.000009672 -0.003112394 13 6 0.000856152 -0.002931567 0.002066649 14 1 0.002621226 0.004637436 0.000278154 15 1 -0.002375746 -0.000443483 -0.005108950 16 6 -0.001502954 0.000347189 -0.001254387 17 1 0.002253898 -0.004652509 0.003933240 18 1 -0.001946883 0.004414154 0.004367382 19 6 0.001764755 0.001502403 0.002635348 20 6 0.000669243 0.001641839 0.003295300 21 8 0.000213935 0.000215209 0.000395122 22 8 -0.000169069 -0.000165313 -0.000314446 23 8 -0.000132000 -0.000182977 -0.000373456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108950 RMS 0.002026048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002770980 RMS 0.001016760 Search for a saddle point. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 66 67 68 72 76 80 83 84 85 Eigenvalues --- 0.00508 0.00575 0.00674 0.01509 0.01519 Eigenvalues --- 0.02123 0.02298 0.02487 0.03148 0.03282 Eigenvalues --- 0.04571 0.04666 0.04727 0.04798 0.04951 Eigenvalues --- 0.04995 0.05247 0.05756 0.05840 0.06956 Eigenvalues --- 0.07762 0.07769 0.08280 0.08298 0.09000 Eigenvalues --- 0.09203 0.09380 0.09782 0.11058 0.11230 Eigenvalues --- 0.11663 0.12742 0.14488 0.15265 0.21487 Eigenvalues --- 0.22091 0.23100 0.23355 0.23929 0.24846 Eigenvalues --- 0.25586 0.26300 0.27474 0.27764 0.28662 Eigenvalues --- 0.29908 0.33786 0.35215 0.36255 0.36818 Eigenvalues --- 0.36976 0.37126 0.37384 0.37659 0.37801 Eigenvalues --- 0.37837 0.38056 0.38088 0.38309 0.38529 Eigenvalues --- 0.59456 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00426 -0.01562 0.00023 0.00039 -0.00440 R6 R7 R8 R9 R10 1 -0.00002 -0.00552 -0.00615 -0.00261 -0.00004 R11 R12 R13 R14 R15 1 -0.00105 -0.00134 0.00041 -0.00213 -0.00055 R16 R17 R18 R19 R20 1 -0.00075 -0.00039 0.00071 0.01644 0.00017 R21 R22 R23 R24 R25 1 0.00023 0.00106 0.00002 0.00050 -0.00008 A1 A2 A3 A4 A5 1 -0.00148 -0.02754 0.02814 -0.01006 0.00953 A6 A7 A8 A9 A10 1 0.00135 -0.00579 -0.00643 0.02850 0.01217 A11 A12 A13 A14 A15 1 -0.01917 -0.00840 0.04629 0.01142 -0.05452 A16 A17 A18 A19 A20 1 -0.01360 0.00120 0.00747 -0.01579 0.01960 A21 A22 A23 A24 A25 1 -0.01681 0.04553 -0.03347 0.00085 -0.01327 A26 A27 A28 A29 A30 1 0.02685 0.00141 0.01523 -0.00495 0.00029 A31 A32 A33 A34 A35 1 0.01451 -0.01524 0.00493 0.00478 0.00603 A36 A37 A38 A39 A40 1 -0.01294 0.01141 -0.01521 0.00555 -0.01483 A41 A42 A43 A44 A45 1 0.01431 0.00178 -0.00090 0.00093 0.00000 A46 A47 A48 A49 D1 1 -0.00151 0.00153 0.00002 0.00068 -0.07936 D2 D3 D4 D5 D6 1 -0.08707 -0.09254 -0.10794 -0.11565 -0.12112 D7 D8 D9 D10 D11 1 -0.10597 -0.11368 -0.11915 0.13337 0.19346 D12 D13 D14 D15 D16 1 0.19628 0.17328 0.23337 0.23619 0.17191 D17 D18 D19 D20 D21 1 0.23200 0.23483 -0.02316 -0.08725 -0.02833 D22 D23 D24 D25 D26 1 -0.09241 -0.04590 -0.10998 0.06815 0.09032 D27 D28 D29 D30 D31 1 0.09277 0.06886 0.09103 0.09348 0.06193 D32 D33 D34 D35 D36 1 0.08410 0.08655 -0.12665 -0.17143 -0.17839 D37 D38 D39 D40 D41 1 -0.10509 -0.14988 -0.15684 -0.12637 -0.17115 D42 D43 D44 D45 D46 1 -0.17811 0.03719 0.15182 -0.00271 0.11192 D47 D48 D49 D50 D51 1 -0.00514 0.10949 0.09047 0.09714 0.07415 D52 D53 D54 D55 D56 1 0.05880 0.06547 0.04248 0.07042 0.07709 D57 D58 D59 D60 D61 1 0.05410 0.01743 -0.06691 0.07318 -0.01116 D62 D63 D64 D65 D66 1 0.06191 0.05655 0.00425 -0.00111 -0.09739 D67 D68 D69 D70 D71 1 -0.09443 0.01390 0.01686 -0.05939 -0.08172 D72 D73 D74 D75 D76 1 -0.07895 -0.08181 -0.10414 -0.10137 -0.08364 D77 D78 D79 D80 D81 1 -0.10598 -0.10320 -0.01110 -0.01372 0.00488 D82 1 0.00965 RFO step: Lambda0=7.719093875D-03 Lambda=-8.28177577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.02296772 RMS(Int)= 0.00047954 Iteration 2 RMS(Cart)= 0.00054774 RMS(Int)= 0.00007458 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95557 0.00236 0.00000 -0.00159 -0.00155 2.95402 R2 2.97137 -0.00119 0.00000 0.00285 0.00290 2.97426 R3 2.04445 -0.00012 0.00000 -0.00006 -0.00006 2.04440 R4 2.04699 -0.00017 0.00000 -0.00021 -0.00021 2.04677 R5 2.82754 0.00020 0.00000 0.00023 0.00022 2.82777 R6 2.03874 0.00000 0.00000 0.00012 0.00012 2.03886 R7 2.96447 0.00034 0.00000 0.00061 0.00059 2.96506 R8 2.96699 0.00167 0.00000 0.00072 0.00071 2.96770 R9 2.81795 0.00007 0.00000 0.00086 0.00085 2.81880 R10 2.03901 0.00004 0.00000 0.00011 0.00011 2.03913 R11 2.96249 0.00070 0.00000 -0.00132 -0.00132 2.96117 R12 2.04431 0.00003 0.00000 0.00045 0.00045 2.04476 R13 2.04729 -0.00045 0.00000 -0.00013 -0.00013 2.04716 R14 2.49089 0.00022 0.00000 0.00034 0.00033 2.49121 R15 2.80409 -0.00001 0.00000 0.00012 0.00011 2.80420 R16 2.80350 -0.00008 0.00000 0.00027 0.00028 2.80378 R17 2.04547 -0.00002 0.00000 0.00016 0.00016 2.04564 R18 2.04517 0.00001 0.00000 -0.00008 -0.00008 2.04509 R19 2.90614 0.00084 0.00000 -0.00231 -0.00233 2.90381 R20 2.04309 0.00003 0.00000 0.00003 0.00003 2.04311 R21 2.04802 -0.00073 0.00000 -0.00004 -0.00004 2.04798 R22 2.64198 -0.00003 0.00000 -0.00030 -0.00031 2.64168 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24554 R24 2.64192 0.00001 0.00000 -0.00002 -0.00003 2.64189 R25 2.24589 -0.00002 0.00000 0.00000 0.00000 2.24589 A1 1.86690 0.00040 0.00000 0.00345 0.00304 1.86994 A2 1.92066 -0.00008 0.00000 0.00801 0.00809 1.92875 A3 1.92565 0.00029 0.00000 -0.01013 -0.00999 1.91566 A4 1.93031 -0.00045 0.00000 0.00267 0.00274 1.93305 A5 1.92755 -0.00007 0.00000 -0.00303 -0.00294 1.92461 A6 1.89303 -0.00009 0.00000 -0.00096 -0.00099 1.89204 A7 1.76723 0.00039 0.00000 0.00646 0.00639 1.77362 A8 1.99470 -0.00015 0.00000 -0.00078 -0.00066 1.99403 A9 1.79435 0.00093 0.00000 -0.00586 -0.00597 1.78838 A10 1.96078 0.00018 0.00000 -0.00287 -0.00289 1.95789 A11 1.96298 -0.00096 0.00000 0.00182 0.00191 1.96489 A12 1.96865 -0.00029 0.00000 0.00149 0.00148 1.97012 A13 1.85114 0.00023 0.00000 -0.01241 -0.01251 1.83863 A14 1.93867 0.00000 0.00000 -0.00265 -0.00255 1.93612 A15 1.90499 0.00050 0.00000 0.01588 0.01577 1.92076 A16 2.00247 -0.00003 0.00000 0.00247 0.00241 2.00488 A17 1.79281 -0.00083 0.00000 0.00039 0.00054 1.79335 A18 1.96459 0.00011 0.00000 -0.00305 -0.00308 1.96151 A19 1.93582 0.00010 0.00000 0.00491 0.00441 1.94023 A20 1.92389 0.00000 0.00000 -0.00636 -0.00625 1.91764 A21 1.92623 -0.00038 0.00000 0.00520 0.00521 1.93144 A22 1.91144 0.00031 0.00000 -0.01400 -0.01385 1.89759 A23 1.88416 0.00019 0.00000 0.01085 0.01090 1.89507 A24 1.88105 -0.00022 0.00000 -0.00055 -0.00056 1.88049 A25 2.04623 -0.00003 0.00000 0.00330 0.00322 2.04945 A26 2.29618 0.00038 0.00000 -0.00440 -0.00438 2.29180 A27 1.90473 -0.00007 0.00000 -0.00011 -0.00009 1.90465 A28 2.00180 0.00036 0.00000 -0.00282 -0.00294 1.99887 A29 2.36480 -0.00031 0.00000 0.00073 0.00066 2.36546 A30 1.91029 0.00003 0.00000 -0.00017 -0.00020 1.91008 A31 1.86333 -0.00001 0.00000 -0.00261 -0.00260 1.86072 A32 1.98410 -0.00032 0.00000 0.00093 0.00099 1.98510 A33 1.85990 0.00059 0.00000 0.00245 0.00232 1.86222 A34 1.88519 0.00008 0.00000 -0.00133 -0.00135 1.88384 A35 1.90413 0.00014 0.00000 -0.00069 -0.00060 1.90353 A36 1.96365 -0.00044 0.00000 0.00102 0.00100 1.96465 A37 1.89815 0.00006 0.00000 -0.00091 -0.00092 1.89723 A38 1.99230 -0.00020 0.00000 0.00151 0.00153 1.99383 A39 1.83821 0.00022 0.00000 -0.00015 -0.00018 1.83803 A40 1.97391 0.00002 0.00000 0.00097 0.00101 1.97492 A41 1.88295 0.00007 0.00000 -0.00213 -0.00217 1.88079 A42 1.87015 -0.00015 0.00000 0.00043 0.00044 1.87058 A43 1.83816 -0.00002 0.00000 0.00022 0.00023 1.83840 A44 2.30111 0.00003 0.00000 -0.00026 -0.00027 2.30084 A45 2.14386 -0.00001 0.00000 0.00004 0.00003 2.14389 A46 1.84098 0.00000 0.00000 0.00020 0.00019 1.84117 A47 2.29841 0.00003 0.00000 -0.00020 -0.00020 2.29821 A48 2.14375 -0.00003 0.00000 0.00000 0.00000 2.14375 A49 1.93015 0.00006 0.00000 -0.00009 -0.00009 1.93006 D1 -1.16760 0.00090 0.00000 0.03232 0.03231 -1.13529 D2 3.00370 0.00051 0.00000 0.03201 0.03199 3.03570 D3 0.86425 0.00032 0.00000 0.03460 0.03459 0.89884 D4 0.93010 0.00056 0.00000 0.04214 0.04212 0.97221 D5 -1.18179 0.00017 0.00000 0.04183 0.04181 -1.13998 D6 2.96194 -0.00003 0.00000 0.04442 0.04440 3.00635 D7 3.01839 0.00058 0.00000 0.03965 0.03966 3.05805 D8 0.90651 0.00019 0.00000 0.03933 0.03935 0.94586 D9 -1.23295 0.00000 0.00000 0.04193 0.04195 -1.19100 D10 0.31987 -0.00093 0.00000 -0.05046 -0.05049 0.26938 D11 2.43987 -0.00048 0.00000 -0.06912 -0.06916 2.37070 D12 -1.76745 -0.00099 0.00000 -0.07055 -0.07054 -1.83799 D13 -1.77164 -0.00082 0.00000 -0.06377 -0.06375 -1.83539 D14 0.34836 -0.00037 0.00000 -0.08243 -0.08243 0.26593 D15 2.42423 -0.00088 0.00000 -0.08386 -0.08380 2.34042 D16 2.41584 -0.00038 0.00000 -0.06233 -0.06238 2.35347 D17 -1.74734 0.00007 0.00000 -0.08099 -0.08105 -1.82839 D18 0.32852 -0.00044 0.00000 -0.08242 -0.08243 0.24610 D19 1.00333 -0.00040 0.00000 0.00510 0.00495 1.00828 D20 -1.81795 -0.00160 0.00000 0.01017 0.01007 -1.80788 D21 3.13890 -0.00025 0.00000 0.00670 0.00664 -3.13765 D22 0.31762 -0.00145 0.00000 0.01178 0.01176 0.32938 D23 -0.90051 -0.00132 0.00000 0.00785 0.00782 -0.89269 D24 2.56139 -0.00252 0.00000 0.01293 0.01295 2.57434 D25 -1.44324 0.00198 0.00000 -0.00703 -0.00690 -1.45014 D26 2.61778 0.00206 0.00000 -0.00874 -0.00867 2.60911 D27 0.57130 0.00221 0.00000 -0.00999 -0.00991 0.56139 D28 0.44342 0.00254 0.00000 -0.00194 -0.00192 0.44150 D29 -1.77875 0.00262 0.00000 -0.00365 -0.00369 -1.78245 D30 2.45795 0.00277 0.00000 -0.00489 -0.00493 2.45302 D31 2.68307 0.00171 0.00000 -0.00306 -0.00301 2.68007 D32 0.46090 0.00179 0.00000 -0.00477 -0.00478 0.45613 D33 -1.58557 0.00194 0.00000 -0.00602 -0.00602 -1.59159 D34 0.74118 0.00012 0.00000 0.04265 0.04262 0.78380 D35 -1.38611 -0.00015 0.00000 0.05681 0.05678 -1.32933 D36 2.85351 -0.00017 0.00000 0.05898 0.05895 2.91246 D37 2.92774 0.00024 0.00000 0.03568 0.03569 2.96343 D38 0.80045 -0.00003 0.00000 0.04983 0.04985 0.85030 D39 -1.24312 -0.00005 0.00000 0.05201 0.05202 -1.19110 D40 -1.17922 0.00075 0.00000 0.04122 0.04125 -1.13797 D41 2.97667 0.00047 0.00000 0.05538 0.05542 3.03209 D42 0.93310 0.00046 0.00000 0.05755 0.05759 0.99069 D43 -1.04922 0.00046 0.00000 -0.00827 -0.00811 -1.05733 D44 1.95586 0.00128 0.00000 -0.03287 -0.03276 1.92310 D45 3.08717 0.00031 0.00000 0.00266 0.00273 3.08990 D46 -0.19094 0.00113 0.00000 -0.02194 -0.02191 -0.21285 D47 0.94943 0.00076 0.00000 0.00477 0.00481 0.95424 D48 -2.32869 0.00158 0.00000 -0.01983 -0.01984 -2.34852 D49 2.67819 0.00137 0.00000 -0.00927 -0.00937 2.66882 D50 -1.52814 0.00127 0.00000 -0.01212 -0.01220 -1.54034 D51 0.64500 0.00092 0.00000 -0.00840 -0.00854 0.63646 D52 0.71907 0.00130 0.00000 -0.00160 -0.00160 0.71747 D53 2.79593 0.00121 0.00000 -0.00445 -0.00443 2.79150 D54 -1.31412 0.00086 0.00000 -0.00073 -0.00078 -1.31489 D55 -1.44401 0.00182 0.00000 -0.00318 -0.00319 -1.44720 D56 0.63284 0.00172 0.00000 -0.00602 -0.00601 0.62683 D57 2.80598 0.00137 0.00000 -0.00230 -0.00236 2.80362 D58 0.13138 -0.00053 0.00000 -0.00932 -0.00929 0.12208 D59 -2.90887 -0.00110 0.00000 0.00881 0.00885 -2.90002 D60 3.02094 0.00050 0.00000 -0.01426 -0.01427 3.00667 D61 -0.01930 -0.00008 0.00000 0.00387 0.00387 -0.01543 D62 2.86942 0.00114 0.00000 -0.00665 -0.00669 2.86273 D63 -0.26125 0.00101 0.00000 -0.00565 -0.00568 -0.26693 D64 0.02865 0.00001 0.00000 -0.00244 -0.00243 0.02622 D65 -3.10202 -0.00012 0.00000 -0.00143 -0.00142 -3.10344 D66 -3.00727 -0.00069 0.00000 0.01999 0.02006 -2.98721 D67 0.12341 -0.00076 0.00000 0.01966 0.01971 0.14312 D68 0.00281 0.00012 0.00000 -0.00386 -0.00387 -0.00106 D69 3.13349 0.00005 0.00000 -0.00420 -0.00422 3.12927 D70 0.58042 -0.00201 0.00000 -0.00143 -0.00148 0.57894 D71 2.81303 -0.00221 0.00000 0.00057 0.00057 2.81360 D72 -1.40496 -0.00234 0.00000 0.00029 0.00029 -1.40467 D73 -1.42534 -0.00238 0.00000 0.00068 0.00064 -1.42470 D74 0.80727 -0.00258 0.00000 0.00268 0.00270 0.80996 D75 2.87246 -0.00271 0.00000 0.00240 0.00241 2.87487 D76 2.76608 -0.00229 0.00000 0.00217 0.00211 2.76818 D77 -1.28450 -0.00250 0.00000 0.00418 0.00416 -1.28034 D78 0.78070 -0.00262 0.00000 0.00389 0.00388 0.78457 D79 0.01602 -0.00011 0.00000 0.00225 0.00227 0.01829 D80 -3.11590 -0.00005 0.00000 0.00256 0.00258 -3.11332 D81 -0.02689 0.00006 0.00000 -0.00009 -0.00010 -0.02699 D82 3.10500 0.00018 0.00000 -0.00098 -0.00100 3.10399 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.132749 0.001800 NO RMS Displacement 0.022976 0.001200 NO Predicted change in Energy= 1.461793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031375 -0.178690 0.139571 2 6 0 0.049404 0.059118 1.682464 3 6 0 2.489943 0.067597 0.697082 4 6 0 1.410250 0.064505 -0.443330 5 1 0 -0.365506 -1.185714 -0.071743 6 1 0 -0.736460 0.515198 -0.301443 7 1 0 1.656461 -0.714644 -1.152636 8 1 0 1.456655 1.012718 -0.965150 9 6 0 0.957962 -1.049880 2.111215 10 6 0 2.154877 -1.101270 1.561077 11 1 0 3.486812 0.055789 0.284186 12 1 0 -0.903642 0.022913 2.186903 13 6 0 2.255411 1.284774 1.655679 14 1 0 2.652432 0.999130 2.621390 15 1 0 2.759786 2.189557 1.342368 16 6 0 0.734226 1.467942 1.772634 17 1 0 0.441158 2.049488 2.635676 18 1 0 0.397607 2.006503 0.894490 19 6 0 2.771618 -2.420957 1.842888 20 6 0 0.676527 -2.341814 2.784798 21 8 0 1.825596 -3.116693 2.601281 22 8 0 3.819215 -2.888488 1.533086 23 8 0 -0.281073 -2.737328 3.367070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563201 0.000000 3 C 2.593939 2.631972 0.000000 4 C 1.573912 2.524070 1.570441 0.000000 5 H 1.081848 2.190662 3.211771 2.203278 0.000000 6 H 1.083106 2.182081 3.406916 2.198095 1.755981 7 H 2.192221 3.349497 2.174408 1.082038 2.340638 8 H 2.203200 3.146358 2.173466 1.083309 2.991914 9 C 2.371738 1.496389 2.365479 2.823494 2.556429 10 C 2.766141 2.407125 1.491646 2.435395 3.004258 11 H 3.528956 3.710924 1.079059 2.200332 4.063049 12 H 2.234516 1.078919 3.706478 3.503420 2.617604 13 C 3.109615 2.523770 1.566983 2.570835 3.994560 14 H 3.840509 2.922492 2.144090 3.436430 4.597223 15 H 3.853037 3.464189 2.234262 3.086391 4.812444 16 C 2.442220 1.569043 2.490044 2.708716 3.413653 17 H 3.379143 2.241353 3.447254 3.789404 4.295040 18 H 2.351382 2.129427 2.859405 2.566431 3.421432 19 C 3.973137 3.686048 2.754108 3.641103 3.877265 20 C 3.489622 2.715308 3.667738 4.092619 3.253034 21 O 4.259134 3.752979 3.769221 4.422916 3.959124 22 O 4.910391 4.787710 3.347283 4.292959 4.794456 23 O 4.126225 3.281345 4.761825 5.022947 3.773603 6 7 8 9 10 6 H 0.000000 7 H 2.821898 0.000000 8 H 2.344736 1.748958 0.000000 9 C 3.337882 3.354550 3.737249 0.000000 10 C 3.800234 2.786062 3.367237 1.318294 0.000000 11 H 4.288361 2.451165 2.568675 3.309927 2.177909 12 H 2.542077 4.272076 4.060314 2.149926 3.318129 13 C 3.657030 3.499007 2.753320 2.709520 2.390035 14 H 4.501303 4.262893 3.780653 2.707388 2.404892 15 H 4.210621 3.984565 2.899610 3.785716 3.353102 16 C 2.715223 3.764492 2.867855 2.550318 2.943443 17 H 3.516746 4.844450 3.882277 3.185629 3.744179 18 H 2.222691 3.630438 2.359545 3.337049 3.631886 19 C 5.052303 3.623292 4.626481 2.289366 1.483698 20 C 4.436658 4.371652 5.091522 1.483918 2.285161 21 O 5.308537 4.459859 5.468782 2.294486 2.291806 22 O 5.975345 4.076298 5.200220 3.449853 2.442325 23 O 4.923849 5.317240 5.987544 2.441283 3.445599 11 12 13 14 15 11 H 0.000000 12 H 4.785132 0.000000 13 C 2.215343 3.442979 0.000000 14 H 2.654921 3.713144 1.082504 0.000000 15 H 2.490238 4.339157 1.082215 1.750582 0.000000 16 C 3.433130 2.223137 1.536630 2.149345 2.192886 17 H 4.333630 2.473236 2.199249 2.448099 2.658627 18 H 3.704179 2.701520 2.133481 3.013506 2.411222 19 C 3.012527 4.427005 3.746193 3.509597 4.637618 20 C 4.460859 2.906259 4.113384 3.884947 5.191714 21 O 4.265349 4.180618 4.522368 4.198102 5.532979 22 O 3.215433 5.586512 4.458321 4.202305 5.190887 23 O 5.612721 3.065830 5.053703 4.808597 6.133550 16 17 18 19 20 16 C 0.000000 17 H 1.081169 0.000000 18 H 1.083743 1.742261 0.000000 19 C 4.390835 5.103375 5.112513 0.000000 20 C 3.942340 4.400133 4.749624 2.298449 0.000000 21 O 4.785041 5.348577 5.585644 1.397915 1.398026 22 O 5.343503 6.083633 6.006343 1.188286 3.426679 23 O 4.610569 4.895934 5.392420 3.426682 1.188474 21 22 23 21 O 0.000000 22 O 2.273244 0.000000 23 O 2.273413 4.494298 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 -1.523565 0.771729 1.387564 2 6 0 -1.108854 1.294297 -0.026132 3 6 0 -1.071243 -1.337267 -0.053290 4 6 0 -1.715970 -0.785817 1.268268 5 1 0 -0.761590 1.009078 2.117943 6 1 0 -2.449783 1.241855 1.694519 7 1 0 -1.253211 -1.279343 2.112716 8 1 0 -2.768452 -1.042383 1.272033 9 6 0 0.222419 0.636754 -0.211956 10 6 0 0.264219 -0.679198 -0.145463 11 1 0 -1.046282 -2.416029 -0.049074 12 1 0 -1.046323 2.368826 -0.100584 13 6 0 -1.826755 -0.762668 -1.300075 14 1 0 -1.114180 -0.749747 -2.114866 15 1 0 -2.675067 -1.359603 -1.608660 16 6 0 -2.217676 0.682121 -0.952226 17 1 0 -2.449861 1.280863 -1.822011 18 1 0 -3.112109 0.644663 -0.341419 19 6 0 1.674238 -1.122572 -0.016535 20 6 0 1.602416 1.172823 -0.110710 21 8 0 2.432480 0.051836 -0.016599 22 8 0 2.159331 -2.202721 0.083396 23 8 0 2.018374 2.285962 -0.091456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884389 0.8016024 0.6126879 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3209816224 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699271342 A.U. after 13 cycles Convg = 0.2507D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002890302 0.000831444 -0.001787435 2 6 0.000887146 0.000532163 0.000589489 3 6 0.001992161 0.000910740 0.002182606 4 6 -0.000666462 -0.000535995 -0.000625481 5 1 -0.000076060 0.000215290 -0.000404972 6 1 0.000150166 -0.000212453 -0.000210502 7 1 -0.000000426 0.000372464 -0.000446123 8 1 -0.000561514 -0.000456352 -0.000104023 9 6 -0.001730522 -0.002377809 -0.002640006 10 6 -0.004563004 -0.001944932 -0.004447216 11 1 0.000573302 -0.002188063 0.001347448 12 1 -0.001711538 0.000286334 -0.003219848 13 6 0.001061542 -0.002775764 0.001850408 14 1 0.002650170 0.004685151 0.000275638 15 1 -0.002444648 -0.000426162 -0.005184161 16 6 -0.001315842 0.000220157 -0.001387908 17 1 0.002295826 -0.004679473 0.003972472 18 1 -0.001979263 0.004415357 0.004221891 19 6 0.001969126 0.001599590 0.002889639 20 6 0.000679062 0.001667681 0.003440982 21 8 0.000228647 0.000221557 0.000435873 22 8 -0.000184758 -0.000174802 -0.000354274 23 8 -0.000143414 -0.000186123 -0.000394500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005184161 RMS 0.002080433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002700446 RMS 0.000992938 Search for a saddle point. Step number 86 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 Eigenvalues --- 0.00509 0.00577 0.00654 0.01510 0.01519 Eigenvalues --- 0.02123 0.02297 0.02488 0.03147 0.03283 Eigenvalues --- 0.04570 0.04668 0.04727 0.04801 0.04949 Eigenvalues --- 0.04995 0.05251 0.05767 0.05841 0.06956 Eigenvalues --- 0.07763 0.07770 0.08281 0.08298 0.09001 Eigenvalues --- 0.09208 0.09381 0.09785 0.11036 0.11228 Eigenvalues --- 0.11664 0.12748 0.14449 0.15212 0.21474 Eigenvalues --- 0.22089 0.23099 0.23358 0.23946 0.24955 Eigenvalues --- 0.25587 0.26311 0.27486 0.27792 0.28729 Eigenvalues --- 0.29902 0.33794 0.35218 0.36233 0.36818 Eigenvalues --- 0.36976 0.37126 0.37384 0.37657 0.37802 Eigenvalues --- 0.37838 0.38056 0.38088 0.38309 0.38529 Eigenvalues --- 0.59485 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00466 -0.01597 0.00025 0.00032 -0.00439 R6 R7 R8 R9 R10 1 -0.00003 -0.00635 -0.00624 -0.00265 -0.00002 R11 R12 R13 R14 R15 1 -0.00103 -0.00138 0.00037 -0.00212 -0.00041 R16 R17 R18 R19 R20 1 -0.00085 -0.00036 0.00071 0.01686 0.00019 R21 R22 R23 R24 R25 1 0.00019 0.00110 0.00002 0.00047 -0.00008 A1 A2 A3 A4 A5 1 0.00123 -0.02878 0.02801 -0.01122 0.00991 A6 A7 A8 A9 A10 1 0.00123 -0.00503 -0.00729 0.02927 0.01277 A11 A12 A13 A14 A15 1 -0.02013 -0.00870 0.04699 0.01129 -0.05387 A16 A17 A18 A19 A20 1 -0.01379 0.00065 0.00726 -0.01308 0.01924 A21 A22 A23 A24 A25 1 -0.01688 0.04528 -0.03416 0.00059 -0.01313 A26 A27 A28 A29 A30 1 0.02632 0.00116 0.01642 -0.00509 0.00055 A31 A32 A33 A34 A35 1 0.01412 -0.01566 0.00588 0.00526 0.00594 A36 A37 A38 A39 A40 1 -0.01340 0.01255 -0.01571 0.00562 -0.01578 A41 A42 A43 A44 A45 1 0.01466 0.00181 -0.00096 0.00095 0.00004 A46 A47 A48 A49 D1 1 -0.00139 0.00141 0.00003 0.00066 -0.07759 D2 D3 D4 D5 D6 1 -0.08605 -0.09111 -0.10720 -0.11566 -0.12072 D7 D8 D9 D10 D11 1 -0.10592 -0.11438 -0.11944 0.13129 0.19224 D12 D13 D14 D15 D16 1 0.19461 0.17210 0.23305 0.23542 0.17135 D17 D18 D19 D20 D21 1 0.23231 0.23468 -0.02241 -0.08254 -0.02777 D22 D23 D24 D25 D26 1 -0.08790 -0.04600 -0.10613 0.06971 0.09261 D27 D28 D29 D30 D31 1 0.09524 0.07146 0.09435 0.09699 0.06424 D32 D33 D34 D35 D36 1 0.08713 0.08976 -0.12529 -0.17070 -0.17745 D37 D38 D39 D40 D41 1 -0.10454 -0.14995 -0.15670 -0.12607 -0.17148 D42 D43 D44 D45 D46 1 -0.17823 0.03662 0.14571 -0.00309 0.10600 D47 D48 D49 D50 D51 1 -0.00476 0.10433 0.09443 0.10122 0.07794 D52 D53 D54 D55 D56 1 0.06184 0.06864 0.04535 0.07417 0.08096 D57 D58 D59 D60 D61 1 0.05768 0.01612 -0.06380 0.06892 -0.01099 D62 D63 D64 D65 D66 1 0.05809 0.05297 0.00424 -0.00088 -0.09265 D67 D68 D69 D70 D71 1 -0.08973 0.01365 0.01656 -0.06242 -0.08523 D72 D73 D74 D75 D76 1 -0.08271 -0.08485 -0.10765 -0.10514 -0.08695 D77 D78 D79 D80 D81 1 -0.10975 -0.10724 -0.01084 -0.01344 0.00471 D82 1 0.00927 RFO step: Lambda0=9.085327261D-03 Lambda=-7.52045927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.178 Iteration 1 RMS(Cart)= 0.02286331 RMS(Int)= 0.00047873 Iteration 2 RMS(Cart)= 0.00054371 RMS(Int)= 0.00007353 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95402 0.00198 0.00000 -0.00171 -0.00168 2.95234 R2 2.97426 -0.00104 0.00000 0.00294 0.00299 2.97725 R3 2.04440 -0.00010 0.00000 -0.00006 -0.00006 2.04433 R4 2.04677 -0.00015 0.00000 -0.00020 -0.00020 2.04657 R5 2.82777 0.00014 0.00000 0.00007 0.00007 2.82783 R6 2.03886 0.00000 0.00000 0.00013 0.00013 2.03899 R7 2.96506 0.00029 0.00000 0.00068 0.00066 2.96572 R8 2.96770 0.00138 0.00000 0.00055 0.00054 2.96825 R9 2.81880 0.00005 0.00000 0.00080 0.00079 2.81959 R10 2.03913 0.00004 0.00000 0.00012 0.00012 2.03925 R11 2.96117 0.00057 0.00000 -0.00147 -0.00147 2.95970 R12 2.04476 0.00002 0.00000 0.00045 0.00045 2.04521 R13 2.04716 -0.00037 0.00000 -0.00012 -0.00012 2.04704 R14 2.49121 0.00017 0.00000 0.00022 0.00021 2.49142 R15 2.80420 -0.00001 0.00000 0.00008 0.00007 2.80427 R16 2.80378 -0.00007 0.00000 0.00029 0.00029 2.80408 R17 2.04564 -0.00002 0.00000 0.00017 0.00017 2.04580 R18 2.04509 0.00001 0.00000 -0.00007 -0.00007 2.04502 R19 2.90381 0.00075 0.00000 -0.00224 -0.00225 2.90156 R20 2.04311 0.00003 0.00000 0.00003 0.00003 2.04314 R21 2.04798 -0.00061 0.00000 -0.00002 -0.00002 2.04796 R22 2.64168 -0.00002 0.00000 -0.00029 -0.00029 2.64139 R23 2.24554 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64189 0.00002 0.00000 0.00001 0.00000 2.64188 R25 2.24589 -0.00002 0.00000 -0.00001 -0.00001 2.24588 A1 1.86994 0.00035 0.00000 0.00273 0.00232 1.87226 A2 1.92875 -0.00011 0.00000 0.00832 0.00840 1.93715 A3 1.91566 0.00027 0.00000 -0.01013 -0.01000 1.90566 A4 1.93305 -0.00040 0.00000 0.00296 0.00304 1.93609 A5 1.92461 -0.00003 0.00000 -0.00300 -0.00290 1.92171 A6 1.89204 -0.00008 0.00000 -0.00101 -0.00104 1.89100 A7 1.77362 0.00034 0.00000 0.00662 0.00655 1.78016 A8 1.99403 -0.00016 0.00000 -0.00073 -0.00061 1.99343 A9 1.78838 0.00087 0.00000 -0.00595 -0.00607 1.78231 A10 1.95789 0.00018 0.00000 -0.00292 -0.00293 1.95496 A11 1.96489 -0.00087 0.00000 0.00179 0.00188 1.96677 A12 1.97012 -0.00028 0.00000 0.00146 0.00145 1.97157 A13 1.83863 0.00030 0.00000 -0.01241 -0.01251 1.82611 A14 1.93612 0.00003 0.00000 -0.00249 -0.00239 1.93373 A15 1.92076 0.00030 0.00000 0.01551 0.01541 1.93617 A16 2.00488 -0.00006 0.00000 0.00232 0.00227 2.00715 A17 1.79335 -0.00070 0.00000 0.00071 0.00086 1.79421 A18 1.96151 0.00011 0.00000 -0.00309 -0.00312 1.95839 A19 1.94023 0.00004 0.00000 0.00387 0.00338 1.94361 A20 1.91764 0.00004 0.00000 -0.00620 -0.00610 1.91153 A21 1.93144 -0.00035 0.00000 0.00528 0.00531 1.93675 A22 1.89759 0.00034 0.00000 -0.01382 -0.01368 1.88391 A23 1.89507 0.00012 0.00000 0.01106 0.01113 1.90620 A24 1.88049 -0.00019 0.00000 -0.00050 -0.00050 1.87999 A25 2.04945 -0.00005 0.00000 0.00315 0.00308 2.05253 A26 2.29180 0.00040 0.00000 -0.00373 -0.00370 2.28810 A27 1.90465 -0.00005 0.00000 0.00000 0.00002 1.90466 A28 1.99887 0.00035 0.00000 -0.00299 -0.00309 1.99577 A29 2.36546 -0.00027 0.00000 0.00084 0.00081 2.36627 A30 1.91008 0.00003 0.00000 -0.00021 -0.00024 1.90984 A31 1.86072 0.00004 0.00000 -0.00239 -0.00238 1.85834 A32 1.98510 -0.00034 0.00000 0.00077 0.00083 1.98593 A33 1.86222 0.00054 0.00000 0.00246 0.00233 1.86456 A34 1.88384 0.00008 0.00000 -0.00139 -0.00141 1.88242 A35 1.90353 0.00013 0.00000 -0.00044 -0.00035 1.90318 A36 1.96465 -0.00042 0.00000 0.00079 0.00077 1.96542 A37 1.89723 0.00008 0.00000 -0.00094 -0.00095 1.89628 A38 1.99383 -0.00022 0.00000 0.00137 0.00139 1.99522 A39 1.83803 0.00022 0.00000 -0.00007 -0.00010 1.83794 A40 1.97492 -0.00003 0.00000 0.00094 0.00098 1.97590 A41 1.88079 0.00010 0.00000 -0.00213 -0.00217 1.87862 A42 1.87058 -0.00012 0.00000 0.00056 0.00056 1.87115 A43 1.83840 -0.00002 0.00000 0.00020 0.00021 1.83861 A44 2.30084 0.00003 0.00000 -0.00025 -0.00025 2.30059 A45 2.14389 -0.00001 0.00000 0.00004 0.00003 2.14393 A46 1.84117 -0.00001 0.00000 0.00012 0.00011 1.84128 A47 2.29821 0.00003 0.00000 -0.00014 -0.00013 2.29808 A48 2.14375 -0.00002 0.00000 0.00001 0.00001 2.14376 A49 1.93006 0.00005 0.00000 -0.00007 -0.00007 1.92999 D1 -1.13529 0.00068 0.00000 0.03260 0.03259 -1.10270 D2 3.03570 0.00032 0.00000 0.03220 0.03220 3.06789 D3 0.89884 0.00015 0.00000 0.03482 0.03482 0.93366 D4 0.97221 0.00034 0.00000 0.04273 0.04271 1.01492 D5 -1.13998 -0.00002 0.00000 0.04233 0.04231 -1.09767 D6 3.00635 -0.00018 0.00000 0.04495 0.04494 3.05128 D7 3.05805 0.00035 0.00000 0.04027 0.04028 3.09834 D8 0.94586 -0.00001 0.00000 0.03987 0.03989 0.98575 D9 -1.19100 -0.00017 0.00000 0.04249 0.04251 -1.14849 D10 0.26938 -0.00060 0.00000 -0.05076 -0.05078 0.21860 D11 2.37070 -0.00012 0.00000 -0.06966 -0.06970 2.30101 D12 -1.83799 -0.00054 0.00000 -0.07090 -0.07089 -1.90888 D13 -1.83539 -0.00045 0.00000 -0.06432 -0.06430 -1.89970 D14 0.26593 0.00003 0.00000 -0.08322 -0.08322 0.18271 D15 2.34042 -0.00039 0.00000 -0.08446 -0.08441 2.25601 D16 2.35347 -0.00008 0.00000 -0.06302 -0.06306 2.29041 D17 -1.82839 0.00040 0.00000 -0.08191 -0.08197 -1.91037 D18 0.24610 -0.00002 0.00000 -0.08316 -0.08317 0.16293 D19 1.00828 -0.00039 0.00000 0.00461 0.00446 1.01274 D20 -1.80788 -0.00164 0.00000 0.00693 0.00683 -1.80105 D21 -3.13765 -0.00028 0.00000 0.00634 0.00628 -3.13137 D22 0.32938 -0.00153 0.00000 0.00866 0.00864 0.33802 D23 -0.89269 -0.00125 0.00000 0.00738 0.00736 -0.88532 D24 2.57434 -0.00249 0.00000 0.00970 0.00973 2.58407 D25 -1.45014 0.00192 0.00000 -0.00615 -0.00602 -1.45615 D26 2.60911 0.00206 0.00000 -0.00769 -0.00762 2.60149 D27 0.56139 0.00218 0.00000 -0.00907 -0.00900 0.55239 D28 0.44150 0.00243 0.00000 -0.00095 -0.00094 0.44056 D29 -1.78245 0.00257 0.00000 -0.00250 -0.00254 -1.78499 D30 2.45302 0.00269 0.00000 -0.00388 -0.00392 2.44910 D31 2.68007 0.00169 0.00000 -0.00219 -0.00213 2.67794 D32 0.45613 0.00183 0.00000 -0.00373 -0.00373 0.45239 D33 -1.59159 0.00196 0.00000 -0.00511 -0.00511 -1.59670 D34 0.78380 -0.00010 0.00000 0.04255 0.04252 0.82632 D35 -1.32933 -0.00041 0.00000 0.05690 0.05687 -1.27246 D36 2.91246 -0.00044 0.00000 0.05898 0.05895 2.97141 D37 2.96343 0.00004 0.00000 0.03575 0.03576 2.99920 D38 0.85030 -0.00027 0.00000 0.05010 0.05012 0.90042 D39 -1.19110 -0.00030 0.00000 0.05218 0.05219 -1.13890 D40 -1.13797 0.00042 0.00000 0.04121 0.04124 -1.09673 D41 3.03209 0.00011 0.00000 0.05555 0.05559 3.08768 D42 0.99069 0.00008 0.00000 0.05764 0.05767 1.04836 D43 -1.05733 0.00049 0.00000 -0.00775 -0.00760 -1.06493 D44 1.92310 0.00148 0.00000 -0.02938 -0.02927 1.89383 D45 3.08990 0.00027 0.00000 0.00293 0.00300 3.09290 D46 -0.21285 0.00126 0.00000 -0.01870 -0.01868 -0.23153 D47 0.95424 0.00065 0.00000 0.00495 0.00499 0.95923 D48 -2.34852 0.00164 0.00000 -0.01668 -0.01668 -2.36521 D49 2.66882 0.00146 0.00000 -0.00846 -0.00856 2.66026 D50 -1.54034 0.00139 0.00000 -0.01133 -0.01141 -1.55174 D51 0.63646 0.00103 0.00000 -0.00798 -0.00812 0.62834 D52 0.71747 0.00134 0.00000 -0.00078 -0.00078 0.71668 D53 2.79150 0.00127 0.00000 -0.00366 -0.00364 2.78786 D54 -1.31489 0.00090 0.00000 -0.00030 -0.00035 -1.31524 D55 -1.44720 0.00181 0.00000 -0.00236 -0.00237 -1.44957 D56 0.62683 0.00173 0.00000 -0.00524 -0.00523 0.62160 D57 2.80362 0.00137 0.00000 -0.00188 -0.00194 2.80169 D58 0.12208 -0.00045 0.00000 -0.00935 -0.00932 0.11276 D59 -2.90002 -0.00115 0.00000 0.00651 0.00655 -2.89347 D60 3.00667 0.00062 0.00000 -0.01202 -0.01202 2.99465 D61 -0.01543 -0.00008 0.00000 0.00385 0.00385 -0.01159 D62 2.86273 0.00116 0.00000 -0.00420 -0.00425 2.85848 D63 -0.26693 0.00104 0.00000 -0.00333 -0.00337 -0.27030 D64 0.02622 0.00000 0.00000 -0.00255 -0.00255 0.02367 D65 -3.10344 -0.00012 0.00000 -0.00169 -0.00167 -3.10511 D66 -2.98721 -0.00085 0.00000 0.01734 0.01740 -2.96981 D67 0.14312 -0.00089 0.00000 0.01708 0.01713 0.16025 D68 -0.00106 0.00012 0.00000 -0.00371 -0.00372 -0.00478 D69 3.12927 0.00009 0.00000 -0.00397 -0.00399 3.12528 D70 0.57894 -0.00196 0.00000 -0.00244 -0.00249 0.57644 D71 2.81360 -0.00221 0.00000 -0.00066 -0.00066 2.81294 D72 -1.40467 -0.00231 0.00000 -0.00080 -0.00081 -1.40548 D73 -1.42470 -0.00236 0.00000 -0.00071 -0.00075 -1.42545 D74 0.80996 -0.00261 0.00000 0.00107 0.00108 0.81104 D75 2.87487 -0.00270 0.00000 0.00093 0.00093 2.87581 D76 2.76818 -0.00228 0.00000 0.00084 0.00077 2.76896 D77 -1.28034 -0.00253 0.00000 0.00262 0.00261 -1.27773 D78 0.78457 -0.00262 0.00000 0.00248 0.00246 0.78703 D79 0.01829 -0.00012 0.00000 0.00203 0.00205 0.02033 D80 -3.11332 -0.00009 0.00000 0.00226 0.00229 -3.11103 D81 -0.02699 0.00007 0.00000 0.00013 0.00011 -0.02688 D82 3.10399 0.00018 0.00000 -0.00064 -0.00067 3.10333 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.126255 0.001800 NO RMS Displacement 0.022867 0.001200 NO Predicted change in Energy= 5.165284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035441 -0.164358 0.143009 2 6 0 0.050474 0.058743 1.686922 3 6 0 2.490646 0.077245 0.702135 4 6 0 1.413593 0.040366 -0.440575 5 1 0 -0.407772 -1.154066 -0.085396 6 1 0 -0.715039 0.562544 -0.284368 7 1 0 1.656771 -0.781455 -1.101485 8 1 0 1.473655 0.955650 -1.016829 9 6 0 0.962994 -1.048875 2.110923 10 6 0 2.162997 -1.093821 1.566720 11 1 0 3.487612 0.074498 0.289151 12 1 0 -0.900961 0.015332 2.193974 13 6 0 2.249698 1.293373 1.659201 14 1 0 2.648892 1.008354 2.624300 15 1 0 2.751201 2.200222 1.347384 16 6 0 0.729220 1.470800 1.778516 17 1 0 0.434394 2.051361 2.641640 18 1 0 0.391401 2.008114 0.900081 19 6 0 2.777881 -2.417105 1.836271 20 6 0 0.679919 -2.346922 2.772035 21 8 0 1.829765 -3.119862 2.585239 22 8 0 3.825685 -2.882286 1.523652 23 8 0 -0.279700 -2.748099 3.347056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562312 0.000000 3 C 2.598482 2.631461 0.000000 4 C 1.575494 2.526791 1.570729 0.000000 5 H 1.081814 2.195906 3.246099 2.206851 0.000000 6 H 1.083001 2.173892 3.388970 2.197304 1.755207 7 H 2.189328 3.325859 2.164661 1.082279 2.331012 8 H 2.208396 3.184361 2.181903 1.083246 2.976279 9 C 2.377378 1.496425 2.363589 2.810628 2.591116 10 C 2.779206 2.409483 1.492065 2.424298 3.056464 11 H 3.534164 3.710517 1.079122 2.198914 4.101667 12 H 2.233354 1.078988 3.705727 3.506941 2.608880 13 C 3.105749 2.522235 1.566205 2.584213 4.011947 14 H 3.838971 2.920996 2.141664 3.443316 4.621873 15 H 3.848003 3.463401 2.234114 3.106601 4.825268 16 C 2.435842 1.569392 2.490625 2.727430 3.414212 17 H 3.372434 2.242635 3.447751 3.808278 4.291938 18 H 2.339868 2.129647 2.859067 2.591190 3.407231 19 C 3.982059 3.686581 2.755096 3.617247 3.928926 20 C 3.491004 2.713097 3.666034 4.069188 3.281904 21 O 4.263623 3.751850 3.768864 4.394973 4.000402 22 O 4.919513 4.788374 3.349037 4.268287 4.847467 23 O 4.123263 3.277716 4.759516 4.998893 3.786697 6 7 8 9 10 6 H 0.000000 7 H 2.845962 0.000000 8 H 2.341242 1.748780 0.000000 9 C 3.339144 3.297333 3.749897 0.000000 10 C 3.801732 2.733708 3.369013 1.318403 0.000000 11 H 4.269589 2.453264 2.556959 3.309761 2.179852 12 H 2.544835 4.246989 4.102713 2.147967 3.318359 13 C 3.619563 3.503978 2.806677 2.710310 2.390557 14 H 4.469354 4.250788 3.826458 2.708874 2.402854 15 H 4.166464 4.010627 2.961517 3.786463 3.353328 16 C 2.676995 3.771924 2.938284 2.552235 2.945820 17 H 3.478404 4.850777 3.957909 3.189442 3.746424 18 H 2.171820 3.659115 2.439979 3.337369 3.633863 19 C 5.057263 3.544383 4.606156 2.289389 1.483853 20 C 4.444379 4.290581 5.088467 1.483957 2.285294 21 O 5.317028 4.369211 5.450826 2.294615 2.292000 22 O 5.979462 4.001128 5.168738 3.449824 2.442333 23 O 4.933266 5.235182 5.986276 2.441245 3.445722 11 12 13 14 15 11 H 0.000000 12 H 4.784499 0.000000 13 C 2.212493 3.441805 0.000000 14 H 2.651124 3.711162 1.082593 0.000000 15 H 2.486134 4.339210 1.082179 1.749724 0.000000 16 C 3.431704 2.224518 1.535438 2.148103 2.192336 17 H 4.331782 2.475680 2.198877 2.447890 2.657979 18 H 3.701166 2.704725 2.130818 3.011431 2.409489 19 C 3.017513 4.424769 3.752063 3.517300 4.643214 20 C 4.462189 2.900618 4.117566 3.893142 5.195802 21 O 4.269006 4.176050 4.528855 4.208878 5.539370 22 O 3.221934 5.584506 4.465225 4.211098 5.197834 23 O 5.613419 3.058123 5.057687 4.817672 6.137665 16 17 18 19 20 16 C 0.000000 17 H 1.081183 0.000000 18 H 1.083732 1.742626 0.000000 19 C 4.395015 5.109574 5.114128 0.000000 20 C 3.945189 4.407061 4.749083 2.298265 0.000000 21 O 4.789173 5.356472 5.586124 1.397763 1.398025 22 O 5.348122 6.090289 6.008258 1.188283 3.426502 23 O 4.612737 4.903301 5.390698 3.426489 1.188470 21 22 23 21 O 0.000000 22 O 2.273126 0.000000 23 O 2.273415 4.494106 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 -1.532572 0.773509 1.383752 2 6 0 -1.114183 1.290090 -0.030078 3 6 0 -1.067980 -1.340861 -0.053503 4 6 0 -1.679384 -0.792032 1.285212 5 1 0 -0.797695 1.046575 2.129213 6 1 0 -2.480052 1.219648 1.659670 7 1 0 -1.152055 -1.257246 2.107908 8 1 0 -2.719175 -1.088712 1.350305 9 6 0 0.218092 0.635313 -0.218748 10 6 0 0.266122 -0.680764 -0.156955 11 1 0 -1.043967 -2.419710 -0.049753 12 1 0 -1.051419 2.364428 -0.108005 13 6 0 -1.834680 -0.770117 -1.294237 14 1 0 -1.126895 -0.757392 -2.113314 15 1 0 -2.682392 -1.370534 -1.597543 16 6 0 -2.227201 0.673550 -0.948806 17 1 0 -2.467349 1.269513 -1.818354 18 1 0 -3.117355 0.633164 -0.331984 19 6 0 1.677843 -1.117273 -0.021585 20 6 0 1.595319 1.177694 -0.112926 21 8 0 2.430460 0.060563 -0.017881 22 8 0 2.167488 -2.195152 0.080596 23 8 0 2.005814 2.292792 -0.090327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869909 0.8024009 0.6132225 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3109800365 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698769391 A.U. after 13 cycles Convg = 0.2461D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002871230 0.001193120 -0.001903608 2 6 0.000795264 0.000683961 0.000639770 3 6 0.002176420 0.000741709 0.002354581 4 6 -0.000654747 -0.000918253 -0.000700620 5 1 0.000488882 -0.000104283 0.000126911 6 1 -0.000239135 -0.000804991 -0.000609567 7 1 0.000011860 0.000913422 -0.001169142 8 1 -0.000679154 0.000028153 0.000697009 9 6 -0.001826060 -0.002493379 -0.002672247 10 6 -0.005135435 -0.001977627 -0.004726091 11 1 0.000592419 -0.002583258 0.001348820 12 1 -0.001789968 0.000583633 -0.003315185 13 6 0.001301263 -0.002616447 0.001741206 14 1 0.002657266 0.004714270 0.000278030 15 1 -0.002499946 -0.000416762 -0.005253431 16 6 -0.001123379 0.000112396 -0.001384368 17 1 0.002342387 -0.004707571 0.004005202 18 1 -0.002009712 0.004424649 0.004238697 19 6 0.002150257 0.001691648 0.003085606 20 6 0.000676603 0.001677571 0.003549762 21 8 0.000239094 0.000228539 0.000464271 22 8 -0.000196039 -0.000183575 -0.000386137 23 8 -0.000149368 -0.000186924 -0.000409468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005253431 RMS 0.002159061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002708132 RMS 0.001009227 Search for a saddle point. Step number 87 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 Eigenvalues --- 0.00490 0.00534 0.00657 0.01512 0.01519 Eigenvalues --- 0.02114 0.02301 0.02487 0.03148 0.03285 Eigenvalues --- 0.04572 0.04672 0.04727 0.04803 0.04943 Eigenvalues --- 0.04996 0.05244 0.05798 0.05844 0.06956 Eigenvalues --- 0.07765 0.07772 0.08281 0.08298 0.09002 Eigenvalues --- 0.09220 0.09390 0.09799 0.11016 0.11239 Eigenvalues --- 0.11665 0.12791 0.14412 0.15173 0.21458 Eigenvalues --- 0.22090 0.23098 0.23362 0.23972 0.25053 Eigenvalues --- 0.25589 0.26321 0.27505 0.27813 0.28800 Eigenvalues --- 0.29901 0.33796 0.35220 0.36216 0.36817 Eigenvalues --- 0.36979 0.37126 0.37385 0.37655 0.37803 Eigenvalues --- 0.37839 0.38056 0.38089 0.38309 0.38529 Eigenvalues --- 0.59513 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00585 -0.01024 0.00024 0.00069 0.00021 R6 R7 R8 R9 R10 1 -0.00046 -0.00235 -0.00146 -0.00262 -0.00043 R11 R12 R13 R14 R15 1 0.00540 -0.00154 0.00050 -0.00030 -0.00015 R16 R17 R18 R19 R20 1 -0.00094 -0.00058 0.00017 0.00706 -0.00008 R21 R22 R23 R24 R25 1 0.00004 0.00081 0.00002 -0.00014 0.00004 A1 A2 A3 A4 A5 1 -0.00674 -0.02803 0.03325 -0.00993 0.00859 A6 A7 A8 A9 A10 1 0.00372 -0.02269 0.00221 0.01981 0.00934 A11 A12 A13 A14 A15 1 -0.00514 -0.00451 0.04152 0.00761 -0.05117 A16 A17 A18 A19 A20 1 -0.00682 -0.00300 0.01028 -0.00962 0.02013 A21 A22 A23 A24 A25 1 -0.01813 0.04595 -0.03808 0.00192 -0.00976 A26 A27 A28 A29 A30 1 0.00954 -0.00037 0.00995 -0.00312 0.00083 A31 A32 A33 A34 A35 1 0.00699 -0.00182 -0.00773 0.00444 -0.00003 A36 A37 A38 A39 A40 1 -0.00132 0.00222 -0.00368 0.00003 -0.00298 A41 A42 A43 A44 A45 1 0.00774 -0.00242 -0.00060 0.00074 -0.00013 A46 A47 A48 A49 D1 1 -0.00010 0.00022 -0.00009 0.00015 -0.10999 D2 D3 D4 D5 D6 1 -0.10766 -0.11657 -0.14323 -0.14090 -0.14981 D7 D8 D9 D10 D11 1 -0.13473 -0.13239 -0.14131 0.17085 0.23498 D12 D13 D14 D15 D16 1 0.23891 0.21545 0.27957 0.28351 0.21158 D17 D18 D19 D20 D21 1 0.27571 0.27964 -0.01418 -0.01109 -0.02074 D22 D23 D24 D25 D26 1 -0.01765 -0.02331 -0.02022 0.01675 0.02175 D27 D28 D29 D30 D31 1 0.02669 -0.00093 0.00407 0.00901 0.00368 D32 D33 D34 D35 D36 1 0.00868 0.01362 -0.14164 -0.19011 -0.19733 D37 D38 D39 D40 D41 1 -0.11896 -0.16743 -0.17465 -0.13767 -0.18614 D42 D43 D44 D45 D46 1 -0.19336 0.02360 0.08553 -0.01136 0.05056 D47 D48 D49 D50 D51 1 -0.01817 0.04375 0.02436 0.03344 0.02472 D52 D53 D54 D55 D56 1 -0.00136 0.00772 -0.00100 0.00319 0.01226 D57 D58 D59 D60 D61 1 0.00355 0.03205 -0.01309 0.03188 -0.01326 D62 D63 D64 D65 D66 1 0.00495 0.00253 0.00941 0.00699 -0.04830 D67 D68 D69 D70 D71 1 -0.04772 0.01221 0.01278 0.01233 0.00695 D72 D73 D74 D75 D76 1 0.00728 0.00820 0.00282 0.00315 0.00349 D77 D78 D79 D80 D81 1 -0.00189 -0.00156 -0.00601 -0.00653 -0.00143 D82 1 0.00072 RFO step: Lambda0=5.598734019D-03 Lambda=-9.36813780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.02341822 RMS(Int)= 0.00046180 Iteration 2 RMS(Cart)= 0.00052432 RMS(Int)= 0.00007579 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95234 0.00199 0.00000 -0.00166 -0.00164 2.95070 R2 2.97725 -0.00102 0.00000 0.00162 0.00165 2.97890 R3 2.04433 -0.00010 0.00000 -0.00006 -0.00006 2.04427 R4 2.04657 -0.00015 0.00000 -0.00024 -0.00024 2.04633 R5 2.82783 0.00014 0.00000 -0.00082 -0.00082 2.82701 R6 2.03899 0.00000 0.00000 0.00019 0.00019 2.03918 R7 2.96572 0.00030 0.00000 -0.00014 -0.00016 2.96556 R8 2.96825 0.00139 0.00000 -0.00045 -0.00044 2.96780 R9 2.81959 0.00005 0.00000 0.00069 0.00069 2.82028 R10 2.03925 0.00004 0.00000 0.00018 0.00018 2.03943 R11 2.95970 0.00057 0.00000 -0.00245 -0.00244 2.95726 R12 2.04521 0.00002 0.00000 0.00043 0.00043 2.04564 R13 2.04704 -0.00038 0.00000 -0.00016 -0.00016 2.04687 R14 2.49142 0.00016 0.00000 -0.00018 -0.00020 2.49122 R15 2.80427 -0.00001 0.00000 0.00001 0.00001 2.80428 R16 2.80408 -0.00007 0.00000 0.00026 0.00025 2.80433 R17 2.04580 -0.00001 0.00000 0.00019 0.00019 2.04599 R18 2.04502 0.00001 0.00000 0.00004 0.00004 2.04506 R19 2.90156 0.00075 0.00000 -0.00015 -0.00018 2.90138 R20 2.04314 0.00003 0.00000 0.00007 0.00007 2.04321 R21 2.04796 -0.00062 0.00000 -0.00002 -0.00002 2.04794 R22 2.64139 -0.00001 0.00000 -0.00018 -0.00017 2.64122 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64188 0.00002 0.00000 0.00013 0.00013 2.64202 R25 2.24588 -0.00001 0.00000 -0.00003 -0.00003 2.24585 A1 1.87226 0.00033 0.00000 0.00365 0.00320 1.87546 A2 1.93715 -0.00015 0.00000 0.00719 0.00729 1.94444 A3 1.90566 0.00032 0.00000 -0.00980 -0.00966 1.89599 A4 1.93609 -0.00041 0.00000 0.00231 0.00240 1.93848 A5 1.92171 0.00001 0.00000 -0.00220 -0.00207 1.91963 A6 1.89100 -0.00008 0.00000 -0.00139 -0.00144 1.88956 A7 1.78016 0.00029 0.00000 0.00917 0.00908 1.78925 A8 1.99343 -0.00016 0.00000 -0.00230 -0.00218 1.99125 A9 1.78231 0.00093 0.00000 -0.00361 -0.00372 1.77860 A10 1.95496 0.00021 0.00000 -0.00191 -0.00192 1.95304 A11 1.96677 -0.00090 0.00000 -0.00122 -0.00114 1.96562 A12 1.97157 -0.00028 0.00000 0.00045 0.00044 1.97202 A13 1.82611 0.00035 0.00000 -0.01007 -0.01017 1.81594 A14 1.93373 0.00004 0.00000 -0.00149 -0.00139 1.93234 A15 1.93617 0.00024 0.00000 0.01329 0.01320 1.94937 A16 2.00715 -0.00007 0.00000 0.00069 0.00067 2.00782 A17 1.79421 -0.00071 0.00000 0.00133 0.00143 1.79564 A18 1.95839 0.00012 0.00000 -0.00327 -0.00330 1.95510 A19 1.94361 0.00002 0.00000 0.00240 0.00189 1.94550 A20 1.91153 0.00009 0.00000 -0.00555 -0.00546 1.90608 A21 1.93675 -0.00038 0.00000 0.00499 0.00505 1.94180 A22 1.88391 0.00040 0.00000 -0.01231 -0.01218 1.87173 A23 1.90620 0.00008 0.00000 0.01064 0.01073 1.91693 A24 1.87999 -0.00019 0.00000 -0.00075 -0.00077 1.87922 A25 2.05253 -0.00007 0.00000 0.00210 0.00200 2.05453 A26 2.28810 0.00042 0.00000 0.00009 0.00013 2.28823 A27 1.90466 -0.00004 0.00000 0.00030 0.00030 1.90497 A28 1.99577 0.00038 0.00000 -0.00145 -0.00154 1.99424 A29 2.36627 -0.00027 0.00000 0.00051 0.00056 2.36684 A30 1.90984 0.00003 0.00000 -0.00023 -0.00023 1.90962 A31 1.85834 0.00006 0.00000 -0.00087 -0.00086 1.85748 A32 1.98593 -0.00034 0.00000 -0.00181 -0.00173 1.98420 A33 1.86456 0.00052 0.00000 0.00467 0.00452 1.86907 A34 1.88242 0.00009 0.00000 -0.00106 -0.00109 1.88133 A35 1.90318 0.00014 0.00000 0.00076 0.00085 1.90402 A36 1.96542 -0.00042 0.00000 -0.00158 -0.00157 1.96385 A37 1.89628 0.00011 0.00000 0.00112 0.00106 1.89735 A38 1.99522 -0.00024 0.00000 -0.00098 -0.00095 1.99427 A39 1.83794 0.00022 0.00000 0.00088 0.00088 1.83881 A40 1.97590 -0.00003 0.00000 -0.00147 -0.00142 1.97449 A41 1.87862 0.00009 0.00000 -0.00067 -0.00070 1.87792 A42 1.87115 -0.00011 0.00000 0.00129 0.00128 1.87243 A43 1.83861 -0.00002 0.00000 0.00009 0.00009 1.83870 A44 2.30059 0.00003 0.00000 -0.00016 -0.00015 2.30044 A45 2.14393 -0.00001 0.00000 0.00006 0.00007 2.14400 A46 1.84128 -0.00002 0.00000 -0.00016 -0.00016 1.84111 A47 2.29808 0.00004 0.00000 0.00012 0.00013 2.29821 A48 2.14376 -0.00002 0.00000 0.00003 0.00003 2.14379 A49 1.92999 0.00006 0.00000 0.00005 0.00005 1.93003 D1 -1.10270 0.00052 0.00000 0.03526 0.03526 -1.06744 D2 3.06789 0.00016 0.00000 0.03279 0.03279 3.10068 D3 0.93366 -0.00003 0.00000 0.03588 0.03588 0.96954 D4 1.01492 0.00013 0.00000 0.04472 0.04470 1.05962 D5 -1.09767 -0.00023 0.00000 0.04225 0.04223 -1.05544 D6 3.05128 -0.00041 0.00000 0.04534 0.04532 3.09660 D7 3.09834 0.00015 0.00000 0.04119 0.04123 3.13956 D8 0.98575 -0.00021 0.00000 0.03872 0.03875 1.02450 D9 -1.14849 -0.00040 0.00000 0.04182 0.04184 -1.10665 D10 0.21860 -0.00035 0.00000 -0.05279 -0.05280 0.16579 D11 2.30101 0.00022 0.00000 -0.07018 -0.07022 2.23079 D12 -1.90888 -0.00020 0.00000 -0.07154 -0.07153 -1.98040 D13 -1.89970 -0.00013 0.00000 -0.06531 -0.06528 -1.96498 D14 0.18271 0.00044 0.00000 -0.08270 -0.08270 0.10002 D15 2.25601 0.00003 0.00000 -0.08407 -0.08401 2.17201 D16 2.29041 0.00023 0.00000 -0.06363 -0.06367 2.22674 D17 -1.91037 0.00080 0.00000 -0.08102 -0.08108 -1.99145 D18 0.16293 0.00038 0.00000 -0.08239 -0.08239 0.08054 D19 1.01274 -0.00040 0.00000 0.00238 0.00224 1.01498 D20 -1.80105 -0.00166 0.00000 -0.00823 -0.00833 -1.80939 D21 -3.13137 -0.00031 0.00000 0.00430 0.00425 -3.12712 D22 0.33802 -0.00157 0.00000 -0.00631 -0.00632 0.33170 D23 -0.88532 -0.00128 0.00000 0.00225 0.00225 -0.88308 D24 2.58407 -0.00254 0.00000 -0.00837 -0.00832 2.57574 D25 -1.45615 0.00196 0.00000 0.00469 0.00483 -1.45132 D26 2.60149 0.00210 0.00000 0.00650 0.00658 2.60807 D27 0.55239 0.00222 0.00000 0.00488 0.00496 0.55735 D28 0.44056 0.00243 0.00000 0.01288 0.01289 0.45345 D29 -1.78499 0.00258 0.00000 0.01469 0.01464 -1.77034 D30 2.44910 0.00270 0.00000 0.01307 0.01302 2.46212 D31 2.67794 0.00171 0.00000 0.00956 0.00963 2.68756 D32 0.45239 0.00185 0.00000 0.01137 0.01138 0.46377 D33 -1.59670 0.00197 0.00000 0.00975 0.00975 -1.58695 D34 0.82632 -0.00031 0.00000 0.04097 0.04093 0.86726 D35 -1.27246 -0.00069 0.00000 0.05426 0.05423 -1.21823 D36 2.97141 -0.00072 0.00000 0.05624 0.05619 3.02760 D37 2.99920 -0.00014 0.00000 0.03451 0.03451 3.03371 D38 0.90042 -0.00052 0.00000 0.04779 0.04781 0.94822 D39 -1.13890 -0.00055 0.00000 0.04977 0.04977 -1.08913 D40 -1.09673 0.00023 0.00000 0.03895 0.03897 -1.05775 D41 3.08768 -0.00015 0.00000 0.05223 0.05227 3.13995 D42 1.04836 -0.00019 0.00000 0.05421 0.05423 1.10259 D43 -1.06493 0.00052 0.00000 -0.00434 -0.00419 -1.06911 D44 1.89383 0.00162 0.00000 -0.01381 -0.01370 1.88013 D45 3.09290 0.00026 0.00000 0.00426 0.00432 3.09723 D46 -0.23153 0.00135 0.00000 -0.00520 -0.00519 -0.23672 D47 0.95923 0.00064 0.00000 0.00700 0.00704 0.96626 D48 -2.36521 0.00174 0.00000 -0.00246 -0.00247 -2.36768 D49 2.66026 0.00149 0.00000 0.00560 0.00551 2.66578 D50 -1.55174 0.00144 0.00000 0.00266 0.00260 -1.54915 D51 0.62834 0.00106 0.00000 0.00290 0.00278 0.63112 D52 0.71668 0.00135 0.00000 0.01119 0.01119 0.72788 D53 2.78786 0.00130 0.00000 0.00825 0.00828 2.79614 D54 -1.31524 0.00091 0.00000 0.00849 0.00846 -1.30678 D55 -1.44957 0.00182 0.00000 0.01129 0.01128 -1.43830 D56 0.62160 0.00177 0.00000 0.00835 0.00836 0.62996 D57 2.80169 0.00138 0.00000 0.00859 0.00854 2.81023 D58 0.11276 -0.00041 0.00000 -0.01135 -0.01134 0.10142 D59 -2.89347 -0.00118 0.00000 -0.00446 -0.00444 -2.89790 D60 2.99465 0.00068 0.00000 -0.00307 -0.00308 2.99157 D61 -0.01159 -0.00009 0.00000 0.00382 0.00383 -0.00776 D62 2.85848 0.00118 0.00000 0.00694 0.00687 2.86536 D63 -0.27030 0.00106 0.00000 0.00715 0.00711 -0.26319 D64 0.02367 0.00001 0.00000 -0.00326 -0.00326 0.02041 D65 -3.10511 -0.00011 0.00000 -0.00305 -0.00303 -3.10814 D66 -2.96981 -0.00095 0.00000 0.00627 0.00631 -2.96350 D67 0.16025 -0.00098 0.00000 0.00649 0.00652 0.16677 D68 -0.00478 0.00013 0.00000 -0.00297 -0.00298 -0.00777 D69 3.12528 0.00010 0.00000 -0.00275 -0.00277 3.12251 D70 0.57644 -0.00195 0.00000 -0.01635 -0.01639 0.56005 D71 2.81294 -0.00221 0.00000 -0.01788 -0.01788 2.79506 D72 -1.40548 -0.00231 0.00000 -0.01759 -0.01758 -1.42306 D73 -1.42545 -0.00235 0.00000 -0.01813 -0.01816 -1.44362 D74 0.81104 -0.00261 0.00000 -0.01966 -0.01965 0.79140 D75 2.87581 -0.00271 0.00000 -0.01937 -0.01935 2.85646 D76 2.76896 -0.00229 0.00000 -0.01630 -0.01637 2.75259 D77 -1.27773 -0.00255 0.00000 -0.01783 -0.01785 -1.29558 D78 0.78703 -0.00264 0.00000 -0.01755 -0.01756 0.76948 D79 0.02033 -0.00013 0.00000 0.00082 0.00084 0.02117 D80 -3.11103 -0.00010 0.00000 0.00063 0.00065 -3.11038 D81 -0.02688 0.00008 0.00000 0.00133 0.00131 -0.02557 D82 3.10333 0.00018 0.00000 0.00114 0.00111 3.10444 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.113036 0.001800 NO RMS Displacement 0.023392 0.001200 NO Predicted change in Energy=-1.609470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038878 -0.145308 0.139761 2 6 0 0.048991 0.055563 1.685733 3 6 0 2.489680 0.083149 0.703480 4 6 0 1.417087 0.018437 -0.441862 5 1 0 -0.450627 -1.114039 -0.109781 6 1 0 -0.689606 0.616215 -0.271635 7 1 0 1.654310 -0.841271 -1.055418 8 1 0 1.493416 0.899678 -1.067021 9 6 0 0.963350 -1.051722 2.105084 10 6 0 2.166966 -1.089348 1.568608 11 1 0 3.487494 0.086529 0.292298 12 1 0 -0.902979 0.004730 2.191306 13 6 0 2.244228 1.298916 1.657741 14 1 0 2.655126 1.020665 2.620010 15 1 0 2.736284 2.208393 1.338544 16 6 0 0.724074 1.468342 1.790800 17 1 0 0.434792 2.035093 2.664956 18 1 0 0.378305 2.016925 0.922493 19 6 0 2.785609 -2.411219 1.837230 20 6 0 0.683312 -2.351550 2.763999 21 8 0 1.837225 -3.119354 2.580600 22 8 0 3.836427 -2.871598 1.527644 23 8 0 -0.276701 -2.757473 3.334985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561442 0.000000 3 C 2.600689 2.631073 0.000000 4 C 1.576367 2.529768 1.570494 0.000000 5 H 1.081781 2.200332 3.277203 2.209330 0.000000 6 H 1.082871 2.165906 3.367918 2.196468 1.754163 7 H 2.186254 3.300799 2.155486 1.082508 2.323659 8 H 2.212746 3.221265 2.189506 1.083159 2.958153 9 C 2.385067 1.495990 2.362649 2.799652 2.628468 10 C 2.792591 2.410468 1.492428 2.414849 3.109565 11 H 3.537276 3.710246 1.079219 2.197774 4.136645 12 H 2.231148 1.079090 3.705390 3.509483 2.598321 13 C 3.098809 2.523049 1.564912 2.594632 4.026007 14 H 3.843018 2.931933 2.139952 3.451414 4.653431 15 H 3.831255 3.460746 2.231767 3.115450 4.826241 16 C 2.431439 1.569306 2.493670 2.750868 3.414795 17 H 3.369736 2.241932 3.446743 3.831987 4.289542 18 H 2.337084 2.130241 2.871474 2.633341 3.399361 19 C 3.999185 3.687416 2.755873 3.601436 3.993338 20 C 3.503668 2.712787 3.665578 4.053740 3.328042 21 O 4.280469 3.752154 3.768992 4.376931 4.061244 22 O 4.937294 4.789356 3.350150 4.252583 4.914164 23 O 4.133936 3.277084 4.758868 4.983892 3.820673 6 7 8 9 10 6 H 0.000000 7 H 2.869238 0.000000 8 H 2.340636 1.748406 0.000000 9 C 3.341118 3.241989 3.761806 0.000000 10 C 3.802032 2.685121 3.369931 1.318299 0.000000 11 H 4.248147 2.457176 2.546626 3.309548 2.180699 12 H 2.546669 4.218610 4.142504 2.146325 3.318029 13 C 3.577143 3.505658 2.854371 2.714086 2.391175 14 H 4.439867 4.239954 3.867609 2.724342 2.407468 15 H 4.106632 4.025193 3.007358 3.789357 3.354422 16 C 2.641638 3.781615 3.013703 2.550833 2.945010 17 H 3.449790 4.858177 4.041968 3.181392 3.736915 18 H 2.127995 3.702649 2.539662 3.340269 3.642212 19 C 5.068510 3.480228 4.589823 2.289237 1.483988 20 C 4.461794 4.220395 5.089545 1.483962 2.285463 21 O 5.336159 4.294619 5.438378 2.294531 2.292112 22 O 5.990595 3.944119 5.142423 3.449631 2.442375 23 O 4.955802 5.164909 5.990470 2.441306 3.445902 11 12 13 14 15 11 H 0.000000 12 H 4.784264 0.000000 13 C 2.209079 3.444491 0.000000 14 H 2.642668 3.725053 1.082693 0.000000 15 H 2.482188 4.339075 1.082199 1.749125 0.000000 16 C 3.433862 2.224830 1.535343 2.148712 2.191164 17 H 4.329596 2.477166 2.197839 2.441509 2.662004 18 H 3.713574 2.701945 2.130210 3.009653 2.402046 19 C 3.019637 4.423557 3.753720 3.522442 4.646713 20 C 4.462844 2.897646 4.121428 3.909043 5.199971 21 O 4.270527 4.173747 4.531934 4.220221 5.543996 22 O 3.224647 5.583519 4.466007 4.211704 5.201191 23 O 5.613863 3.054503 5.061870 4.835403 6.141961 16 17 18 19 20 16 C 0.000000 17 H 1.081221 0.000000 18 H 1.083724 1.743473 0.000000 19 C 4.393527 5.097172 5.122531 0.000000 20 C 3.942126 4.394794 4.750553 2.298284 0.000000 21 O 4.786423 5.342495 5.590986 1.397671 1.398096 22 O 5.347063 6.077846 6.018511 1.188281 3.426537 23 O 4.609075 4.891202 5.389251 3.426500 1.188455 21 22 23 21 O 0.000000 22 O 2.273083 0.000000 23 O 2.273486 4.494144 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 -1.554639 0.773639 1.377160 2 6 0 -1.118690 1.286787 -0.031644 3 6 0 -1.064976 -1.343664 -0.051419 4 6 0 -1.653765 -0.797628 1.298257 5 1 0 -0.855445 1.081179 2.143186 6 1 0 -2.524011 1.194241 1.613852 7 1 0 -1.071957 -1.231990 2.101160 8 1 0 -2.677078 -1.132911 1.415089 9 6 0 0.215343 0.635217 -0.215494 10 6 0 0.267807 -0.680852 -0.159626 11 1 0 -1.039627 -2.422580 -0.048063 12 1 0 -1.055926 2.361267 -0.109024 13 6 0 -1.837137 -0.778789 -1.289819 14 1 0 -1.134881 -0.777265 -2.113869 15 1 0 -2.688680 -1.379270 -1.582138 16 6 0 -2.224875 0.669196 -0.957742 17 1 0 -2.451025 1.260063 -1.834538 18 1 0 -3.122180 0.637143 -0.350887 19 6 0 1.681083 -1.112852 -0.024533 20 6 0 1.590914 1.182038 -0.110924 21 8 0 2.429763 0.067371 -0.018597 22 8 0 2.174187 -2.189325 0.075788 23 8 0 1.997852 2.298400 -0.087198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850266 0.8025232 0.6133060 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1512872804 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698946399 A.U. after 12 cycles Convg = 0.6976D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002865001 0.001563852 -0.002074805 2 6 0.000648563 0.000823477 0.000671161 3 6 0.002337110 0.000547161 0.002377572 4 6 -0.000766283 -0.001364218 -0.000695685 5 1 0.001012299 -0.000467089 0.000592090 6 1 -0.000614636 -0.001316174 -0.001040984 7 1 0.000007153 0.001328931 -0.001899005 8 1 -0.000792706 0.000555423 0.001380386 9 6 -0.001906193 -0.002513011 -0.002449704 10 6 -0.005330411 -0.001922124 -0.004726639 11 1 0.000592691 -0.002868069 0.001315484 12 1 -0.001782333 0.000870748 -0.003276100 13 6 0.001497837 -0.002332671 0.001553510 14 1 0.002543721 0.004578176 0.000224608 15 1 -0.002481576 -0.000431353 -0.005082185 16 6 -0.000948375 0.000077747 -0.001247944 17 1 0.002337535 -0.004605839 0.003797195 18 1 -0.001966381 0.004247444 0.004294867 19 6 0.002186490 0.001732234 0.003143655 20 6 0.000663162 0.001637378 0.003471579 21 8 0.000237193 0.000230426 0.000465710 22 8 -0.000199382 -0.000188226 -0.000393569 23 8 -0.000140478 -0.000184225 -0.000401196 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330411 RMS 0.002175298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002668433 RMS 0.001013347 Search for a saddle point. Step number 88 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 Eigenvalues --- 0.00451 0.00518 0.00657 0.01513 0.01519 Eigenvalues --- 0.02111 0.02301 0.02485 0.03149 0.03284 Eigenvalues --- 0.04572 0.04672 0.04732 0.04804 0.04944 Eigenvalues --- 0.04995 0.05239 0.05809 0.05846 0.06956 Eigenvalues --- 0.07767 0.07772 0.08282 0.08299 0.09007 Eigenvalues --- 0.09221 0.09392 0.09803 0.11016 0.11247 Eigenvalues --- 0.11667 0.12821 0.14419 0.15181 0.21457 Eigenvalues --- 0.22107 0.23100 0.23413 0.23992 0.25137 Eigenvalues --- 0.25593 0.26338 0.27527 0.27832 0.28877 Eigenvalues --- 0.29915 0.33803 0.35227 0.36218 0.36816 Eigenvalues --- 0.36980 0.37126 0.37386 0.37659 0.37803 Eigenvalues --- 0.37840 0.38056 0.38089 0.38309 0.38529 Eigenvalues --- 0.59550 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00467 -0.00280 0.00018 0.00089 0.00358 R6 R7 R8 R9 R10 1 -0.00071 0.00201 0.00282 -0.00213 -0.00068 R11 R12 R13 R14 R15 1 0.00930 -0.00137 0.00053 0.00099 -0.00002 R16 R17 R18 R19 R20 1 -0.00080 -0.00068 -0.00026 -0.00262 -0.00032 R21 R22 R23 R24 R25 1 0.00021 0.00050 0.00001 -0.00053 0.00012 A1 A2 A3 A4 A5 1 -0.01158 -0.02199 0.03033 -0.00695 0.00582 A6 A7 A8 A9 A10 1 0.00544 -0.03260 0.00915 0.00830 0.00501 A11 A12 A13 A14 A15 1 0.00801 -0.00010 0.02974 0.00287 -0.03970 A16 A17 A18 A19 A20 1 -0.00006 -0.00555 0.01135 -0.00370 0.01666 A21 A22 A23 A24 A25 1 -0.01585 0.03649 -0.03384 0.00290 -0.00495 A26 A27 A28 A29 A30 1 -0.00409 -0.00119 0.00304 -0.00093 0.00072 A31 A32 A33 A34 A35 1 0.00149 0.00859 -0.01810 0.00338 -0.00378 A36 A37 A38 A39 A40 1 0.00779 -0.00574 0.00622 -0.00483 0.00822 A41 A42 A43 A44 A45 1 -0.00072 -0.00442 -0.00018 0.00043 -0.00026 A46 A47 A48 A49 D1 1 0.00075 -0.00063 -0.00012 -0.00024 -0.11831 D2 D3 D4 D5 D6 1 -0.10784 -0.11805 -0.14803 -0.13756 -0.14776 D7 D8 D9 D10 D11 1 -0.13530 -0.12483 -0.13504 0.17424 0.22761 D12 D13 D14 D15 D16 1 0.23208 0.21319 0.26656 0.27103 0.20706 D17 D18 D19 D20 D21 1 0.26043 0.26490 -0.00373 0.04122 -0.01037 D22 D23 D24 D25 D26 1 0.03458 0.00054 0.04550 -0.03218 -0.04326 D27 D28 D29 D30 D31 1 -0.03808 -0.06227 -0.07335 -0.06817 -0.04849 D32 D33 D34 D35 D36 1 -0.05957 -0.05440 -0.13090 -0.17198 -0.17795 D37 D38 D39 D40 D41 1 -0.11074 -0.15182 -0.15780 -0.12343 -0.16451 D42 D43 D44 D45 D46 1 -0.17049 0.00915 0.03096 -0.01516 0.00664 D47 D48 D49 D50 D51 1 -0.02533 -0.00353 -0.03731 -0.02723 -0.02493 D52 D53 D54 D55 D56 1 -0.05278 -0.04270 -0.04040 -0.05538 -0.04530 D57 D58 D59 D60 D61 1 -0.04299 0.03954 0.02367 0.00355 -0.01231 D62 D63 D64 D65 D66 1 -0.03147 -0.03158 0.01106 0.01095 -0.01223 D67 D68 D69 D70 D71 1 -0.01323 0.00903 0.00803 0.07376 0.08367 D72 D73 D74 D75 D76 1 0.08259 0.08338 0.09329 0.09221 0.07675 D77 D78 D79 D80 D81 1 0.08667 0.08559 -0.00177 -0.00089 -0.00517 D82 1 -0.00508 RFO step: Lambda0=4.897264526D-03 Lambda=-9.48174235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.083 Iteration 1 RMS(Cart)= 0.02313418 RMS(Int)= 0.00047460 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00007524 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95070 0.00213 0.00000 0.00158 0.00160 2.95230 R2 2.97890 -0.00109 0.00000 -0.00209 -0.00206 2.97685 R3 2.04427 -0.00010 0.00000 0.00006 0.00006 2.04433 R4 2.04633 -0.00016 0.00000 0.00025 0.00025 2.04658 R5 2.82701 0.00015 0.00000 0.00050 0.00050 2.82752 R6 2.03918 0.00000 0.00000 -0.00018 -0.00018 2.03901 R7 2.96556 0.00034 0.00000 -0.00012 -0.00015 2.96541 R8 2.96780 0.00148 0.00000 0.00010 0.00010 2.96791 R9 2.82028 0.00006 0.00000 -0.00074 -0.00075 2.81953 R10 2.03943 0.00004 0.00000 -0.00016 -0.00016 2.03927 R11 2.95726 0.00061 0.00000 0.00225 0.00226 2.95951 R12 2.04564 0.00002 0.00000 -0.00045 -0.00045 2.04520 R13 2.04687 -0.00040 0.00000 0.00015 0.00015 2.04702 R14 2.49122 0.00018 0.00000 0.00008 0.00006 2.49128 R15 2.80428 -0.00002 0.00000 -0.00002 -0.00003 2.80425 R16 2.80433 -0.00008 0.00000 -0.00028 -0.00028 2.80405 R17 2.04599 -0.00001 0.00000 -0.00020 -0.00020 2.04579 R18 2.04506 0.00001 0.00000 -0.00001 -0.00001 2.04505 R19 2.90138 0.00078 0.00000 0.00089 0.00087 2.90225 R20 2.04321 0.00003 0.00000 -0.00006 -0.00006 2.04315 R21 2.04794 -0.00066 0.00000 0.00005 0.00005 2.04799 R22 2.64122 -0.00002 0.00000 0.00021 0.00022 2.64144 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64202 0.00002 0.00000 -0.00010 -0.00009 2.64193 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24588 A1 1.87546 0.00031 0.00000 -0.00223 -0.00267 1.87279 A2 1.94444 -0.00017 0.00000 -0.00792 -0.00782 1.93662 A3 1.89599 0.00038 0.00000 0.00965 0.00978 1.90577 A4 1.93848 -0.00044 0.00000 -0.00277 -0.00269 1.93579 A5 1.91963 0.00002 0.00000 0.00218 0.00229 1.92192 A6 1.88956 -0.00008 0.00000 0.00145 0.00141 1.89097 A7 1.78925 0.00024 0.00000 -0.00815 -0.00823 1.78102 A8 1.99125 -0.00015 0.00000 0.00151 0.00164 1.99288 A9 1.77860 0.00099 0.00000 0.00452 0.00440 1.78300 A10 1.95304 0.00023 0.00000 0.00231 0.00230 1.95534 A11 1.96562 -0.00094 0.00000 0.00015 0.00023 1.96585 A12 1.97202 -0.00029 0.00000 -0.00080 -0.00081 1.97121 A13 1.81594 0.00041 0.00000 0.01124 0.01113 1.82707 A14 1.93234 0.00004 0.00000 0.00154 0.00163 1.93398 A15 1.94937 0.00021 0.00000 -0.01403 -0.01412 1.93525 A16 2.00782 -0.00006 0.00000 -0.00115 -0.00118 2.00664 A17 1.79564 -0.00077 0.00000 -0.00137 -0.00125 1.79439 A18 1.95510 0.00014 0.00000 0.00337 0.00334 1.95844 A19 1.94550 0.00002 0.00000 -0.00158 -0.00208 1.94342 A20 1.90608 0.00012 0.00000 0.00562 0.00571 1.91178 A21 1.94180 -0.00043 0.00000 -0.00530 -0.00524 1.93655 A22 1.87173 0.00046 0.00000 0.01263 0.01276 1.88449 A23 1.91693 0.00005 0.00000 -0.01119 -0.01109 1.90584 A24 1.87922 -0.00020 0.00000 0.00072 0.00071 1.87993 A25 2.05453 -0.00009 0.00000 -0.00224 -0.00232 2.05221 A26 2.28823 0.00042 0.00000 0.00114 0.00119 2.28942 A27 1.90497 -0.00005 0.00000 -0.00023 -0.00021 1.90475 A28 1.99424 0.00039 0.00000 0.00223 0.00214 1.99638 A29 2.36684 -0.00028 0.00000 -0.00064 -0.00061 2.36623 A30 1.90962 0.00003 0.00000 0.00025 0.00024 1.90986 A31 1.85748 0.00005 0.00000 0.00139 0.00140 1.85888 A32 1.98420 -0.00032 0.00000 0.00079 0.00085 1.98505 A33 1.86907 0.00049 0.00000 -0.00368 -0.00382 1.86525 A34 1.88133 0.00009 0.00000 0.00125 0.00122 1.88256 A35 1.90402 0.00014 0.00000 -0.00060 -0.00051 1.90351 A36 1.96385 -0.00042 0.00000 0.00086 0.00085 1.96470 A37 1.89735 0.00008 0.00000 -0.00033 -0.00037 1.89698 A38 1.99427 -0.00023 0.00000 0.00023 0.00026 1.99453 A39 1.83881 0.00024 0.00000 -0.00077 -0.00078 1.83803 A40 1.97449 0.00000 0.00000 0.00060 0.00065 1.97514 A41 1.87792 0.00008 0.00000 0.00123 0.00119 1.87911 A42 1.87243 -0.00013 0.00000 -0.00099 -0.00099 1.87144 A43 1.83870 -0.00002 0.00000 -0.00013 -0.00013 1.83856 A44 2.30044 0.00003 0.00000 0.00019 0.00019 2.30063 A45 2.14400 -0.00001 0.00000 -0.00006 -0.00006 2.14394 A46 1.84111 -0.00001 0.00000 0.00008 0.00007 1.84119 A47 2.29821 0.00004 0.00000 -0.00004 -0.00004 2.29817 A48 2.14379 -0.00002 0.00000 -0.00003 -0.00003 2.14376 A49 1.93003 0.00006 0.00000 0.00000 0.00000 1.93003 D1 -1.06744 0.00038 0.00000 -0.03467 -0.03466 -1.10210 D2 3.10068 0.00002 0.00000 -0.03293 -0.03292 3.06776 D3 0.96954 -0.00020 0.00000 -0.03575 -0.03574 0.93380 D4 1.05962 -0.00007 0.00000 -0.04443 -0.04444 1.01518 D5 -1.05544 -0.00042 0.00000 -0.04268 -0.04270 -1.09814 D6 3.09660 -0.00065 0.00000 -0.04550 -0.04552 3.05109 D7 3.13956 -0.00002 0.00000 -0.04128 -0.04125 3.09831 D8 1.02450 -0.00038 0.00000 -0.03953 -0.03951 0.98499 D9 -1.10665 -0.00060 0.00000 -0.04235 -0.04232 -1.14897 D10 0.16579 -0.00011 0.00000 0.05261 0.05259 0.21839 D11 2.23079 0.00055 0.00000 0.07081 0.07077 2.30156 D12 -1.98040 0.00012 0.00000 0.07203 0.07205 -1.90836 D13 -1.96498 0.00016 0.00000 0.06554 0.06556 -1.89942 D14 0.10002 0.00082 0.00000 0.08374 0.08374 0.18376 D15 2.17201 0.00040 0.00000 0.08495 0.08501 2.25702 D16 2.22674 0.00054 0.00000 0.06408 0.06403 2.29077 D17 -1.99145 0.00119 0.00000 0.08227 0.08221 -1.90924 D18 0.08054 0.00077 0.00000 0.08349 0.08349 0.16403 D19 1.01498 -0.00042 0.00000 -0.00275 -0.00290 1.01208 D20 -1.80939 -0.00163 0.00000 0.00317 0.00307 -1.80631 D21 -3.12712 -0.00033 0.00000 -0.00479 -0.00484 -3.13197 D22 0.33170 -0.00154 0.00000 0.00114 0.00113 0.33283 D23 -0.88308 -0.00133 0.00000 -0.00379 -0.00380 -0.88688 D24 2.57574 -0.00253 0.00000 0.00214 0.00218 2.57792 D25 -1.45132 0.00198 0.00000 -0.00175 -0.00160 -1.45293 D26 2.60807 0.00210 0.00000 -0.00246 -0.00237 2.60569 D27 0.55735 0.00223 0.00000 -0.00087 -0.00079 0.55655 D28 0.45345 0.00242 0.00000 -0.00869 -0.00867 0.44478 D29 -1.77034 0.00253 0.00000 -0.00940 -0.00944 -1.77979 D30 2.46212 0.00267 0.00000 -0.00781 -0.00786 2.45426 D31 2.68756 0.00168 0.00000 -0.00605 -0.00599 2.68158 D32 0.46377 0.00179 0.00000 -0.00676 -0.00676 0.45701 D33 -1.58695 0.00193 0.00000 -0.00518 -0.00518 -1.59213 D34 0.86726 -0.00050 0.00000 -0.04177 -0.04181 0.82545 D35 -1.21823 -0.00095 0.00000 -0.05564 -0.05567 -1.27390 D36 3.02760 -0.00099 0.00000 -0.05765 -0.05769 2.96991 D37 3.03371 -0.00029 0.00000 -0.03526 -0.03525 2.99845 D38 0.94822 -0.00074 0.00000 -0.04913 -0.04912 0.89911 D39 -1.08913 -0.00078 0.00000 -0.05114 -0.05114 -1.14027 D40 -1.05775 0.00009 0.00000 -0.04019 -0.04015 -1.09791 D41 3.13995 -0.00036 0.00000 -0.05406 -0.05402 3.08593 D42 1.10259 -0.00041 0.00000 -0.05607 -0.05604 1.04655 D43 -1.06911 0.00055 0.00000 0.00512 0.00528 -1.06384 D44 1.88013 0.00168 0.00000 0.01933 0.01944 1.89957 D45 3.09723 0.00025 0.00000 -0.00398 -0.00392 3.09331 D46 -0.23672 0.00137 0.00000 0.01022 0.01025 -0.22647 D47 0.96626 0.00064 0.00000 -0.00656 -0.00652 0.95974 D48 -2.36768 0.00177 0.00000 0.00764 0.00764 -2.36004 D49 2.66578 0.00145 0.00000 -0.00074 -0.00084 2.66494 D50 -1.54915 0.00141 0.00000 0.00216 0.00209 -1.54705 D51 0.63112 0.00102 0.00000 0.00105 0.00091 0.63203 D52 0.72788 0.00128 0.00000 -0.00735 -0.00734 0.72054 D53 2.79614 0.00125 0.00000 -0.00444 -0.00441 2.79173 D54 -1.30678 0.00086 0.00000 -0.00556 -0.00559 -1.31237 D55 -1.43830 0.00178 0.00000 -0.00693 -0.00694 -1.44524 D56 0.62996 0.00174 0.00000 -0.00402 -0.00401 0.62595 D57 2.81023 0.00135 0.00000 -0.00514 -0.00519 2.80504 D58 0.10142 -0.00036 0.00000 0.01075 0.01076 0.11218 D59 -2.89790 -0.00115 0.00000 0.00041 0.00043 -2.89747 D60 2.99157 0.00068 0.00000 0.00639 0.00638 2.99795 D61 -0.00776 -0.00011 0.00000 -0.00396 -0.00395 -0.01170 D62 2.86536 0.00114 0.00000 -0.00278 -0.00284 2.86252 D63 -0.26319 0.00102 0.00000 -0.00324 -0.00329 -0.26648 D64 0.02041 0.00003 0.00000 0.00308 0.00308 0.02349 D65 -3.10814 -0.00009 0.00000 0.00261 0.00263 -3.10551 D66 -2.96350 -0.00097 0.00000 -0.01052 -0.01047 -2.97397 D67 0.16677 -0.00100 0.00000 -0.01052 -0.01048 0.15630 D68 -0.00777 0.00015 0.00000 0.00337 0.00336 -0.00441 D69 3.12251 0.00011 0.00000 0.00337 0.00335 3.12586 D70 0.56005 -0.00189 0.00000 0.01214 0.01210 0.57215 D71 2.79506 -0.00213 0.00000 0.01264 0.01264 2.80771 D72 -1.42306 -0.00225 0.00000 0.01258 0.01258 -1.41048 D73 -1.44362 -0.00227 0.00000 0.01274 0.01271 -1.43091 D74 0.79140 -0.00252 0.00000 0.01324 0.01325 0.80465 D75 2.85646 -0.00263 0.00000 0.01318 0.01319 2.86965 D76 2.75259 -0.00222 0.00000 0.01104 0.01097 2.76356 D77 -1.29558 -0.00246 0.00000 0.01154 0.01152 -1.28406 D78 0.76948 -0.00258 0.00000 0.01147 0.01146 0.78094 D79 0.02117 -0.00013 0.00000 -0.00135 -0.00133 0.01984 D80 -3.11038 -0.00010 0.00000 -0.00135 -0.00133 -3.11171 D81 -0.02557 0.00007 0.00000 -0.00087 -0.00089 -0.02645 D82 3.10444 0.00017 0.00000 -0.00046 -0.00049 3.10395 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.117279 0.001800 NO RMS Displacement 0.023148 0.001200 NO Predicted change in Energy=-1.736033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035446 -0.162782 0.140877 2 6 0 0.049632 0.057765 1.685177 3 6 0 2.490212 0.075856 0.700919 4 6 0 1.413670 0.041439 -0.442101 5 1 0 -0.408201 -1.152034 -0.088805 6 1 0 -0.714597 0.564939 -0.285818 7 1 0 1.656205 -0.779210 -1.104690 8 1 0 1.474608 0.957828 -1.016489 9 6 0 0.961410 -1.050282 2.109061 10 6 0 2.161570 -1.094996 1.565360 11 1 0 3.487442 0.072048 0.288553 12 1 0 -0.902470 0.014394 2.190998 13 6 0 2.249868 1.292214 1.657683 14 1 0 2.651993 1.009093 2.622117 15 1 0 2.749365 2.199221 1.343066 16 6 0 0.729228 1.468980 1.780551 17 1 0 0.436682 2.045622 2.647079 18 1 0 0.389254 2.010077 0.905256 19 6 0 2.778426 -2.416507 1.839000 20 6 0 0.679958 -2.346797 2.773842 21 8 0 1.830935 -3.118652 2.589375 22 8 0 3.827238 -2.880839 1.528504 23 8 0 -0.279096 -2.747622 3.350042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562287 0.000000 3 C 2.597989 2.631638 0.000000 4 C 1.575279 2.527088 1.570549 0.000000 5 H 1.081813 2.195503 3.245331 2.206447 0.000000 6 H 1.083002 2.173958 3.388754 2.197270 1.755189 7 H 2.189315 3.326403 2.164931 1.082271 2.330835 8 H 2.208059 3.184284 2.181472 1.083237 2.976085 9 C 2.378052 1.496257 2.363956 2.811552 2.591680 10 C 2.779398 2.409044 1.492031 2.425024 3.056670 11 H 3.533793 3.710700 1.079133 2.198937 4.100830 12 H 2.232962 1.078997 3.705996 3.506914 2.608133 13 C 3.104895 2.523026 1.566107 2.583168 4.011221 14 H 3.840855 2.924921 2.141986 3.443723 4.624322 15 H 3.844410 3.462865 2.233426 3.102729 4.821969 16 C 2.436371 1.569228 2.491479 2.728831 3.414374 17 H 3.373574 2.242017 3.447391 3.809763 4.292306 18 H 2.342213 2.129587 2.863039 2.596216 3.409258 19 C 3.985070 3.686733 2.755026 3.620426 3.933182 20 C 3.494886 2.713746 3.666507 4.072382 3.287293 21 O 4.267984 3.752364 3.769057 4.398879 4.006740 22 O 4.922770 4.788553 3.348817 4.271803 4.852153 23 O 4.127894 3.278724 4.760141 5.002466 3.793183 6 7 8 9 10 6 H 0.000000 7 H 2.845696 0.000000 8 H 2.341124 1.748730 0.000000 9 C 3.339669 3.299154 3.750326 0.000000 10 C 3.801918 2.735741 3.369265 1.318330 0.000000 11 H 4.269657 2.453404 2.557194 3.309791 2.179487 12 H 2.544212 4.247138 4.102260 2.148092 3.318209 13 C 3.618588 3.503417 2.804289 2.711302 2.390626 14 H 4.470714 4.251906 3.824698 2.713360 2.405086 15 H 4.162112 4.007188 2.955260 3.787189 3.353622 16 C 2.678023 3.773362 2.939439 2.551178 2.944806 17 H 3.481344 4.852080 3.960090 3.185817 3.742838 18 H 2.173838 3.664037 2.445062 3.338009 3.635700 19 C 5.060147 3.550413 4.608676 2.289334 1.483841 20 C 4.447978 4.295741 5.091033 1.483947 2.285302 21 O 5.321213 4.376030 5.454073 2.294543 2.291966 22 O 5.982760 4.007984 5.171771 3.449776 2.442344 23 O 4.937834 5.240675 5.989360 2.441280 3.445738 11 12 13 14 15 11 H 0.000000 12 H 4.784762 0.000000 13 C 2.212445 3.443034 0.000000 14 H 2.649821 3.716113 1.082587 0.000000 15 H 2.486286 4.339165 1.082193 1.749816 0.000000 16 C 3.432961 2.224123 1.535803 2.148663 2.192168 17 H 4.331833 2.475323 2.198675 2.445939 2.659426 18 H 3.706082 2.702671 2.131515 3.011572 2.407816 19 C 3.016537 4.425176 3.750582 3.516247 4.642385 20 C 4.461999 2.901554 4.117381 3.895374 5.195752 21 O 4.268298 4.176864 4.527615 4.208740 5.538643 22 O 3.220634 5.584927 4.463088 4.208178 5.196460 23 O 5.613382 3.059529 5.057669 4.820173 6.137653 16 17 18 19 20 16 C 0.000000 17 H 1.081189 0.000000 18 H 1.083747 1.742830 0.000000 19 C 4.393136 5.103661 5.116118 0.000000 20 C 3.943249 4.400977 4.749576 2.298338 0.000000 21 O 4.786891 5.349486 5.587357 1.397787 1.398047 22 O 5.346225 6.084168 6.010759 1.188283 3.426578 23 O 4.610830 4.897110 5.390674 3.426562 1.188466 21 22 23 21 O 0.000000 22 O 2.273153 0.000000 23 O 2.273435 4.494188 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 -1.537136 0.773340 1.382651 2 6 0 -1.113814 1.290483 -0.029477 3 6 0 -1.068028 -1.340654 -0.052797 4 6 0 -1.683734 -0.791985 1.283800 5 1 0 -0.804409 1.046105 2.130334 6 1 0 -2.485286 1.219763 1.655799 7 1 0 -1.159842 -1.257368 2.108582 8 1 0 -2.723862 -1.088319 1.344829 9 6 0 0.218710 0.635760 -0.215225 10 6 0 0.266095 -0.680281 -0.153708 11 1 0 -1.043231 -2.419495 -0.048975 12 1 0 -1.051105 2.364918 -0.106233 13 6 0 -1.832581 -0.770468 -1.294987 14 1 0 -1.124825 -0.761170 -2.114126 15 1 0 -2.681637 -1.369819 -1.596691 16 6 0 -2.223121 0.674963 -0.953083 17 1 0 -2.456244 1.270180 -1.825058 18 1 0 -3.116917 0.638187 -0.341294 19 6 0 1.677769 -1.117627 -0.020707 20 6 0 1.596340 1.177476 -0.111415 21 8 0 2.430991 0.059852 -0.017561 22 8 0 2.167036 -2.195816 0.080003 23 8 0 2.007517 2.292336 -0.089626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867648 0.8021388 0.6130363 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2444444573 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699122897 A.U. after 12 cycles Convg = 0.7757D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843246 0.001117181 -0.001850736 2 6 0.000796807 0.000684387 0.000616664 3 6 0.002084720 0.000734473 0.002336379 4 6 -0.000629715 -0.000877109 -0.000688643 5 1 0.000463380 -0.000099295 0.000114378 6 1 -0.000223763 -0.000785392 -0.000597577 7 1 0.000009143 0.000893387 -0.001137536 8 1 -0.000667289 0.000041098 0.000682690 9 6 -0.001828677 -0.002455382 -0.002605143 10 6 -0.005003381 -0.001953032 -0.004658875 11 1 0.000583335 -0.002536901 0.001339310 12 1 -0.001762759 0.000570592 -0.003273076 13 6 0.001282476 -0.002600828 0.001688907 14 1 0.002626664 0.004653408 0.000263855 15 1 -0.002478396 -0.000419871 -0.005173722 16 6 -0.001115934 0.000132263 -0.001399287 17 1 0.002323543 -0.004662786 0.003923415 18 1 -0.001970545 0.004378821 0.004224442 19 6 0.002096355 0.001666492 0.003038762 20 6 0.000672632 0.001658121 0.003480691 21 8 0.000236337 0.000226520 0.000453957 22 8 -0.000193827 -0.000181896 -0.000378748 23 8 -0.000144353 -0.000184252 -0.000400106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173722 RMS 0.002126487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002682750 RMS 0.000994537 Search for a saddle point. Step number 89 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 Eigenvalues --- 0.00450 0.00545 0.00656 0.01512 0.01519 Eigenvalues --- 0.02109 0.02297 0.02488 0.03150 0.03285 Eigenvalues --- 0.04573 0.04672 0.04737 0.04809 0.04945 Eigenvalues --- 0.04995 0.05241 0.05817 0.05850 0.06956 Eigenvalues --- 0.07766 0.07772 0.08282 0.08299 0.09007 Eigenvalues --- 0.09220 0.09398 0.09809 0.11023 0.11252 Eigenvalues --- 0.11670 0.12853 0.14429 0.15190 0.21461 Eigenvalues --- 0.22101 0.23099 0.23393 0.23994 0.25074 Eigenvalues --- 0.25591 0.26323 0.27514 0.27800 0.28815 Eigenvalues --- 0.29909 0.33798 0.35218 0.36224 0.36817 Eigenvalues --- 0.36982 0.37126 0.37388 0.37657 0.37803 Eigenvalues --- 0.37840 0.38056 0.38089 0.38309 0.38529 Eigenvalues --- 0.59515 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00485 -0.00302 0.00019 0.00090 0.00315 R6 R7 R8 R9 R10 1 -0.00069 0.00140 0.00222 -0.00241 -0.00065 R11 R12 R13 R14 R15 1 0.00892 -0.00141 0.00054 0.00064 -0.00003 R16 R17 R18 R19 R20 1 -0.00088 -0.00069 -0.00024 -0.00171 -0.00032 R21 R22 R23 R24 R25 1 0.00026 0.00062 0.00001 -0.00046 0.00011 A1 A2 A3 A4 A5 1 -0.01375 -0.02231 0.03166 -0.00688 0.00691 A6 A7 A8 A9 A10 1 0.00509 -0.03237 0.00926 0.00858 0.00553 A11 A12 A13 A14 A15 1 0.00755 -0.00078 0.03069 0.00399 -0.04216 A16 A17 A18 A19 A20 1 -0.00104 -0.00423 0.01114 -0.00752 0.01781 A21 A22 A23 A24 A25 1 -0.01589 0.03871 -0.03416 0.00287 -0.00603 A26 A27 A28 A29 A30 1 -0.00232 -0.00108 0.00330 -0.00096 0.00080 A31 A32 A33 A34 A35 1 0.00218 0.00773 -0.01782 0.00354 -0.00281 A36 A37 A38 A39 A40 1 0.00667 -0.00543 0.00567 -0.00484 0.00770 A41 A42 A43 A44 A45 1 -0.00020 -0.00406 -0.00030 0.00051 -0.00022 A46 A47 A48 A49 D1 1 0.00059 -0.00052 -0.00007 -0.00020 -0.11810 D2 D3 D4 D5 D6 1 -0.10848 -0.11823 -0.14864 -0.13902 -0.14878 D7 D8 D9 D10 D11 1 -0.13596 -0.12634 -0.13609 0.17485 0.22981 D12 D13 D14 D15 D16 1 0.23483 0.21508 0.27004 0.27506 0.20864 D17 D18 D19 D20 D21 1 0.26360 0.26862 -0.00561 0.03508 -0.01168 D22 D23 D24 D25 D26 1 0.02901 -0.00159 0.03910 -0.02636 -0.03658 D27 D28 D29 D30 D31 1 -0.03153 -0.05622 -0.06643 -0.06139 -0.04269 D32 D33 D34 D35 D36 1 -0.05290 -0.04786 -0.13308 -0.17534 -0.18177 D37 D38 D39 D40 D41 1 -0.11236 -0.15462 -0.16105 -0.12597 -0.16823 D42 D43 D44 D45 D46 1 -0.17465 0.01163 0.03773 -0.01456 0.01154 D47 D48 D49 D50 D51 1 -0.02484 0.00126 -0.03059 -0.02030 -0.01982 D52 D53 D54 D55 D56 1 -0.04687 -0.03659 -0.03611 -0.04901 -0.03873 D57 D58 D59 D60 D61 1 -0.03825 0.03886 0.01979 0.00665 -0.01242 D62 D63 D64 D65 D66 1 -0.02786 -0.02808 0.01093 0.01071 -0.01607 D67 D68 D69 D70 D71 1 -0.01690 0.00932 0.00849 0.06708 0.07612 D72 D73 D74 D75 D76 1 0.07552 0.07520 0.08424 0.08364 0.06843 D77 D78 D79 D80 D81 1 0.07747 0.07687 -0.00213 -0.00140 -0.00486 D82 1 -0.00467 RFO step: Lambda0=5.403131221D-03 Lambda=-9.11105871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.117 Iteration 1 RMS(Cart)= 0.02294636 RMS(Int)= 0.00048385 Iteration 2 RMS(Cart)= 0.00054775 RMS(Int)= 0.00007559 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95230 0.00195 0.00000 0.00152 0.00155 2.95384 R2 2.97685 -0.00101 0.00000 -0.00257 -0.00253 2.97432 R3 2.04433 -0.00009 0.00000 0.00007 0.00007 2.04440 R4 2.04658 -0.00015 0.00000 0.00024 0.00024 2.04682 R5 2.82752 0.00013 0.00000 0.00007 0.00007 2.82758 R6 2.03901 0.00000 0.00000 -0.00014 -0.00014 2.03887 R7 2.96541 0.00032 0.00000 -0.00048 -0.00050 2.96491 R8 2.96791 0.00135 0.00000 -0.00047 -0.00047 2.96743 R9 2.81953 0.00005 0.00000 -0.00083 -0.00084 2.81869 R10 2.03927 0.00004 0.00000 -0.00012 -0.00012 2.03914 R11 2.95951 0.00052 0.00000 0.00157 0.00157 2.96108 R12 2.04520 0.00002 0.00000 -0.00047 -0.00047 2.04473 R13 2.04702 -0.00036 0.00000 0.00017 0.00017 2.04719 R14 2.49128 0.00016 0.00000 -0.00011 -0.00013 2.49116 R15 2.80425 -0.00002 0.00000 -0.00006 -0.00006 2.80419 R16 2.80405 -0.00007 0.00000 -0.00028 -0.00027 2.80378 R17 2.04579 -0.00001 0.00000 -0.00017 -0.00017 2.04562 R18 2.04505 0.00001 0.00000 0.00005 0.00005 2.04510 R19 2.90225 0.00073 0.00000 0.00176 0.00174 2.90398 R20 2.04315 0.00003 0.00000 -0.00003 -0.00003 2.04312 R21 2.04799 -0.00061 0.00000 0.00006 0.00006 2.04804 R22 2.64144 -0.00002 0.00000 0.00025 0.00026 2.64169 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64193 0.00002 0.00000 -0.00004 -0.00004 2.64189 R25 2.24588 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87279 0.00031 0.00000 -0.00241 -0.00284 1.86994 A2 1.93662 -0.00014 0.00000 -0.00806 -0.00797 1.92865 A3 1.90577 0.00031 0.00000 0.00975 0.00989 1.91566 A4 1.93579 -0.00040 0.00000 -0.00268 -0.00261 1.93318 A5 1.92192 0.00000 0.00000 0.00242 0.00252 1.92445 A6 1.89097 -0.00008 0.00000 0.00123 0.00119 1.89216 A7 1.78102 0.00028 0.00000 -0.00718 -0.00726 1.77376 A8 1.99288 -0.00016 0.00000 0.00089 0.00101 1.99390 A9 1.78300 0.00092 0.00000 0.00541 0.00530 1.78830 A10 1.95534 0.00020 0.00000 0.00264 0.00263 1.95797 A11 1.96585 -0.00088 0.00000 -0.00089 -0.00080 1.96504 A12 1.97121 -0.00027 0.00000 -0.00121 -0.00122 1.96999 A13 1.82707 0.00035 0.00000 0.01220 0.01209 1.83916 A14 1.93398 0.00004 0.00000 0.00209 0.00220 1.93617 A15 1.93525 0.00024 0.00000 -0.01515 -0.01525 1.92000 A16 2.00664 -0.00007 0.00000 -0.00192 -0.00197 2.00466 A17 1.79439 -0.00070 0.00000 -0.00079 -0.00065 1.79374 A18 1.95844 0.00011 0.00000 0.00311 0.00308 1.96152 A19 1.94342 0.00002 0.00000 -0.00291 -0.00342 1.94000 A20 1.91178 0.00009 0.00000 0.00598 0.00608 1.91787 A21 1.93655 -0.00037 0.00000 -0.00534 -0.00531 1.93125 A22 1.88449 0.00039 0.00000 0.01345 0.01359 1.89808 A23 1.90584 0.00008 0.00000 -0.01130 -0.01122 1.89461 A24 1.87993 -0.00018 0.00000 0.00074 0.00073 1.88066 A25 2.05221 -0.00007 0.00000 -0.00283 -0.00290 2.04931 A26 2.28942 0.00041 0.00000 0.00263 0.00267 2.29209 A27 1.90475 -0.00004 0.00000 -0.00010 -0.00008 1.90468 A28 1.99638 0.00036 0.00000 0.00267 0.00257 1.99895 A29 2.36623 -0.00026 0.00000 -0.00069 -0.00069 2.36554 A30 1.90986 0.00003 0.00000 0.00025 0.00023 1.91009 A31 1.85888 0.00005 0.00000 0.00214 0.00215 1.86104 A32 1.98505 -0.00033 0.00000 -0.00032 -0.00025 1.98479 A33 1.86525 0.00052 0.00000 -0.00283 -0.00296 1.86229 A34 1.88256 0.00009 0.00000 0.00129 0.00126 1.88382 A35 1.90351 0.00015 0.00000 0.00013 0.00023 1.90374 A36 1.96470 -0.00043 0.00000 -0.00026 -0.00027 1.96443 A37 1.89698 0.00009 0.00000 0.00029 0.00028 1.89726 A38 1.99453 -0.00023 0.00000 -0.00076 -0.00074 1.99379 A39 1.83803 0.00024 0.00000 -0.00010 -0.00012 1.83791 A40 1.97514 -0.00003 0.00000 -0.00045 -0.00040 1.97473 A41 1.87911 0.00009 0.00000 0.00203 0.00199 1.88110 A42 1.87144 -0.00012 0.00000 -0.00082 -0.00082 1.87062 A43 1.83856 -0.00002 0.00000 -0.00019 -0.00018 1.83838 A44 2.30063 0.00003 0.00000 0.00023 0.00023 2.30086 A45 2.14394 -0.00001 0.00000 -0.00004 -0.00005 2.14389 A46 1.84119 -0.00001 0.00000 -0.00004 -0.00005 1.84114 A47 2.29817 0.00004 0.00000 0.00006 0.00007 2.29824 A48 2.14376 -0.00002 0.00000 -0.00002 -0.00001 2.14375 A49 1.93003 0.00006 0.00000 0.00005 0.00004 1.93008 D1 -1.10210 0.00050 0.00000 -0.03373 -0.03373 -1.13583 D2 3.06776 0.00016 0.00000 -0.03270 -0.03270 3.03505 D3 0.93380 -0.00004 0.00000 -0.03531 -0.03531 0.89849 D4 1.01518 0.00013 0.00000 -0.04338 -0.04340 0.97179 D5 -1.09814 -0.00021 0.00000 -0.04235 -0.04237 -1.14052 D6 3.05109 -0.00041 0.00000 -0.04496 -0.04498 3.00611 D7 3.09831 0.00015 0.00000 -0.04062 -0.04060 3.05772 D8 0.98499 -0.00020 0.00000 -0.03960 -0.03958 0.94541 D9 -1.14897 -0.00039 0.00000 -0.04221 -0.04218 -1.19115 D10 0.21839 -0.00033 0.00000 0.05194 0.05191 0.27030 D11 2.30156 0.00022 0.00000 0.07073 0.07068 2.37225 D12 -1.90836 -0.00018 0.00000 0.07213 0.07214 -1.83621 D13 -1.89942 -0.00013 0.00000 0.06497 0.06498 -1.83444 D14 0.18376 0.00042 0.00000 0.08375 0.08375 0.26751 D15 2.25702 0.00002 0.00000 0.08515 0.08521 2.34224 D16 2.29077 0.00023 0.00000 0.06358 0.06354 2.35431 D17 -1.90924 0.00078 0.00000 0.08237 0.08230 -1.82693 D18 0.16403 0.00038 0.00000 0.08377 0.08377 0.24779 D19 1.01208 -0.00039 0.00000 -0.00389 -0.00404 1.00804 D20 -1.80631 -0.00163 0.00000 -0.00243 -0.00253 -1.80884 D21 -3.13197 -0.00031 0.00000 -0.00590 -0.00596 -3.13793 D22 0.33283 -0.00155 0.00000 -0.00444 -0.00445 0.32838 D23 -0.88688 -0.00126 0.00000 -0.00607 -0.00608 -0.89296 D24 2.57792 -0.00250 0.00000 -0.00461 -0.00457 2.57335 D25 -1.45293 0.00193 0.00000 0.00305 0.00319 -1.44973 D26 2.60569 0.00208 0.00000 0.00400 0.00407 2.60977 D27 0.55655 0.00220 0.00000 0.00548 0.00555 0.56211 D28 0.44478 0.00240 0.00000 -0.00272 -0.00270 0.44208 D29 -1.77979 0.00255 0.00000 -0.00178 -0.00182 -1.78161 D30 2.45426 0.00266 0.00000 -0.00030 -0.00034 2.45392 D31 2.68158 0.00168 0.00000 -0.00087 -0.00081 2.68077 D32 0.45701 0.00183 0.00000 0.00007 0.00007 0.45708 D33 -1.59213 0.00195 0.00000 0.00155 0.00155 -1.59058 D34 0.82545 -0.00031 0.00000 -0.04253 -0.04256 0.78289 D35 -1.27390 -0.00067 0.00000 -0.05678 -0.05681 -1.33071 D36 2.96991 -0.00071 0.00000 -0.05902 -0.05905 2.91086 D37 2.99845 -0.00014 0.00000 -0.03583 -0.03582 2.96263 D38 0.89911 -0.00050 0.00000 -0.05009 -0.05007 0.84904 D39 -1.14027 -0.00054 0.00000 -0.05232 -0.05231 -1.19259 D40 -1.09791 0.00021 0.00000 -0.04140 -0.04136 -1.13927 D41 3.08593 -0.00015 0.00000 -0.05565 -0.05561 3.03032 D42 1.04655 -0.00019 0.00000 -0.05789 -0.05785 0.98870 D43 -1.06384 0.00051 0.00000 0.00659 0.00675 -1.05709 D44 1.89957 0.00159 0.00000 0.02511 0.02522 1.92479 D45 3.09331 0.00025 0.00000 -0.00356 -0.00349 3.08982 D46 -0.22647 0.00132 0.00000 0.01497 0.01499 -0.21148 D47 0.95974 0.00063 0.00000 -0.00578 -0.00574 0.95400 D48 -2.36004 0.00171 0.00000 0.01274 0.01274 -2.34730 D49 2.66494 0.00148 0.00000 0.00555 0.00545 2.67039 D50 -1.54705 0.00142 0.00000 0.00837 0.00829 -1.53876 D51 0.63203 0.00104 0.00000 0.00571 0.00557 0.63761 D52 0.72054 0.00133 0.00000 -0.00201 -0.00200 0.71854 D53 2.79173 0.00127 0.00000 0.00082 0.00084 2.79258 D54 -1.31237 0.00089 0.00000 -0.00184 -0.00188 -1.31425 D55 -1.44524 0.00180 0.00000 -0.00088 -0.00089 -1.44613 D56 0.62595 0.00174 0.00000 0.00195 0.00196 0.62791 D57 2.80504 0.00136 0.00000 -0.00071 -0.00076 2.80427 D58 0.11218 -0.00040 0.00000 0.01003 0.01005 0.12223 D59 -2.89747 -0.00115 0.00000 -0.00351 -0.00348 -2.90095 D60 2.99795 0.00067 0.00000 0.00950 0.00950 3.00744 D61 -0.01170 -0.00009 0.00000 -0.00404 -0.00404 -0.01574 D62 2.86252 0.00116 0.00000 0.00108 0.00102 2.86354 D63 -0.26648 0.00104 0.00000 0.00039 0.00035 -0.26614 D64 0.02349 0.00001 0.00000 0.00289 0.00289 0.02638 D65 -3.10551 -0.00011 0.00000 0.00220 0.00222 -3.10329 D66 -2.97397 -0.00093 0.00000 -0.01436 -0.01431 -2.98828 D67 0.15630 -0.00096 0.00000 -0.01420 -0.01416 0.14214 D68 -0.00441 0.00013 0.00000 0.00370 0.00369 -0.00072 D69 3.12586 0.00010 0.00000 0.00386 0.00384 3.12970 D70 0.57215 -0.00192 0.00000 0.00610 0.00605 0.57819 D71 2.80771 -0.00218 0.00000 0.00498 0.00498 2.81269 D72 -1.41048 -0.00229 0.00000 0.00504 0.00504 -1.40544 D73 -1.43091 -0.00231 0.00000 0.00500 0.00497 -1.42595 D74 0.80465 -0.00258 0.00000 0.00389 0.00390 0.80855 D75 2.86965 -0.00268 0.00000 0.00395 0.00396 2.87360 D76 2.76356 -0.00225 0.00000 0.00346 0.00340 2.76696 D77 -1.28406 -0.00251 0.00000 0.00234 0.00233 -1.28173 D78 0.78094 -0.00262 0.00000 0.00240 0.00239 0.78333 D79 0.01984 -0.00012 0.00000 -0.00180 -0.00179 0.01805 D80 -3.11171 -0.00010 0.00000 -0.00195 -0.00192 -3.11363 D81 -0.02645 0.00008 0.00000 -0.00047 -0.00048 -0.02693 D82 3.10395 0.00018 0.00000 0.00015 0.00012 3.10407 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.125737 0.001800 NO RMS Displacement 0.022952 0.001200 NO Predicted change in Energy=-2.266852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031252 -0.178610 0.139366 2 6 0 0.049433 0.058809 1.682227 3 6 0 2.489818 0.067002 0.696919 4 6 0 1.410318 0.065230 -0.443481 5 1 0 -0.365149 -1.185677 -0.072112 6 1 0 -0.736437 0.515296 -0.301515 7 1 0 1.656397 -0.712672 -1.154178 8 1 0 1.456680 1.014462 -0.963486 9 6 0 0.957672 -1.050321 2.110971 10 6 0 2.154504 -1.101849 1.560738 11 1 0 3.486740 0.054830 0.284145 12 1 0 -0.903749 0.022745 2.186430 13 6 0 2.255465 1.284479 1.655107 14 1 0 2.653196 0.999740 2.620783 15 1 0 2.759354 2.189180 1.340762 16 6 0 0.734221 1.467544 1.772645 17 1 0 0.441601 2.048658 2.636135 18 1 0 0.396951 2.006425 0.894903 19 6 0 2.771627 -2.421142 1.843550 20 6 0 0.676444 -2.341909 2.785292 21 8 0 1.825678 -3.116657 2.602251 22 8 0 3.819458 -2.888532 1.534329 23 8 0 -0.281086 -2.737279 3.367775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563105 0.000000 3 C 2.593643 2.631801 0.000000 4 C 1.573941 2.524021 1.570298 0.000000 5 H 1.081848 2.190508 3.211145 2.203399 0.000000 6 H 1.083129 2.182018 3.406840 2.198015 1.756073 7 H 2.192404 3.350031 2.174636 1.082025 2.341207 8 H 2.203098 3.145380 2.173016 1.083326 2.992361 9 C 2.371725 1.496292 2.365465 2.823927 2.556174 10 C 2.765899 2.406909 1.491587 2.435731 3.003644 11 H 3.528700 3.710759 1.079067 2.200245 4.062367 12 H 2.234339 1.078924 3.706332 3.503304 2.617515 13 C 3.109208 2.523803 1.566938 2.570003 3.994068 14 H 3.840860 2.923324 2.144282 3.436243 4.597623 15 H 3.851917 3.463921 2.234015 3.084572 4.811278 16 C 2.442002 1.568963 2.490145 2.708285 3.413404 17 H 3.379079 2.241258 3.447131 3.788988 4.294924 18 H 2.351291 2.129285 2.860184 2.566402 3.421320 19 C 3.973578 3.685990 2.754095 3.642214 3.877563 20 C 3.490218 2.715390 3.667762 4.093637 3.253697 21 O 4.259825 3.753008 3.769225 4.424185 3.959876 22 O 4.910964 4.787669 3.347294 4.294229 4.794925 23 O 4.126964 3.281528 4.761867 5.024000 3.774567 6 7 8 9 10 6 H 0.000000 7 H 2.821453 0.000000 8 H 2.344597 1.749069 0.000000 9 C 3.337851 3.356101 3.736927 0.000000 10 C 3.800090 2.787533 3.367112 1.318263 0.000000 11 H 4.288386 2.451120 2.568778 3.309809 2.177716 12 H 2.541745 4.272569 4.059199 2.149897 3.317999 13 C 3.656704 3.498511 2.750999 2.709865 2.390327 14 H 4.501569 4.263366 3.778737 2.708775 2.406047 15 H 4.209455 3.982711 2.895943 3.785980 3.353372 16 C 2.715097 3.764312 2.865946 2.550302 2.943449 17 H 3.516925 4.844290 3.880364 3.185247 3.743823 18 H 2.222487 3.630210 2.358098 3.337203 3.632313 19 C 5.052770 3.626152 4.627300 2.289344 1.483697 20 C 4.437142 4.374259 5.091889 1.483913 2.285157 21 O 5.309178 4.463020 5.469623 2.294457 2.291795 22 O 5.975997 4.079371 5.201458 3.449834 2.442336 23 O 4.924457 5.319862 5.987923 2.441292 3.445594 11 12 13 14 15 11 H 0.000000 12 H 4.784989 0.000000 13 C 2.215314 3.443096 0.000000 14 H 2.654718 3.714168 1.082496 0.000000 15 H 2.490178 4.339000 1.082220 1.750569 0.000000 16 C 3.433331 2.222973 1.536721 2.149569 2.192817 17 H 4.333599 2.473161 2.199201 2.447778 2.658894 18 H 3.705206 2.700897 2.133821 3.013755 2.411045 19 C 3.012236 4.427024 3.746140 3.510064 4.637674 20 C 4.460702 2.906413 4.113553 3.886030 5.191912 21 O 4.265099 4.180733 4.522366 4.198792 5.533083 22 O 3.215126 5.586543 4.458103 4.202286 5.190804 23 O 5.612590 3.066109 5.053896 4.809711 6.133764 16 17 18 19 20 16 C 0.000000 17 H 1.081173 0.000000 18 H 1.083778 1.742317 0.000000 19 C 4.390664 5.102580 5.112961 0.000000 20 C 3.942173 4.399372 4.749705 2.298467 0.000000 21 O 4.784812 5.347644 5.585898 1.397923 1.398026 22 O 5.343302 6.082741 6.006915 1.188285 3.426696 23 O 4.610404 4.895178 5.392361 3.426699 1.188473 21 22 23 21 O 0.000000 22 O 2.273248 0.000000 23 O 2.273414 4.494315 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 -1.524203 0.771828 1.387175 2 6 0 -1.108576 1.294314 -0.026176 3 6 0 -1.071199 -1.337084 -0.053054 4 6 0 -1.717432 -0.785623 1.267593 5 1 0 -0.762422 1.008794 2.117882 6 1 0 -2.450420 1.242292 1.693694 7 1 0 -1.256762 -1.279623 2.112889 8 1 0 -2.770165 -1.041255 1.269066 9 6 0 0.222696 0.636798 -0.211321 10 6 0 0.264292 -0.679116 -0.144571 11 1 0 -1.046060 -2.415849 -0.048727 12 1 0 -1.046058 2.368859 -0.100486 13 6 0 -1.826564 -0.762740 -1.299989 14 1 0 -1.114400 -0.750681 -2.115142 15 1 0 -2.675306 -1.359484 -1.607776 16 6 0 -2.217017 0.682425 -0.952780 17 1 0 -2.448134 1.280928 -1.823018 18 1 0 -3.111915 0.645927 -0.342533 19 6 0 1.674294 -1.122721 -0.016258 20 6 0 1.602780 1.172702 -0.110457 21 8 0 2.432698 0.051593 -0.016500 22 8 0 2.159292 -2.202947 0.083281 23 8 0 2.018911 2.285778 -0.091383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885585 0.8015095 0.6126033 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3143675253 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699338984 A.U. after 12 cycles Convg = 0.9105D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002887278 0.000832173 -0.001859158 2 6 0.000797487 0.000551484 0.000602169 3 6 0.002052208 0.000931632 0.002134342 4 6 -0.000723691 -0.000545473 -0.000615664 5 1 -0.000071044 0.000219629 -0.000426704 6 1 0.000147216 -0.000235600 -0.000206403 7 1 -0.000005823 0.000360282 -0.000434947 8 1 -0.000565751 -0.000489604 -0.000140871 9 6 -0.001716475 -0.002370322 -0.002621135 10 6 -0.004523078 -0.001907814 -0.004379178 11 1 0.000572441 -0.002168076 0.001346713 12 1 -0.001706195 0.000277216 -0.003210259 13 6 0.001060517 -0.002764573 0.001845855 14 1 0.002627280 0.004651622 0.000278664 15 1 -0.002432893 -0.000430812 -0.005167828 16 6 -0.001289996 0.000228062 -0.001342490 17 1 0.002288431 -0.004674519 0.003958957 18 1 -0.001935822 0.004411943 0.004251609 19 6 0.001959063 0.001595673 0.002870263 20 6 0.000675531 0.001663773 0.003429128 21 8 0.000229461 0.000223541 0.000432909 22 8 -0.000184034 -0.000176194 -0.000355276 23 8 -0.000142109 -0.000184040 -0.000390695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167828 RMS 0.002071857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002700678 RMS 0.000995359 Search for a saddle point. Step number 90 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 88 89 90 Eigenvalues --- 0.00490 0.00582 0.00653 0.01512 0.01519 Eigenvalues --- 0.02116 0.02293 0.02492 0.03151 0.03286 Eigenvalues --- 0.04575 0.04673 0.04741 0.04812 0.04947 Eigenvalues --- 0.04994 0.05237 0.05820 0.05852 0.06956 Eigenvalues --- 0.07764 0.07773 0.08281 0.08300 0.09005 Eigenvalues --- 0.09216 0.09404 0.09813 0.11036 0.11260 Eigenvalues --- 0.11671 0.12874 0.14451 0.15215 0.21479 Eigenvalues --- 0.22098 0.23099 0.23382 0.23989 0.24988 Eigenvalues --- 0.25589 0.26310 0.27503 0.27788 0.28750 Eigenvalues --- 0.29909 0.33794 0.35213 0.36236 0.36818 Eigenvalues --- 0.36982 0.37127 0.37389 0.37657 0.37803 Eigenvalues --- 0.37839 0.38057 0.38089 0.38309 0.38529 Eigenvalues --- 0.59484 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00628 -0.01006 0.00025 0.00067 0.00043 R6 R7 R8 R9 R10 1 -0.00048 -0.00224 -0.00118 -0.00256 -0.00045 R11 R12 R13 R14 R15 1 0.00543 -0.00153 0.00048 -0.00038 -0.00017 R16 R17 R18 R19 R20 1 -0.00089 -0.00058 0.00016 0.00675 -0.00008 R21 R22 R23 R24 R25 1 0.00002 0.00084 0.00002 -0.00017 0.00004 A1 A2 A3 A4 A5 1 -0.00984 -0.02738 0.03429 -0.00952 0.00937 A6 A7 A8 A9 A10 1 0.00347 -0.02388 0.00331 0.01906 0.00917 A11 A12 A13 A14 A15 1 -0.00408 -0.00462 0.04038 0.00823 -0.05149 A16 A17 A18 A19 A20 1 -0.00688 -0.00235 0.01021 -0.01286 0.02071 A21 A22 A23 A24 A25 1 -0.01792 0.04669 -0.03738 0.00171 -0.01003 A26 A27 A28 A29 A30 1 0.00883 -0.00027 0.00895 -0.00344 0.00068 A31 A32 A33 A34 A35 1 0.00694 -0.00118 -0.00863 0.00418 0.00026 A36 A37 A38 A39 A40 1 -0.00109 0.00154 -0.00315 -0.00009 -0.00232 A41 A42 A43 A44 A45 1 0.00748 -0.00267 -0.00054 0.00067 -0.00013 A46 A47 A48 A49 D1 1 -0.00013 0.00017 -0.00002 0.00008 -0.11080 D2 D3 D4 D5 D6 1 -0.10808 -0.11707 -0.14437 -0.14166 -0.15065 D7 D8 D9 D10 D11 1 -0.13547 -0.13275 -0.14174 0.17144 0.23529 D12 D13 D14 D15 D16 1 0.23932 0.21645 0.28030 0.28433 0.21216 D17 D18 D19 D20 D21 1 0.27601 0.28004 -0.01465 -0.00778 -0.02075 D22 D23 D24 D25 D26 1 -0.01389 -0.02274 -0.01587 0.01641 0.02067 D27 D28 D29 D30 D31 1 0.02569 -0.00270 0.00157 0.00659 0.00250 D32 D33 D34 D35 D36 1 0.00677 0.01179 -0.14195 -0.19028 -0.19734 D37 D38 D39 D40 D41 1 -0.11887 -0.16719 -0.17426 -0.13703 -0.18536 D42 D43 D44 D45 D46 1 -0.19242 0.02445 0.08185 -0.01090 0.04650 D47 D48 D49 D50 D51 1 -0.01804 0.03936 0.02122 0.03033 0.02174 D52 D53 D54 D55 D56 1 -0.00333 0.00578 -0.00281 0.00092 0.01002 D57 D58 D59 D60 D61 1 0.00143 0.03229 -0.00966 0.02900 -0.01294 D62 D63 D64 D65 D66 1 0.00146 -0.00061 0.00948 0.00741 -0.04431 D67 D68 D69 D70 D71 1 -0.04394 0.01162 0.01199 0.01407 0.00936 D72 D73 D74 D75 D76 1 0.00960 0.01034 0.00563 0.00587 0.00562 D77 D78 D79 D80 D81 1 0.00091 0.00114 -0.00538 -0.00571 -0.00189 D82 1 -0.00004 RFO step: Lambda0=4.914645339D-03 Lambda=-9.09506612D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.018 Iteration 1 RMS(Cart)= 0.02288888 RMS(Int)= 0.00048077 Iteration 2 RMS(Cart)= 0.00054332 RMS(Int)= 0.00007534 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95384 0.00207 0.00000 -0.00190 -0.00187 2.95197 R2 2.97432 -0.00105 0.00000 0.00278 0.00282 2.97714 R3 2.04440 -0.00010 0.00000 -0.00007 -0.00007 2.04432 R4 2.04682 -0.00016 0.00000 -0.00021 -0.00021 2.04661 R5 2.82758 0.00016 0.00000 -0.00025 -0.00025 2.82733 R6 2.03887 0.00000 0.00000 0.00015 0.00015 2.03903 R7 2.96491 0.00033 0.00000 0.00054 0.00052 2.96543 R8 2.96743 0.00145 0.00000 0.00019 0.00019 2.96762 R9 2.81869 0.00005 0.00000 0.00077 0.00075 2.81944 R10 2.03914 0.00004 0.00000 0.00015 0.00015 2.03929 R11 2.96108 0.00057 0.00000 -0.00181 -0.00181 2.95927 R12 2.04473 0.00003 0.00000 0.00046 0.00046 2.04519 R13 2.04719 -0.00039 0.00000 -0.00014 -0.00014 2.04705 R14 2.49116 0.00018 0.00000 0.00007 0.00005 2.49120 R15 2.80419 -0.00002 0.00000 0.00004 0.00004 2.80422 R16 2.80378 -0.00007 0.00000 0.00027 0.00027 2.80405 R17 2.04562 -0.00001 0.00000 0.00018 0.00018 2.04580 R18 2.04510 0.00001 0.00000 -0.00003 -0.00003 2.04507 R19 2.90398 0.00075 0.00000 -0.00169 -0.00171 2.90227 R20 2.04312 0.00003 0.00000 0.00003 0.00003 2.04316 R21 2.04804 -0.00065 0.00000 0.00000 0.00000 2.04804 R22 2.64169 -0.00002 0.00000 -0.00024 -0.00023 2.64146 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64189 0.00002 0.00000 0.00007 0.00007 2.64196 R25 2.24589 -0.00002 0.00000 -0.00002 -0.00002 2.24587 A1 1.86994 0.00034 0.00000 0.00322 0.00279 1.87274 A2 1.92865 -0.00010 0.00000 0.00807 0.00816 1.93681 A3 1.91566 0.00029 0.00000 -0.01033 -0.01019 1.90547 A4 1.93318 -0.00040 0.00000 0.00278 0.00286 1.93604 A5 1.92445 -0.00003 0.00000 -0.00278 -0.00267 1.92177 A6 1.89216 -0.00008 0.00000 -0.00109 -0.00113 1.89102 A7 1.77376 0.00033 0.00000 0.00759 0.00751 1.78126 A8 1.99390 -0.00016 0.00000 -0.00128 -0.00116 1.99273 A9 1.78830 0.00091 0.00000 -0.00533 -0.00544 1.78286 A10 1.95797 0.00019 0.00000 -0.00262 -0.00263 1.95533 A11 1.96504 -0.00092 0.00000 0.00075 0.00084 1.96588 A12 1.96999 -0.00027 0.00000 0.00126 0.00124 1.97123 A13 1.83916 0.00029 0.00000 -0.01176 -0.01187 1.82729 A14 1.93617 0.00003 0.00000 -0.00235 -0.00224 1.93393 A15 1.92000 0.00035 0.00000 0.01518 0.01508 1.93509 A16 2.00466 -0.00005 0.00000 0.00185 0.00180 2.00647 A17 1.79374 -0.00073 0.00000 0.00077 0.00091 1.79465 A18 1.96152 0.00010 0.00000 -0.00312 -0.00315 1.95837 A19 1.94000 0.00005 0.00000 0.00381 0.00330 1.94330 A20 1.91787 0.00004 0.00000 -0.00618 -0.00609 1.91178 A21 1.93125 -0.00037 0.00000 0.00533 0.00536 1.93661 A22 1.89808 0.00033 0.00000 -0.01385 -0.01371 1.88437 A23 1.89461 0.00013 0.00000 0.01115 0.01122 1.90584 A24 1.88066 -0.00019 0.00000 -0.00054 -0.00055 1.88012 A25 2.04931 -0.00005 0.00000 0.00289 0.00281 2.05212 A26 2.29209 0.00040 0.00000 -0.00219 -0.00215 2.28994 A27 1.90468 -0.00005 0.00000 0.00012 0.00014 1.90482 A28 1.99895 0.00036 0.00000 -0.00246 -0.00256 1.99639 A29 2.36554 -0.00028 0.00000 0.00096 0.00098 2.36652 A30 1.91009 0.00003 0.00000 -0.00021 -0.00022 1.90987 A31 1.86104 0.00002 0.00000 -0.00185 -0.00184 1.85920 A32 1.98479 -0.00033 0.00000 -0.00006 0.00000 1.98480 A33 1.86229 0.00055 0.00000 0.00298 0.00286 1.86515 A34 1.88382 0.00009 0.00000 -0.00123 -0.00126 1.88256 A35 1.90374 0.00014 0.00000 0.00006 0.00015 1.90389 A36 1.96443 -0.00043 0.00000 0.00000 -0.00001 1.96442 A37 1.89726 0.00009 0.00000 -0.00017 -0.00018 1.89708 A38 1.99379 -0.00023 0.00000 0.00058 0.00060 1.99439 A39 1.83791 0.00024 0.00000 0.00023 0.00021 1.83812 A40 1.97473 -0.00001 0.00000 0.00028 0.00032 1.97505 A41 1.88110 0.00007 0.00000 -0.00195 -0.00199 1.87912 A42 1.87062 -0.00012 0.00000 0.00087 0.00087 1.87149 A43 1.83838 -0.00002 0.00000 0.00015 0.00015 1.83853 A44 2.30086 0.00003 0.00000 -0.00019 -0.00019 2.30067 A45 2.14389 -0.00001 0.00000 0.00005 0.00005 2.14394 A46 1.84114 -0.00001 0.00000 0.00000 -0.00001 1.84113 A47 2.29824 0.00003 0.00000 -0.00002 -0.00002 2.29822 A48 2.14375 -0.00002 0.00000 0.00001 0.00002 2.14377 A49 1.93008 0.00006 0.00000 -0.00001 -0.00001 1.93006 D1 -1.13583 0.00069 0.00000 0.03372 0.03372 -1.10211 D2 3.03505 0.00032 0.00000 0.03262 0.03262 3.06767 D3 0.89849 0.00012 0.00000 0.03537 0.03537 0.93387 D4 0.97179 0.00035 0.00000 0.04379 0.04377 1.01556 D5 -1.14052 -0.00002 0.00000 0.04269 0.04267 -1.09785 D6 3.00611 -0.00022 0.00000 0.04544 0.04543 3.05154 D7 3.05772 0.00036 0.00000 0.04094 0.04096 3.09868 D8 0.94541 0.00000 0.00000 0.03984 0.03987 0.98528 D9 -1.19115 -0.00020 0.00000 0.04260 0.04262 -1.14853 D10 0.27030 -0.00061 0.00000 -0.05186 -0.05188 0.21842 D11 2.37225 -0.00013 0.00000 -0.07083 -0.07087 2.30138 D12 -1.83621 -0.00056 0.00000 -0.07208 -0.07207 -1.90828 D13 -1.83444 -0.00046 0.00000 -0.06532 -0.06530 -1.89974 D14 0.26751 0.00002 0.00000 -0.08429 -0.08428 0.18322 D15 2.34224 -0.00041 0.00000 -0.08554 -0.08548 2.25675 D16 2.35431 -0.00008 0.00000 -0.06394 -0.06398 2.29032 D17 -1.82693 0.00041 0.00000 -0.08291 -0.08297 -1.90990 D18 0.24779 -0.00003 0.00000 -0.08416 -0.08417 0.16362 D19 1.00804 -0.00038 0.00000 0.00412 0.00397 1.01201 D20 -1.80884 -0.00162 0.00000 0.00043 0.00033 -1.80851 D21 -3.13793 -0.00028 0.00000 0.00593 0.00587 -3.13206 D22 0.32838 -0.00152 0.00000 0.00224 0.00223 0.33061 D23 -0.89296 -0.00127 0.00000 0.00605 0.00604 -0.88692 D24 2.57335 -0.00250 0.00000 0.00237 0.00240 2.57575 D25 -1.44973 0.00195 0.00000 -0.00332 -0.00318 -1.45291 D26 2.60977 0.00207 0.00000 -0.00400 -0.00392 2.60585 D27 0.56211 0.00219 0.00000 -0.00553 -0.00545 0.55666 D28 0.44208 0.00245 0.00000 0.00292 0.00293 0.44501 D29 -1.78161 0.00257 0.00000 0.00224 0.00219 -1.77942 D30 2.45392 0.00269 0.00000 0.00071 0.00067 2.45458 D31 2.68077 0.00170 0.00000 0.00102 0.00108 2.68185 D32 0.45708 0.00182 0.00000 0.00034 0.00034 0.45743 D33 -1.59058 0.00193 0.00000 -0.00118 -0.00118 -1.59176 D34 0.78289 -0.00010 0.00000 0.04249 0.04245 0.82534 D35 -1.33071 -0.00041 0.00000 0.05687 0.05684 -1.27387 D36 2.91086 -0.00044 0.00000 0.05897 0.05893 2.96979 D37 2.96263 0.00004 0.00000 0.03560 0.03561 2.99824 D38 0.84904 -0.00026 0.00000 0.04999 0.05001 0.89904 D39 -1.19259 -0.00029 0.00000 0.05208 0.05209 -1.14049 D40 -1.13927 0.00045 0.00000 0.04087 0.04090 -1.09836 D41 3.03032 0.00014 0.00000 0.05526 0.05530 3.08562 D42 0.98870 0.00012 0.00000 0.05736 0.05739 1.04609 D43 -1.05709 0.00049 0.00000 -0.00689 -0.00673 -1.06382 D44 1.92479 0.00146 0.00000 -0.02271 -0.02259 1.90219 D45 3.08982 0.00027 0.00000 0.00344 0.00351 3.09334 D46 -0.21148 0.00124 0.00000 -0.01238 -0.01236 -0.22383 D47 0.95400 0.00068 0.00000 0.00572 0.00576 0.95976 D48 -2.34730 0.00165 0.00000 -0.01010 -0.01010 -2.35741 D49 2.67039 0.00143 0.00000 -0.00424 -0.00434 2.66605 D50 -1.53876 0.00136 0.00000 -0.00703 -0.00711 -1.54586 D51 0.63761 0.00099 0.00000 -0.00486 -0.00500 0.63261 D52 0.71854 0.00132 0.00000 0.00279 0.00280 0.72133 D53 2.79258 0.00125 0.00000 0.00000 0.00003 2.79260 D54 -1.31425 0.00089 0.00000 0.00218 0.00214 -1.31211 D55 -1.44613 0.00180 0.00000 0.00177 0.00176 -1.44437 D56 0.62791 0.00173 0.00000 -0.00103 -0.00101 0.62690 D57 2.80427 0.00137 0.00000 0.00115 0.00110 2.80537 D58 0.12223 -0.00045 0.00000 -0.01002 -0.01000 0.11223 D59 -2.90095 -0.00114 0.00000 0.00154 0.00157 -2.89938 D60 3.00744 0.00061 0.00000 -0.00766 -0.00767 2.99977 D61 -0.01574 -0.00007 0.00000 0.00389 0.00390 -0.01184 D62 2.86354 0.00116 0.00000 0.00096 0.00089 2.86444 D63 -0.26614 0.00104 0.00000 0.00150 0.00145 -0.26468 D64 0.02638 0.00000 0.00000 -0.00294 -0.00294 0.02345 D65 -3.10329 -0.00012 0.00000 -0.00240 -0.00238 -3.10567 D66 -2.98828 -0.00084 0.00000 0.01201 0.01206 -2.97622 D67 0.14214 -0.00088 0.00000 0.01196 0.01200 0.15414 D68 -0.00072 0.00012 0.00000 -0.00340 -0.00342 -0.00414 D69 3.12970 0.00008 0.00000 -0.00345 -0.00347 3.12623 D70 0.57819 -0.00197 0.00000 -0.00634 -0.00639 0.57181 D71 2.81269 -0.00221 0.00000 -0.00549 -0.00549 2.80720 D72 -1.40544 -0.00232 0.00000 -0.00553 -0.00553 -1.41097 D73 -1.42595 -0.00235 0.00000 -0.00577 -0.00580 -1.43175 D74 0.80855 -0.00259 0.00000 -0.00492 -0.00491 0.80364 D75 2.87360 -0.00270 0.00000 -0.00496 -0.00495 2.86865 D76 2.76696 -0.00227 0.00000 -0.00426 -0.00432 2.76264 D77 -1.28173 -0.00252 0.00000 -0.00341 -0.00343 -1.28515 D78 0.78333 -0.00263 0.00000 -0.00345 -0.00347 0.77986 D79 0.01805 -0.00012 0.00000 0.00147 0.00149 0.01954 D80 -3.11363 -0.00008 0.00000 0.00151 0.00154 -3.11209 D81 -0.02693 0.00007 0.00000 0.00072 0.00070 -0.02623 D82 3.10407 0.00018 0.00000 0.00023 0.00021 3.10427 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.124006 0.001800 NO RMS Displacement 0.022879 0.001200 NO Predicted change in Energy= 1.469654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035703 -0.162232 0.140380 2 6 0 0.049447 0.057316 1.684645 3 6 0 2.489897 0.075486 0.700601 4 6 0 1.413614 0.042081 -0.442487 5 1 0 -0.409017 -1.151082 -0.090106 6 1 0 -0.714480 0.566277 -0.285607 7 1 0 1.656070 -0.778294 -1.105437 8 1 0 1.474832 0.958857 -1.016251 9 6 0 0.960905 -1.051010 2.108145 10 6 0 2.161033 -1.095666 1.564470 11 1 0 3.487176 0.071519 0.288326 12 1 0 -0.902743 0.013889 2.190314 13 6 0 2.249895 1.291607 1.657544 14 1 0 2.652585 1.008792 2.621838 15 1 0 2.749046 2.198649 1.342441 16 6 0 0.729263 1.468393 1.780650 17 1 0 0.436907 2.044481 2.647612 18 1 0 0.389245 2.010103 0.905717 19 6 0 2.778763 -2.416411 1.839831 20 6 0 0.680165 -2.346848 2.774511 21 8 0 1.831578 -3.118278 2.590875 22 8 0 3.827984 -2.880388 1.530196 23 8 0 -0.278581 -2.747487 3.351349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562116 0.000000 3 C 2.597886 2.631439 0.000000 4 C 1.575435 2.527028 1.570399 0.000000 5 H 1.081809 2.195485 3.245518 2.206760 0.000000 6 H 1.083019 2.173596 3.388439 2.197312 1.755236 7 H 2.189449 3.326265 2.164712 1.082267 2.331191 8 H 2.208246 3.184233 2.181349 1.083250 2.976319 9 C 2.378078 1.496160 2.363893 2.811676 2.592105 10 C 2.779384 2.408859 1.491985 2.425073 3.057098 11 H 3.533724 3.710511 1.079144 2.198776 4.101010 12 H 2.232714 1.079006 3.705813 3.506843 2.607919 13 C 3.104737 2.523128 1.565980 2.582792 4.011337 14 H 3.841331 2.925741 2.142120 3.443787 4.625267 15 H 3.843636 3.462693 2.233145 3.101634 4.821436 16 C 2.436103 1.569237 2.491290 2.728560 3.414243 17 H 3.373301 2.241931 3.447110 3.809499 4.292122 18 H 2.342085 2.129687 2.863138 2.596170 3.409102 19 C 3.986311 3.686811 2.755148 3.621712 3.935436 20 C 3.496235 2.713967 3.666597 4.073574 3.289711 21 O 4.269646 3.752552 3.769171 4.400438 4.009711 22 O 4.924230 4.788664 3.349014 4.273347 4.854694 23 O 4.129511 3.279090 4.760264 5.003840 3.795937 6 7 8 9 10 6 H 0.000000 7 H 2.845963 0.000000 8 H 2.341164 1.748855 0.000000 9 C 3.339549 3.299203 3.750405 0.000000 10 C 3.801765 2.735711 3.369281 1.318288 0.000000 11 H 4.269439 2.453101 2.557112 3.309661 2.179339 12 H 2.543769 4.247005 4.102181 2.148010 3.318059 13 C 3.617936 3.503025 2.803681 2.711529 2.390739 14 H 4.470591 4.251975 3.824302 2.714487 2.405908 15 H 4.160672 4.006106 2.953664 3.787351 3.353739 16 C 2.677242 3.773071 2.939074 2.551137 2.944672 17 H 3.480597 4.851783 3.959769 3.185540 3.742503 18 H 2.173038 3.663979 2.444909 3.338120 3.635793 19 C 5.061291 3.552249 4.609759 2.289306 1.483841 20 C 4.449231 4.297295 5.092058 1.483932 2.285306 21 O 5.322829 4.378248 5.455425 2.294493 2.291944 22 O 5.984198 4.010308 5.173154 3.449753 2.442363 23 O 4.939483 5.242475 5.990608 2.441294 3.445746 11 12 13 14 15 11 H 0.000000 12 H 4.784587 0.000000 13 C 2.212293 3.443186 0.000000 14 H 2.649585 3.717042 1.082592 0.000000 15 H 2.486097 4.339081 1.082205 1.749834 0.000000 16 C 3.432837 2.224152 1.535815 2.148953 2.191991 17 H 4.331623 2.475295 2.198631 2.445925 2.659554 18 H 3.706273 2.702645 2.131548 3.011711 2.407268 19 C 3.016424 4.425233 3.749978 3.515604 4.641881 20 C 4.461942 2.901717 4.117040 3.895390 5.195443 21 O 4.268201 4.177013 4.526940 4.208054 5.538054 22 O 3.220582 5.585014 4.462301 4.207014 5.195765 23 O 5.613362 3.059866 5.057316 4.820120 6.137304 16 17 18 19 20 16 C 0.000000 17 H 1.081191 0.000000 18 H 1.083776 1.742886 0.000000 19 C 4.392682 5.102584 5.116287 0.000000 20 C 3.942871 4.399892 4.749742 2.298386 0.000000 21 O 4.786347 5.348122 5.587520 1.397799 1.398063 22 O 5.345718 6.082957 6.010974 1.188282 3.426624 23 O 4.610477 4.895930 5.390898 3.426609 1.188465 21 22 23 21 O 0.000000 22 O 2.273162 0.000000 23 O 2.273451 4.494234 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 -1.538878 0.773550 1.382040 2 6 0 -1.113733 1.290470 -0.029432 3 6 0 -1.068030 -1.340469 -0.052617 4 6 0 -1.685467 -0.791924 1.283057 5 1 0 -0.807404 1.046564 2.130852 6 1 0 -2.487552 1.219948 1.653472 7 1 0 -1.162524 -1.257311 2.108433 8 1 0 -2.725695 -1.088241 1.342664 9 6 0 0.218930 0.635834 -0.213705 10 6 0 0.266184 -0.680163 -0.152056 11 1 0 -1.043082 -2.419317 -0.048690 12 1 0 -1.050964 2.364919 -0.106078 13 6 0 -1.831419 -0.770627 -1.295520 14 1 0 -1.123363 -0.762019 -2.114415 15 1 0 -2.680587 -1.369852 -1.597199 16 6 0 -2.222054 0.674936 -0.954227 17 1 0 -2.453891 1.270074 -1.826601 18 1 0 -3.116662 0.638424 -0.343562 19 6 0 1.677905 -1.117692 -0.020169 20 6 0 1.596656 1.177464 -0.110925 21 8 0 2.431233 0.059733 -0.017445 22 8 0 2.167166 -2.195937 0.079956 23 8 0 2.007996 2.292272 -0.089705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868078 0.8020204 0.6129502 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2311704903 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699189111 A.U. after 12 cycles Convg = 0.8285D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002859673 0.001182001 -0.001942606 2 6 0.000729350 0.000683806 0.000617884 3 6 0.002164592 0.000701772 0.002268296 4 6 -0.000702263 -0.000938120 -0.000684072 5 1 0.000489345 -0.000104041 0.000109421 6 1 -0.000226346 -0.000813111 -0.000622479 7 1 -0.000007236 0.000904137 -0.001158270 8 1 -0.000678083 0.000021015 0.000677806 9 6 -0.001806012 -0.002432664 -0.002536843 10 6 -0.004942029 -0.001912661 -0.004552515 11 1 0.000582434 -0.002531849 0.001336226 12 1 -0.001754140 0.000583108 -0.003259819 13 6 0.001274054 -0.002561511 0.001671270 14 1 0.002597288 0.004628120 0.000260065 15 1 -0.002464068 -0.000424955 -0.005152868 16 6 -0.001112617 0.000145129 -0.001317981 17 1 0.002318304 -0.004652660 0.003911089 18 1 -0.001962844 0.004355221 0.004249305 19 6 0.002070121 0.001659463 0.003001648 20 6 0.000671160 0.001646071 0.003443913 21 8 0.000232325 0.000226695 0.000449349 22 8 -0.000190779 -0.000181787 -0.000374242 23 8 -0.000142230 -0.000183179 -0.000394578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152868 RMS 0.002113924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002673104 RMS 0.000997563 Search for a saddle point. Step number 91 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 Eigenvalues --- 0.00490 0.00525 0.00667 0.01513 0.01520 Eigenvalues --- 0.02103 0.02295 0.02495 0.03152 0.03285 Eigenvalues --- 0.04575 0.04673 0.04744 0.04819 0.04945 Eigenvalues --- 0.04995 0.05231 0.05826 0.05857 0.06956 Eigenvalues --- 0.07767 0.07774 0.08282 0.08300 0.09007 Eigenvalues --- 0.09227 0.09405 0.09817 0.11024 0.11266 Eigenvalues --- 0.11673 0.12911 0.14436 0.15198 0.21456 Eigenvalues --- 0.22105 0.23100 0.23402 0.24006 0.25090 Eigenvalues --- 0.25593 0.26323 0.27521 0.27802 0.28830 Eigenvalues --- 0.29914 0.33797 0.35216 0.36228 0.36816 Eigenvalues --- 0.36985 0.37127 0.37390 0.37657 0.37804 Eigenvalues --- 0.37841 0.38056 0.38089 0.38309 0.38529 Eigenvalues --- 0.59517 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00568 -0.01072 0.00026 0.00066 -0.00015 R6 R7 R8 R9 R10 1 -0.00043 -0.00280 -0.00202 -0.00271 -0.00040 R11 R12 R13 R14 R15 1 0.00498 -0.00155 0.00051 -0.00051 -0.00019 R16 R17 R18 R19 R20 1 -0.00095 -0.00057 0.00021 0.00810 -0.00008 R21 R22 R23 R24 R25 1 0.00010 0.00090 0.00002 -0.00009 0.00003 A1 A2 A3 A4 A5 1 -0.00594 -0.02847 0.03316 -0.01029 0.00884 A6 A7 A8 A9 A10 1 0.00357 -0.02131 0.00146 0.02062 0.00976 A11 A12 A13 A14 A15 1 -0.00651 -0.00485 0.04256 0.00794 -0.05214 A16 A17 A18 A19 A20 1 -0.00741 -0.00265 0.01013 -0.00969 0.02008 A21 A22 A23 A24 A25 1 -0.01824 0.04627 -0.03816 0.00187 -0.00994 A26 A27 A28 A29 A30 1 0.01115 -0.00016 0.01062 -0.00340 0.00076 A31 A32 A33 A34 A35 1 0.00775 -0.00315 -0.00664 0.00460 0.00040 A36 A37 A38 A39 A40 1 -0.00230 0.00332 -0.00455 0.00014 -0.00403 A41 A42 A43 A44 A45 1 0.00816 -0.00200 -0.00063 0.00076 -0.00013 A46 A47 A48 A49 D1 1 -0.00026 0.00032 -0.00004 0.00020 -0.10799 D2 D3 D4 D5 D6 1 -0.10667 -0.11529 -0.14143 -0.14012 -0.14873 D7 D8 D9 D10 D11 1 -0.13346 -0.13214 -0.14075 0.16891 0.23337 D12 D13 D14 D15 D16 1 0.23715 0.21376 0.27822 0.28200 0.21016 D17 D18 D19 D20 D21 1 0.27462 0.27840 -0.01480 -0.01868 -0.02121 D22 D23 D24 D25 D26 1 -0.02508 -0.02507 -0.02894 0.02139 0.02756 D27 D28 D29 D30 D31 1 0.03239 0.00519 0.01136 0.01618 0.00890 D32 D33 D34 D35 D36 1 0.01507 0.01990 -0.14157 -0.19015 -0.19743 D37 D38 D39 D40 D41 1 -0.11869 -0.16728 -0.17455 -0.13803 -0.18662 D42 D43 D44 D45 D46 1 -0.19389 0.02530 0.09255 -0.01047 0.05678 D47 D48 D49 D50 D51 1 -0.01700 0.05025 0.03089 0.03990 0.02987 D52 D53 D54 D55 D56 1 0.00423 0.01323 0.00320 0.00935 0.01836 D57 D58 D59 D60 D61 1 0.00832 0.03058 -0.01848 0.03616 -0.01291 D62 D63 D64 D65 D66 1 0.01084 0.00816 0.00882 0.00614 -0.05345 D67 D68 D69 D70 D71 1 -0.05264 0.01221 0.01302 0.00580 -0.00065 D72 D73 D74 D75 D76 1 -0.00015 0.00001 -0.00644 -0.00594 -0.00457 D77 D78 D79 D80 D81 1 -0.01102 -0.01052 -0.00640 -0.00713 -0.00084 D82 1 0.00155 RFO step: Lambda0=5.891758973D-03 Lambda=-9.13732699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.117 Iteration 1 RMS(Cart)= 0.02343908 RMS(Int)= 0.00046239 Iteration 2 RMS(Cart)= 0.00052505 RMS(Int)= 0.00007597 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95197 0.00205 0.00000 -0.00156 -0.00155 2.95042 R2 2.97714 -0.00105 0.00000 0.00152 0.00155 2.97869 R3 2.04432 -0.00010 0.00000 -0.00006 -0.00006 2.04427 R4 2.04661 -0.00016 0.00000 -0.00027 -0.00027 2.04634 R5 2.82733 0.00015 0.00000 -0.00073 -0.00073 2.82661 R6 2.03903 0.00000 0.00000 0.00019 0.00019 2.03921 R7 2.96543 0.00033 0.00000 -0.00019 -0.00022 2.96521 R8 2.96762 0.00142 0.00000 -0.00040 -0.00039 2.96723 R9 2.81944 0.00005 0.00000 0.00071 0.00070 2.82015 R10 2.03929 0.00004 0.00000 0.00018 0.00018 2.03947 R11 2.95927 0.00057 0.00000 -0.00242 -0.00241 2.95686 R12 2.04519 0.00002 0.00000 0.00044 0.00044 2.04563 R13 2.04705 -0.00038 0.00000 -0.00017 -0.00017 2.04688 R14 2.49120 0.00017 0.00000 -0.00019 -0.00021 2.49100 R15 2.80422 -0.00002 0.00000 0.00003 0.00002 2.80425 R16 2.80405 -0.00007 0.00000 0.00025 0.00024 2.80430 R17 2.04580 -0.00001 0.00000 0.00019 0.00019 2.04599 R18 2.04507 0.00001 0.00000 0.00004 0.00004 2.04511 R19 2.90227 0.00075 0.00000 -0.00004 -0.00007 2.90220 R20 2.04316 0.00003 0.00000 0.00007 0.00007 2.04323 R21 2.04804 -0.00064 0.00000 -0.00004 -0.00004 2.04800 R22 2.64146 -0.00002 0.00000 -0.00017 -0.00016 2.64130 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64196 0.00002 0.00000 0.00013 0.00014 2.64209 R25 2.24587 -0.00002 0.00000 -0.00003 -0.00003 2.24585 A1 1.87274 0.00032 0.00000 0.00366 0.00321 1.87595 A2 1.93681 -0.00014 0.00000 0.00713 0.00723 1.94404 A3 1.90547 0.00033 0.00000 -0.00967 -0.00953 1.89594 A4 1.93604 -0.00042 0.00000 0.00222 0.00231 1.93835 A5 1.92177 0.00000 0.00000 -0.00210 -0.00198 1.91979 A6 1.89102 -0.00008 0.00000 -0.00147 -0.00151 1.88951 A7 1.78126 0.00028 0.00000 0.00914 0.00905 1.79031 A8 1.99273 -0.00016 0.00000 -0.00228 -0.00216 1.99057 A9 1.78286 0.00094 0.00000 -0.00349 -0.00360 1.77926 A10 1.95533 0.00021 0.00000 -0.00189 -0.00190 1.95344 A11 1.96588 -0.00091 0.00000 -0.00137 -0.00130 1.96459 A12 1.97123 -0.00028 0.00000 0.00047 0.00046 1.97169 A13 1.82729 0.00035 0.00000 -0.01007 -0.01017 1.81712 A14 1.93393 0.00004 0.00000 -0.00146 -0.00136 1.93256 A15 1.93509 0.00025 0.00000 0.01332 0.01323 1.94832 A16 2.00647 -0.00006 0.00000 0.00073 0.00071 2.00717 A17 1.79465 -0.00073 0.00000 0.00122 0.00132 1.79598 A18 1.95837 0.00012 0.00000 -0.00327 -0.00329 1.95508 A19 1.94330 0.00003 0.00000 0.00247 0.00197 1.94527 A20 1.91178 0.00008 0.00000 -0.00560 -0.00551 1.90627 A21 1.93661 -0.00039 0.00000 0.00498 0.00504 1.94165 A22 1.88437 0.00040 0.00000 -0.01230 -0.01217 1.87220 A23 1.90584 0.00008 0.00000 0.01068 0.01077 1.91661 A24 1.88012 -0.00019 0.00000 -0.00081 -0.00082 1.87930 A25 2.05212 -0.00007 0.00000 0.00212 0.00202 2.05414 A26 2.28994 0.00041 0.00000 -0.00006 -0.00002 2.28992 A27 1.90482 -0.00005 0.00000 0.00028 0.00029 1.90511 A28 1.99639 0.00037 0.00000 -0.00140 -0.00149 1.99490 A29 2.36652 -0.00028 0.00000 0.00040 0.00045 2.36697 A30 1.90987 0.00003 0.00000 -0.00021 -0.00021 1.90966 A31 1.85920 0.00003 0.00000 -0.00091 -0.00090 1.85831 A32 1.98480 -0.00033 0.00000 -0.00178 -0.00170 1.98309 A33 1.86515 0.00053 0.00000 0.00468 0.00452 1.86967 A34 1.88256 0.00009 0.00000 -0.00108 -0.00111 1.88145 A35 1.90389 0.00014 0.00000 0.00071 0.00080 1.90468 A36 1.96442 -0.00043 0.00000 -0.00152 -0.00152 1.96290 A37 1.89708 0.00008 0.00000 0.00117 0.00111 1.89818 A38 1.99439 -0.00023 0.00000 -0.00098 -0.00094 1.99345 A39 1.83812 0.00024 0.00000 0.00093 0.00092 1.83904 A40 1.97505 -0.00001 0.00000 -0.00148 -0.00143 1.97363 A41 1.87912 0.00008 0.00000 -0.00070 -0.00073 1.87839 A42 1.87149 -0.00012 0.00000 0.00123 0.00123 1.87271 A43 1.83853 -0.00002 0.00000 0.00009 0.00008 1.83861 A44 2.30067 0.00003 0.00000 -0.00016 -0.00016 2.30051 A45 2.14394 -0.00001 0.00000 0.00008 0.00008 2.14402 A46 1.84113 -0.00001 0.00000 -0.00015 -0.00016 1.84097 A47 2.29822 0.00003 0.00000 0.00010 0.00011 2.29833 A48 2.14377 -0.00002 0.00000 0.00004 0.00005 2.14381 A49 1.93006 0.00006 0.00000 0.00004 0.00004 1.93010 D1 -1.10211 0.00052 0.00000 0.03533 0.03534 -1.06677 D2 3.06767 0.00017 0.00000 0.03285 0.03285 3.10052 D3 0.93387 -0.00004 0.00000 0.03583 0.03583 0.96970 D4 1.01556 0.00013 0.00000 0.04466 0.04464 1.06020 D5 -1.09785 -0.00022 0.00000 0.04218 0.04215 -1.05569 D6 3.05154 -0.00043 0.00000 0.04515 0.04513 3.09667 D7 3.09868 0.00016 0.00000 0.04109 0.04112 3.13980 D8 0.98528 -0.00020 0.00000 0.03860 0.03863 1.02391 D9 -1.14853 -0.00040 0.00000 0.04158 0.04161 -1.10692 D10 0.21842 -0.00034 0.00000 -0.05282 -0.05284 0.16558 D11 2.30138 0.00022 0.00000 -0.07019 -0.07023 2.23115 D12 -1.90828 -0.00020 0.00000 -0.07166 -0.07164 -1.97992 D13 -1.89974 -0.00013 0.00000 -0.06522 -0.06520 -1.96493 D14 0.18322 0.00043 0.00000 -0.08260 -0.08259 0.10063 D15 2.25675 0.00001 0.00000 -0.08406 -0.08400 2.17275 D16 2.29032 0.00024 0.00000 -0.06345 -0.06350 2.22683 D17 -1.90990 0.00081 0.00000 -0.08082 -0.08089 -1.99079 D18 0.16362 0.00038 0.00000 -0.08229 -0.08230 0.08132 D19 1.01201 -0.00040 0.00000 0.00239 0.00225 1.01426 D20 -1.80851 -0.00162 0.00000 -0.00779 -0.00789 -1.81640 D21 -3.13206 -0.00031 0.00000 0.00434 0.00429 -3.12778 D22 0.33061 -0.00153 0.00000 -0.00585 -0.00586 0.32475 D23 -0.88692 -0.00128 0.00000 0.00220 0.00220 -0.88472 D24 2.57575 -0.00251 0.00000 -0.00798 -0.00794 2.56781 D25 -1.45291 0.00196 0.00000 0.00492 0.00507 -1.44785 D26 2.60585 0.00209 0.00000 0.00670 0.00679 2.61263 D27 0.55666 0.00221 0.00000 0.00512 0.00520 0.56186 D28 0.44501 0.00243 0.00000 0.01308 0.01309 0.45810 D29 -1.77942 0.00255 0.00000 0.01486 0.01482 -1.76460 D30 2.45458 0.00267 0.00000 0.01328 0.01323 2.46781 D31 2.68185 0.00169 0.00000 0.00968 0.00975 2.69160 D32 0.45743 0.00182 0.00000 0.01146 0.01147 0.46889 D33 -1.59176 0.00194 0.00000 0.00988 0.00988 -1.58188 D34 0.82534 -0.00031 0.00000 0.04094 0.04090 0.86623 D35 -1.27387 -0.00068 0.00000 0.05424 0.05421 -1.21965 D36 2.96979 -0.00072 0.00000 0.05626 0.05621 3.02600 D37 2.99824 -0.00013 0.00000 0.03453 0.03453 3.03277 D38 0.89904 -0.00051 0.00000 0.04783 0.04784 0.94688 D39 -1.14049 -0.00055 0.00000 0.04984 0.04984 -1.09065 D40 -1.09836 0.00025 0.00000 0.03901 0.03903 -1.05933 D41 3.08562 -0.00013 0.00000 0.05230 0.05235 3.13797 D42 1.04609 -0.00017 0.00000 0.05432 0.05435 1.10043 D43 -1.06382 0.00052 0.00000 -0.00423 -0.00407 -1.06789 D44 1.90219 0.00157 0.00000 -0.01440 -0.01429 1.88791 D45 3.09334 0.00025 0.00000 0.00432 0.00438 3.09772 D46 -0.22383 0.00130 0.00000 -0.00585 -0.00583 -0.22966 D47 0.95976 0.00064 0.00000 0.00711 0.00714 0.96690 D48 -2.35741 0.00170 0.00000 -0.00306 -0.00308 -2.36048 D49 2.66605 0.00145 0.00000 0.00561 0.00552 2.67157 D50 -1.54586 0.00140 0.00000 0.00264 0.00258 -1.54329 D51 0.63261 0.00102 0.00000 0.00298 0.00285 0.63546 D52 0.72133 0.00131 0.00000 0.01123 0.01124 0.73257 D53 2.79260 0.00126 0.00000 0.00826 0.00830 2.80090 D54 -1.31211 0.00088 0.00000 0.00860 0.00857 -1.30354 D55 -1.44437 0.00179 0.00000 0.01135 0.01134 -1.43303 D56 0.62690 0.00174 0.00000 0.00838 0.00840 0.63529 D57 2.80537 0.00136 0.00000 0.00872 0.00867 2.81404 D58 0.11223 -0.00041 0.00000 -0.01146 -0.01145 0.10079 D59 -2.89938 -0.00114 0.00000 -0.00403 -0.00400 -2.90338 D60 2.99977 0.00065 0.00000 -0.00354 -0.00355 2.99622 D61 -0.01184 -0.00009 0.00000 0.00389 0.00390 -0.00795 D62 2.86444 0.00115 0.00000 0.00653 0.00646 2.87090 D63 -0.26468 0.00103 0.00000 0.00677 0.00673 -0.25795 D64 0.02345 0.00001 0.00000 -0.00328 -0.00328 0.02017 D65 -3.10567 -0.00011 0.00000 -0.00303 -0.00301 -3.10868 D66 -2.97622 -0.00091 0.00000 0.00685 0.00689 -2.96933 D67 0.15414 -0.00094 0.00000 0.00706 0.00710 0.16124 D68 -0.00414 0.00013 0.00000 -0.00306 -0.00307 -0.00721 D69 3.12623 0.00010 0.00000 -0.00285 -0.00287 3.12336 D70 0.57181 -0.00193 0.00000 -0.01655 -0.01659 0.55522 D71 2.80720 -0.00218 0.00000 -0.01804 -0.01804 2.78916 D72 -1.41097 -0.00229 0.00000 -0.01785 -0.01784 -1.42882 D73 -1.43175 -0.00231 0.00000 -0.01827 -0.01831 -1.45006 D74 0.80364 -0.00256 0.00000 -0.01976 -0.01975 0.78389 D75 2.86865 -0.00267 0.00000 -0.01957 -0.01956 2.84910 D76 2.76264 -0.00225 0.00000 -0.01643 -0.01649 2.74615 D77 -1.28515 -0.00250 0.00000 -0.01792 -0.01793 -1.30309 D78 0.77986 -0.00261 0.00000 -0.01773 -0.01774 0.76212 D79 0.01954 -0.00012 0.00000 0.00090 0.00091 0.02045 D80 -3.11209 -0.00009 0.00000 0.00072 0.00074 -3.11136 D81 -0.02623 0.00007 0.00000 0.00129 0.00128 -0.02495 D82 3.10427 0.00018 0.00000 0.00107 0.00104 3.10531 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.113668 0.001800 NO RMS Displacement 0.023413 0.001200 NO Predicted change in Energy=-1.573768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039052 -0.143268 0.137189 2 6 0 0.047942 0.054229 1.683498 3 6 0 2.489030 0.081458 0.702008 4 6 0 1.417121 0.020018 -0.443741 5 1 0 -0.451607 -1.111161 -0.114265 6 1 0 -0.689042 0.619574 -0.272942 7 1 0 1.653573 -0.838444 -1.059320 8 1 0 1.494550 0.902741 -1.066673 9 6 0 0.961343 -1.053691 2.102491 10 6 0 2.165111 -1.090992 1.566628 11 1 0 3.487169 0.083622 0.291555 12 1 0 -0.904797 0.003380 2.187653 13 6 0 2.244454 1.297291 1.656068 14 1 0 2.658879 1.021343 2.617487 15 1 0 2.734066 2.206952 1.333561 16 6 0 0.724119 1.465941 1.793036 17 1 0 0.437402 2.028102 2.671002 18 1 0 0.376119 2.018981 0.928415 19 6 0 2.786412 -2.410474 1.840708 20 6 0 0.683453 -2.351457 2.766323 21 8 0 1.838855 -3.117814 2.585968 22 8 0 3.838575 -2.869685 1.533970 23 8 0 -0.275791 -2.756891 3.338938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561295 0.000000 3 C 2.600139 2.631155 0.000000 4 C 1.576256 2.530013 1.570193 0.000000 5 H 1.081780 2.199916 3.276582 2.209132 0.000000 6 H 1.082877 2.165737 3.367527 2.196489 1.754137 7 H 2.186294 3.301207 2.155572 1.082499 2.323636 8 H 2.212545 3.221193 2.189002 1.083162 2.958109 9 C 2.385806 1.495776 2.362995 2.800693 2.629399 10 C 2.792814 2.409895 1.492357 2.415660 3.110148 11 H 3.536883 3.710344 1.079239 2.197681 4.135958 12 H 2.230565 1.079106 3.705577 3.509389 2.597385 13 C 3.097838 2.524009 1.564703 2.593280 4.025353 14 H 3.845390 2.936774 2.140394 3.451916 4.656733 15 H 3.826881 3.460048 2.230834 3.110599 4.822300 16 C 2.431833 1.569123 2.494402 2.752111 3.414906 17 H 3.370765 2.241209 3.446089 3.833258 4.289873 18 H 2.339599 2.130282 2.875699 2.638626 3.401485 19 C 4.003179 3.687640 2.755866 3.605683 3.999362 20 C 3.508626 2.713615 3.666139 4.057914 3.335338 21 O 4.286138 3.752823 3.769268 4.382121 4.069906 22 O 4.941694 4.789627 3.350026 4.257365 4.920848 23 O 4.139839 3.278365 4.759607 4.988570 3.829354 6 7 8 9 10 6 H 0.000000 7 H 2.869155 0.000000 8 H 2.340570 1.748447 0.000000 9 C 3.341597 3.243850 3.762384 0.000000 10 C 3.802136 2.687202 3.370296 1.318179 0.000000 11 H 4.248134 2.457060 2.546815 3.309496 2.180222 12 H 2.545736 4.218620 4.142023 2.146424 3.317779 13 C 3.575721 3.504831 2.851550 2.715287 2.391274 14 H 4.441236 4.241268 3.865586 2.729948 2.410408 15 H 4.101011 4.020918 2.999747 3.790197 3.354767 16 C 2.642277 3.782857 3.014745 2.549624 2.943743 17 H 3.452482 4.859162 4.044033 3.177289 3.732742 18 H 2.129828 3.707810 2.545045 3.340996 3.644137 19 C 5.072227 3.487803 4.593382 2.289162 1.483970 20 C 4.466307 4.226805 5.093087 1.483944 2.285465 21 O 5.341507 4.303253 5.442903 2.294424 2.292053 22 O 5.994929 3.952889 5.146746 3.449566 2.442396 23 O 4.961550 5.171804 5.994699 2.441350 3.445911 11 12 13 14 15 11 H 0.000000 12 H 4.784453 0.000000 13 C 2.208898 3.445950 0.000000 14 H 2.641088 3.731058 1.082692 0.000000 15 H 2.482231 4.338954 1.082226 1.749225 0.000000 16 C 3.435068 2.224449 1.535780 2.149577 2.190913 17 H 4.329416 2.476817 2.197638 2.439546 2.663719 18 H 3.718849 2.699828 2.130959 3.009857 2.399872 19 C 3.018518 4.424035 3.751710 3.520939 4.645488 20 C 4.462612 2.898734 4.121014 3.911552 5.199703 21 O 4.269715 4.174702 4.530164 4.219722 5.542838 22 O 3.223213 5.584030 4.463162 4.207824 5.199264 23 O 5.613816 3.056175 5.061628 4.838164 6.141703 16 17 18 19 20 16 C 0.000000 17 H 1.081229 0.000000 18 H 1.083755 1.743688 0.000000 19 C 4.391117 5.090008 5.124632 0.000000 20 C 3.939730 4.387501 4.751114 2.298408 0.000000 21 O 4.783533 5.334018 5.592293 1.397715 1.398136 22 O 5.344586 6.070348 6.021158 1.188281 3.426667 23 O 4.606728 4.883742 5.389300 3.426628 1.188451 21 22 23 21 O 0.000000 22 O 2.273136 0.000000 23 O 2.273534 4.494289 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 -1.560600 0.773673 1.375484 2 6 0 -1.118231 1.287236 -0.031003 3 6 0 -1.065054 -1.343309 -0.050540 4 6 0 -1.659587 -0.797480 1.296348 5 1 0 -0.864635 1.081072 2.144500 6 1 0 -2.530852 1.194587 1.608001 7 1 0 -1.081855 -1.232001 2.102090 8 1 0 -2.683581 -1.132423 1.408099 9 6 0 0.216147 0.635729 -0.210774 10 6 0 0.267822 -0.680261 -0.155123 11 1 0 -1.038794 -2.422223 -0.047017 12 1 0 -1.055458 2.361824 -0.107092 13 6 0 -1.834128 -0.779296 -1.290988 14 1 0 -1.131762 -0.781982 -2.114941 15 1 0 -2.687223 -1.378480 -1.581538 16 6 0 -2.219717 0.670670 -0.963056 17 1 0 -2.437502 1.260628 -1.842587 18 1 0 -3.121396 0.642593 -0.362463 19 6 0 1.681061 -1.113304 -0.023227 20 6 0 1.592213 1.181784 -0.108993 21 8 0 2.430478 0.066508 -0.018142 22 8 0 2.173731 -2.190154 0.075163 23 8 0 1.999978 2.297865 -0.086498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847967 0.8021821 0.6130590 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0728129797 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699364148 A.U. after 12 cycles Convg = 0.7018D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002854772 0.001533760 -0.002074512 2 6 0.000621676 0.000808296 0.000650328 3 6 0.002295447 0.000519309 0.002323631 4 6 -0.000786194 -0.001385001 -0.000695434 5 1 0.001005513 -0.000464446 0.000578864 6 1 -0.000597588 -0.001300490 -0.001046632 7 1 -0.000003670 0.001319872 -0.001881591 8 1 -0.000784184 0.000549715 0.001367170 9 6 -0.001919045 -0.002452807 -0.002328388 10 6 -0.005134440 -0.001879521 -0.004608506 11 1 0.000580239 -0.002819183 0.001301586 12 1 -0.001745909 0.000868346 -0.003220075 13 6 0.001450600 -0.002274463 0.001477103 14 1 0.002486130 0.004494971 0.000205060 15 1 -0.002452335 -0.000437973 -0.004983769 16 6 -0.000928164 0.000128920 -0.001197040 17 1 0.002313086 -0.004553823 0.003708208 18 1 -0.001928932 0.004177851 0.004294444 19 6 0.002106141 0.001700745 0.003076050 20 6 0.000663094 0.001608719 0.003370341 21 8 0.000232365 0.000227017 0.000452956 22 8 -0.000198589 -0.000187621 -0.000381271 23 8 -0.000130010 -0.000182197 -0.000388524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005134440 RMS 0.002133280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002641961 RMS 0.001000247 Search for a saddle point. Step number 92 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 Eigenvalues --- 0.00447 0.00526 0.00662 0.01513 0.01519 Eigenvalues --- 0.02099 0.02285 0.02494 0.03152 0.03285 Eigenvalues --- 0.04573 0.04674 0.04746 0.04824 0.04947 Eigenvalues --- 0.04994 0.05232 0.05827 0.05858 0.06956 Eigenvalues --- 0.07769 0.07774 0.08282 0.08301 0.09012 Eigenvalues --- 0.09222 0.09406 0.09818 0.11023 0.11269 Eigenvalues --- 0.11675 0.12929 0.14440 0.15204 0.21454 Eigenvalues --- 0.22120 0.23101 0.23452 0.24022 0.25169 Eigenvalues --- 0.25597 0.26341 0.27540 0.27822 0.28904 Eigenvalues --- 0.29927 0.33803 0.35223 0.36229 0.36816 Eigenvalues --- 0.36985 0.37127 0.37390 0.37661 0.37805 Eigenvalues --- 0.37843 0.38057 0.38090 0.38309 0.38529 Eigenvalues --- 0.59555 1.04187 1.059141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00469 -0.00277 0.00018 0.00086 0.00368 R6 R7 R8 R9 R10 1 -0.00073 0.00223 0.00318 -0.00208 -0.00070 R11 R12 R13 R14 R15 1 0.00961 -0.00134 0.00052 0.00100 -0.00004 R16 R17 R18 R19 R20 1 -0.00082 -0.00069 -0.00028 -0.00290 -0.00035 R21 R22 R23 R24 R25 1 0.00023 0.00051 0.00001 -0.00051 0.00012 A1 A2 A3 A4 A5 1 -0.01174 -0.02182 0.03030 -0.00710 0.00598 A6 A7 A8 A9 A10 1 0.00544 -0.03269 0.00940 0.00774 0.00499 A11 A12 A13 A14 A15 1 0.00825 0.00004 0.02930 0.00281 -0.03921 A16 A17 A18 A19 A20 1 0.00023 -0.00607 0.01153 -0.00339 0.01635 A21 A22 A23 A24 A25 1 -0.01567 0.03602 -0.03342 0.00269 -0.00469 A26 A27 A28 A29 A30 1 -0.00400 -0.00116 0.00293 -0.00088 0.00070 A31 A32 A33 A34 A35 1 0.00139 0.00887 -0.01839 0.00348 -0.00399 A36 A37 A38 A39 A40 1 0.00797 -0.00576 0.00652 -0.00521 0.00848 A41 A42 A43 A44 A45 1 -0.00127 -0.00412 -0.00017 0.00042 -0.00026 A46 A47 A48 A49 D1 1 0.00073 -0.00061 -0.00012 -0.00024 -0.11802 D2 D3 D4 D5 D6 1 -0.10761 -0.11774 -0.14793 -0.13752 -0.14765 D7 D8 D9 D10 D11 1 -0.13513 -0.12472 -0.13485 0.17375 0.22654 D12 D13 D14 D15 D16 1 0.23066 0.21270 0.26548 0.26960 0.20655 D17 D18 D19 D20 D21 1 0.25934 0.26346 -0.00341 0.04085 -0.00985 D22 D23 D24 D25 D26 1 0.03441 0.00143 0.04569 -0.03388 -0.04552 D27 D28 D29 D30 D31 1 -0.04064 -0.06426 -0.07590 -0.07101 -0.05021 D32 D33 D34 D35 D36 1 -0.06184 -0.05696 -0.13043 -0.17103 -0.17670 D37 D38 D39 D40 D41 1 -0.11019 -0.15079 -0.15645 -0.12229 -0.16289 D42 D43 D44 D45 D46 1 -0.16855 0.00926 0.03123 -0.01486 0.00711 D47 D48 D49 D50 D51 1 -0.02507 -0.00310 -0.03990 -0.02959 -0.02706 D52 D53 D54 D55 D56 1 -0.05477 -0.04447 -0.04193 -0.05750 -0.04719 D57 D58 D59 D60 D61 1 -0.04465 0.03939 0.02338 0.00401 -0.01200 D62 D63 D64 D65 D66 1 -0.03102 -0.03115 0.01082 0.01069 -0.01265 D67 D68 D69 D70 D71 1 -0.01364 0.00876 0.00777 0.07595 0.08645 D72 D73 D74 D75 D76 1 0.08552 0.08598 0.09647 0.09555 0.07924 D77 D78 D79 D80 D81 1 0.08974 0.08881 -0.00165 -0.00078 -0.00511 D82 1 -0.00500 RFO step: Lambda0=4.922722007D-03 Lambda=-9.25257039D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.088 Iteration 1 RMS(Cart)= 0.02315286 RMS(Int)= 0.00047460 Iteration 2 RMS(Cart)= 0.00053772 RMS(Int)= 0.00007545 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95042 0.00216 0.00000 0.00158 0.00160 2.95202 R2 2.97869 -0.00111 0.00000 -0.00216 -0.00212 2.97657 R3 2.04427 -0.00010 0.00000 0.00006 0.00006 2.04433 R4 2.04634 -0.00016 0.00000 0.00024 0.00024 2.04658 R5 2.82661 0.00015 0.00000 0.00050 0.00050 2.82710 R6 2.03921 0.00000 0.00000 -0.00017 -0.00017 2.03904 R7 2.96521 0.00037 0.00000 -0.00006 -0.00008 2.96513 R8 2.96723 0.00149 0.00000 0.00011 0.00011 2.96735 R9 2.82015 0.00005 0.00000 -0.00072 -0.00072 2.81942 R10 2.03947 0.00004 0.00000 -0.00016 -0.00016 2.03930 R11 2.95686 0.00060 0.00000 0.00222 0.00222 2.95908 R12 2.04563 0.00002 0.00000 -0.00044 -0.00044 2.04518 R13 2.04688 -0.00039 0.00000 0.00015 0.00015 2.04703 R14 2.49100 0.00019 0.00000 0.00008 0.00006 2.49106 R15 2.80425 -0.00002 0.00000 -0.00004 -0.00004 2.80421 R16 2.80430 -0.00008 0.00000 -0.00027 -0.00027 2.80403 R17 2.04599 -0.00001 0.00000 -0.00020 -0.00020 2.04580 R18 2.04511 0.00001 0.00000 0.00000 0.00000 2.04511 R19 2.90220 0.00076 0.00000 0.00090 0.00088 2.90308 R20 2.04323 0.00003 0.00000 -0.00006 -0.00006 2.04317 R21 2.04800 -0.00067 0.00000 0.00004 0.00004 2.04804 R22 2.64130 -0.00003 0.00000 0.00021 0.00022 2.64152 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64209 0.00001 0.00000 -0.00009 -0.00008 2.64201 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87595 0.00031 0.00000 -0.00224 -0.00268 1.87326 A2 1.94404 -0.00016 0.00000 -0.00788 -0.00778 1.93626 A3 1.89594 0.00038 0.00000 0.00964 0.00977 1.90571 A4 1.93835 -0.00044 0.00000 -0.00277 -0.00269 1.93566 A5 1.91979 0.00001 0.00000 0.00218 0.00229 1.92208 A6 1.88951 -0.00008 0.00000 0.00143 0.00139 1.89090 A7 1.79031 0.00023 0.00000 -0.00811 -0.00819 1.78212 A8 1.99057 -0.00014 0.00000 0.00149 0.00161 1.99219 A9 1.77926 0.00099 0.00000 0.00458 0.00447 1.78372 A10 1.95344 0.00022 0.00000 0.00230 0.00230 1.95574 A11 1.96459 -0.00093 0.00000 0.00007 0.00015 1.96473 A12 1.97169 -0.00029 0.00000 -0.00078 -0.00079 1.97090 A13 1.81712 0.00041 0.00000 0.01127 0.01116 1.82828 A14 1.93256 0.00004 0.00000 0.00154 0.00164 1.93420 A15 1.94832 0.00021 0.00000 -0.01397 -0.01406 1.93426 A16 2.00717 -0.00006 0.00000 -0.00114 -0.00117 2.00600 A17 1.79598 -0.00077 0.00000 -0.00148 -0.00136 1.79461 A18 1.95508 0.00015 0.00000 0.00338 0.00335 1.95843 A19 1.94527 0.00001 0.00000 -0.00155 -0.00205 1.94322 A20 1.90627 0.00012 0.00000 0.00557 0.00565 1.91193 A21 1.94165 -0.00043 0.00000 -0.00527 -0.00521 1.93644 A22 1.87220 0.00047 0.00000 0.01257 0.01269 1.88490 A23 1.91661 0.00005 0.00000 -0.01112 -0.01103 1.90558 A24 1.87930 -0.00020 0.00000 0.00069 0.00068 1.87998 A25 2.05414 -0.00009 0.00000 -0.00222 -0.00231 2.05183 A26 2.28992 0.00041 0.00000 0.00124 0.00129 2.29121 A27 1.90511 -0.00006 0.00000 -0.00021 -0.00019 1.90491 A28 1.99490 0.00038 0.00000 0.00222 0.00213 1.99703 A29 2.36697 -0.00027 0.00000 -0.00062 -0.00059 2.36638 A30 1.90966 0.00003 0.00000 0.00024 0.00023 1.90989 A31 1.85831 0.00002 0.00000 0.00143 0.00144 1.85975 A32 1.98309 -0.00031 0.00000 0.00078 0.00085 1.98394 A33 1.86967 0.00051 0.00000 -0.00368 -0.00383 1.86585 A34 1.88145 0.00010 0.00000 0.00124 0.00121 1.88267 A35 1.90468 0.00013 0.00000 -0.00057 -0.00049 1.90420 A36 1.96290 -0.00042 0.00000 0.00082 0.00082 1.96372 A37 1.89818 0.00005 0.00000 -0.00033 -0.00036 1.89782 A38 1.99345 -0.00022 0.00000 0.00020 0.00023 1.99368 A39 1.83904 0.00025 0.00000 -0.00068 -0.00069 1.83835 A40 1.97363 0.00002 0.00000 0.00057 0.00062 1.97424 A41 1.87839 0.00008 0.00000 0.00123 0.00119 1.87958 A42 1.87271 -0.00015 0.00000 -0.00100 -0.00101 1.87171 A43 1.83861 -0.00002 0.00000 -0.00013 -0.00013 1.83847 A44 2.30051 0.00003 0.00000 0.00019 0.00019 2.30070 A45 2.14402 -0.00002 0.00000 -0.00006 -0.00006 2.14396 A46 1.84097 0.00000 0.00000 0.00007 0.00006 1.84103 A47 2.29833 0.00004 0.00000 -0.00003 -0.00003 2.29830 A48 2.14381 -0.00003 0.00000 -0.00003 -0.00003 2.14379 A49 1.93010 0.00006 0.00000 0.00000 0.00000 1.93011 D1 -1.06677 0.00037 0.00000 -0.03471 -0.03470 -1.10147 D2 3.10052 0.00003 0.00000 -0.03297 -0.03297 3.06755 D3 0.96970 -0.00020 0.00000 -0.03583 -0.03583 0.93387 D4 1.06020 -0.00007 0.00000 -0.04445 -0.04446 1.01574 D5 -1.05569 -0.00042 0.00000 -0.04271 -0.04274 -1.09843 D6 3.09667 -0.00064 0.00000 -0.04557 -0.04559 3.05108 D7 3.13980 -0.00002 0.00000 -0.04131 -0.04128 3.09852 D8 1.02391 -0.00036 0.00000 -0.03958 -0.03956 0.98435 D9 -1.10692 -0.00059 0.00000 -0.04244 -0.04241 -1.14933 D10 0.16558 -0.00011 0.00000 0.05268 0.05266 0.21824 D11 2.23115 0.00055 0.00000 0.07079 0.07075 2.30189 D12 -1.97992 0.00012 0.00000 0.07195 0.07197 -1.90795 D13 -1.96493 0.00016 0.00000 0.06557 0.06559 -1.89934 D14 0.10063 0.00082 0.00000 0.08367 0.08368 0.18431 D15 2.17275 0.00039 0.00000 0.08484 0.08490 2.25765 D16 2.22683 0.00053 0.00000 0.06413 0.06409 2.29091 D17 -1.99079 0.00119 0.00000 0.08224 0.08217 -1.90862 D18 0.08132 0.00077 0.00000 0.08340 0.08340 0.16472 D19 1.01426 -0.00042 0.00000 -0.00275 -0.00290 1.01136 D20 -1.81640 -0.00159 0.00000 0.00267 0.00257 -1.81383 D21 -3.12778 -0.00033 0.00000 -0.00480 -0.00485 -3.13263 D22 0.32475 -0.00150 0.00000 0.00063 0.00062 0.32537 D23 -0.88472 -0.00132 0.00000 -0.00385 -0.00386 -0.88858 D24 2.56781 -0.00249 0.00000 0.00158 0.00161 2.56942 D25 -1.44785 0.00198 0.00000 -0.00175 -0.00161 -1.44946 D26 2.61263 0.00208 0.00000 -0.00240 -0.00231 2.61032 D27 0.56186 0.00222 0.00000 -0.00083 -0.00076 0.56110 D28 0.45810 0.00240 0.00000 -0.00866 -0.00864 0.44946 D29 -1.76460 0.00251 0.00000 -0.00930 -0.00934 -1.77394 D30 2.46781 0.00264 0.00000 -0.00774 -0.00778 2.46003 D31 2.69160 0.00166 0.00000 -0.00608 -0.00601 2.68558 D32 0.46889 0.00177 0.00000 -0.00672 -0.00672 0.46218 D33 -1.58188 0.00190 0.00000 -0.00516 -0.00516 -1.58704 D34 0.86623 -0.00049 0.00000 -0.04186 -0.04189 0.82434 D35 -1.21965 -0.00093 0.00000 -0.05564 -0.05567 -1.27532 D36 3.02600 -0.00098 0.00000 -0.05761 -0.05765 2.96834 D37 3.03277 -0.00028 0.00000 -0.03530 -0.03529 2.99748 D38 0.94688 -0.00072 0.00000 -0.04908 -0.04907 0.89781 D39 -1.09065 -0.00078 0.00000 -0.05106 -0.05106 -1.14171 D40 -1.05933 0.00010 0.00000 -0.04016 -0.04013 -1.09946 D41 3.13797 -0.00034 0.00000 -0.05395 -0.05391 3.08406 D42 1.10043 -0.00039 0.00000 -0.05592 -0.05589 1.04454 D43 -1.06789 0.00054 0.00000 0.00521 0.00536 -1.06253 D44 1.88791 0.00163 0.00000 0.01988 0.01999 1.90790 D45 3.09772 0.00024 0.00000 -0.00393 -0.00386 3.09386 D46 -0.22966 0.00133 0.00000 0.01075 0.01077 -0.21890 D47 0.96690 0.00063 0.00000 -0.00644 -0.00640 0.96050 D48 -2.36048 0.00172 0.00000 0.00823 0.00823 -2.35226 D49 2.67157 0.00142 0.00000 -0.00085 -0.00094 2.67063 D50 -1.54329 0.00138 0.00000 0.00206 0.00199 -1.54129 D51 0.63546 0.00100 0.00000 0.00090 0.00077 0.63623 D52 0.73257 0.00125 0.00000 -0.00745 -0.00744 0.72513 D53 2.80090 0.00121 0.00000 -0.00454 -0.00451 2.79639 D54 -1.30354 0.00084 0.00000 -0.00570 -0.00574 -1.30927 D55 -1.43303 0.00175 0.00000 -0.00697 -0.00699 -1.44002 D56 0.63529 0.00171 0.00000 -0.00406 -0.00405 0.63124 D57 2.81404 0.00133 0.00000 -0.00523 -0.00528 2.80877 D58 0.10079 -0.00036 0.00000 0.01073 0.01075 0.11153 D59 -2.90338 -0.00113 0.00000 0.00004 0.00007 -2.90331 D60 2.99622 0.00065 0.00000 0.00678 0.00677 3.00299 D61 -0.00795 -0.00011 0.00000 -0.00391 -0.00391 -0.01185 D62 2.87090 0.00112 0.00000 -0.00236 -0.00242 2.86848 D63 -0.25795 0.00099 0.00000 -0.00287 -0.00291 -0.26086 D64 0.02017 0.00003 0.00000 0.00302 0.00303 0.02319 D65 -3.10868 -0.00009 0.00000 0.00252 0.00254 -3.10615 D66 -2.96933 -0.00093 0.00000 -0.01097 -0.01092 -2.98025 D67 0.16124 -0.00097 0.00000 -0.01097 -0.01093 0.15031 D68 -0.00721 0.00015 0.00000 0.00336 0.00334 -0.00387 D69 3.12336 0.00011 0.00000 0.00336 0.00334 3.12670 D70 0.55522 -0.00187 0.00000 0.01222 0.01218 0.56739 D71 2.78916 -0.00211 0.00000 0.01266 0.01266 2.80182 D72 -1.42882 -0.00223 0.00000 0.01255 0.01256 -1.41626 D73 -1.45006 -0.00223 0.00000 0.01278 0.01274 -1.43732 D74 0.78389 -0.00247 0.00000 0.01321 0.01322 0.79711 D75 2.84910 -0.00259 0.00000 0.01311 0.01312 2.86222 D76 2.74615 -0.00218 0.00000 0.01109 0.01102 2.75718 D77 -1.30309 -0.00242 0.00000 0.01152 0.01150 -1.29158 D78 0.76212 -0.00254 0.00000 0.01142 0.01141 0.77352 D79 0.02045 -0.00013 0.00000 -0.00137 -0.00135 0.01910 D80 -3.11136 -0.00009 0.00000 -0.00137 -0.00135 -3.11271 D81 -0.02495 0.00006 0.00000 -0.00083 -0.00084 -0.02580 D82 3.10531 0.00017 0.00000 -0.00038 -0.00041 3.10490 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.117741 0.001800 NO RMS Displacement 0.023165 0.001200 NO Predicted change in Energy=-1.786602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035729 -0.160678 0.138089 2 6 0 0.048497 0.056370 1.682782 3 6 0 2.489470 0.074120 0.699284 4 6 0 1.413613 0.043142 -0.444073 5 1 0 -0.409316 -1.149138 -0.093641 6 1 0 -0.714167 0.568441 -0.287354 7 1 0 1.655400 -0.776138 -1.108613 8 1 0 1.475689 0.960901 -1.016152 9 6 0 0.959293 -1.052346 2.106255 10 6 0 2.159615 -1.096727 1.563172 11 1 0 3.486997 0.069086 0.287598 12 1 0 -0.904381 0.012960 2.187173 13 6 0 2.250142 1.290365 1.656074 14 1 0 2.655785 1.009327 2.619645 15 1 0 2.747303 2.197591 1.338298 16 6 0 0.729304 1.466512 1.782844 17 1 0 0.439342 2.038455 2.653356 18 1 0 0.387184 2.012342 0.911300 19 6 0 2.779322 -2.415670 1.842619 20 6 0 0.680196 -2.346603 2.776351 21 8 0 1.832768 -3.116916 2.595094 22 8 0 3.829545 -2.878777 1.535079 23 8 0 -0.277988 -2.746866 3.354377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562140 0.000000 3 C 2.597441 2.631718 0.000000 4 C 1.575134 2.527297 1.570253 0.000000 5 H 1.081813 2.195113 3.244696 2.206219 0.000000 6 H 1.083002 2.173778 3.388378 2.197259 1.755146 7 H 2.189286 3.326725 2.164972 1.082264 2.330740 8 H 2.207849 3.184227 2.181021 1.083241 2.975993 9 C 2.378827 1.496038 2.364304 2.812591 2.592681 10 C 2.779673 2.408476 1.491975 2.425871 3.057316 11 H 3.533375 3.710793 1.079152 2.198848 4.100081 12 H 2.232365 1.079014 3.706182 3.506774 2.607235 13 C 3.104031 2.524025 1.565879 2.581853 4.010660 14 H 3.843342 2.929811 2.142442 3.444252 4.627713 15 H 3.840208 3.462233 2.232475 3.097939 4.818224 16 C 2.436851 1.569080 2.492196 2.730095 3.414568 17 H 3.374677 2.241303 3.446743 3.811108 4.292664 18 H 2.344936 2.129724 2.867275 2.601603 3.411638 19 C 3.989352 3.686996 2.755047 3.624897 3.939622 20 C 3.500178 2.714629 3.667094 4.076752 3.295119 21 O 4.274050 3.753089 3.769359 4.404338 4.016016 22 O 4.927473 4.788865 3.348724 4.276842 4.859251 23 O 4.134195 3.280084 4.760915 5.007382 3.802474 6 7 8 9 10 6 H 0.000000 7 H 2.845560 0.000000 8 H 2.341078 1.748757 0.000000 9 C 3.340177 3.300944 3.750900 0.000000 10 C 3.802086 2.737781 3.369644 1.318212 0.000000 11 H 4.269626 2.453274 2.557431 3.309745 2.179025 12 H 2.543231 4.247042 4.101783 2.148187 3.317959 13 C 3.617349 3.502520 2.801627 2.712425 2.390614 14 H 4.472315 4.253065 3.822825 2.718851 2.407858 15 H 4.156760 4.002835 2.947853 3.787985 3.353874 16 C 2.678780 3.774607 2.940597 2.549928 2.943507 17 H 3.484150 4.853158 3.962377 3.181623 3.738610 18 H 2.175912 3.669338 2.450600 3.338793 3.637686 19 C 5.064205 3.558236 4.612295 2.289250 1.483826 20 C 4.452866 4.302363 5.094651 1.483922 2.285317 21 O 5.327030 4.384991 5.458681 2.294422 2.291912 22 O 5.987478 4.017102 5.176152 3.449701 2.442367 23 O 4.944059 5.247861 5.993701 2.441326 3.445763 11 12 13 14 15 11 H 0.000000 12 H 4.784949 0.000000 13 C 2.212252 3.444539 0.000000 14 H 2.648284 3.722172 1.082589 0.000000 15 H 2.486292 4.339124 1.082224 1.749914 0.000000 16 C 3.434156 2.223786 1.536244 2.149554 2.191898 17 H 4.331677 2.474985 2.198455 2.443944 2.661088 18 H 3.711346 2.700652 2.132264 3.011816 2.405579 19 C 3.015445 4.425679 3.748270 3.514205 4.640856 20 C 4.461791 2.902680 4.116708 3.897406 5.195250 21 O 4.267508 4.177859 4.525494 4.207593 5.537138 22 O 3.219231 5.585465 4.459922 4.203730 5.194178 23 O 5.613362 3.061270 5.057164 4.822431 6.137151 16 17 18 19 20 16 C 0.000000 17 H 1.081198 0.000000 18 H 1.083774 1.743033 0.000000 19 C 4.390613 5.096277 5.118298 0.000000 20 C 3.940725 4.393390 4.750228 2.298469 0.000000 21 O 4.783847 5.340682 5.588753 1.397830 1.398091 22 O 5.343633 6.076446 6.013484 1.188283 3.426713 23 O 4.608352 4.889304 5.390838 3.426697 1.188462 21 22 23 21 O 0.000000 22 O 2.273205 0.000000 23 O 2.273486 4.494338 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 -1.543517 0.773367 1.381002 2 6 0 -1.113412 1.290918 -0.028762 3 6 0 -1.068104 -1.340308 -0.051850 4 6 0 -1.689873 -0.791803 1.281656 5 1 0 -0.814140 1.045963 2.132014 6 1 0 -2.492748 1.220106 1.649848 7 1 0 -1.170321 -1.257287 2.109113 8 1 0 -2.730393 -1.087820 1.337358 9 6 0 0.219511 0.636286 -0.210149 10 6 0 0.266115 -0.679675 -0.148864 11 1 0 -1.042387 -2.419146 -0.047799 12 1 0 -1.050696 2.365463 -0.104195 13 6 0 -1.829105 -0.771044 -1.296356 14 1 0 -1.120943 -0.765919 -2.115183 15 1 0 -2.679583 -1.369167 -1.596599 16 6 0 -2.217738 0.676369 -0.958711 17 1 0 -2.442210 1.270698 -1.833568 18 1 0 -3.116195 0.643524 -0.353515 19 6 0 1.677770 -1.118054 -0.019273 20 6 0 1.597637 1.177249 -0.109393 21 8 0 2.431718 0.059013 -0.017107 22 8 0 2.166622 -2.196616 0.079439 23 8 0 2.009650 2.291821 -0.088991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865141 0.8017828 0.6127860 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1627032742 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699545835 A.U. after 12 cycles Convg = 0.7947D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826912 0.001097530 -0.001840800 2 6 0.000773409 0.000671195 0.000590696 3 6 0.002045183 0.000695139 0.002283738 4 6 -0.000642030 -0.000904696 -0.000693742 5 1 0.000459582 -0.000097919 0.000108726 6 1 -0.000209487 -0.000768640 -0.000603305 7 1 -0.000000742 0.000885660 -0.001126938 8 1 -0.000658477 0.000042387 0.000675893 9 6 -0.001839566 -0.002390698 -0.002472667 10 6 -0.004811345 -0.001911214 -0.004536381 11 1 0.000572112 -0.002489189 0.001326268 12 1 -0.001724859 0.000571673 -0.003214785 13 6 0.001233901 -0.002522945 0.001612753 14 1 0.002566557 0.004569738 0.000242190 15 1 -0.002450677 -0.000426359 -0.005073642 16 6 -0.001093757 0.000173905 -0.001343908 17 1 0.002297844 -0.004611701 0.003831211 18 1 -0.001934828 0.004297926 0.004210666 19 6 0.002011554 0.001632720 0.002963201 20 6 0.000674196 0.001626186 0.003372548 21 8 0.000230345 0.000222120 0.000440026 22 8 -0.000191758 -0.000180504 -0.000364877 23 8 -0.000134067 -0.000182314 -0.000386870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073642 RMS 0.002081953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002638640 RMS 0.000979797 Search for a saddle point. Step number 93 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 Eigenvalues --- 0.00446 0.00542 0.00650 0.01512 0.01519 Eigenvalues --- 0.02095 0.02283 0.02494 0.03153 0.03286 Eigenvalues --- 0.04572 0.04674 0.04748 0.04829 0.04946 Eigenvalues --- 0.04993 0.05228 0.05829 0.05859 0.06956 Eigenvalues --- 0.07768 0.07774 0.08282 0.08301 0.09010 Eigenvalues --- 0.09216 0.09405 0.09818 0.11028 0.11268 Eigenvalues --- 0.11677 0.12949 0.14450 0.15216 0.21456 Eigenvalues --- 0.22113 0.23101 0.23424 0.24013 0.25101 Eigenvalues --- 0.25595 0.26325 0.27516 0.27792 0.28837 Eigenvalues --- 0.29920 0.33792 0.35213 0.36235 0.36816 Eigenvalues --- 0.36986 0.37127 0.37391 0.37659 0.37804 Eigenvalues --- 0.37842 0.38056 0.38090 0.38309 0.38529 Eigenvalues --- 0.59518 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00484 -0.00287 0.00019 0.00087 0.00336 R6 R7 R8 R9 R10 1 -0.00071 0.00175 0.00255 -0.00231 -0.00067 R11 R12 R13 R14 R15 1 0.00906 -0.00138 0.00054 0.00069 -0.00006 R16 R17 R18 R19 R20 1 -0.00086 -0.00068 -0.00024 -0.00216 -0.00033 R21 R22 R23 R24 R25 1 0.00024 0.00062 0.00001 -0.00044 0.00011 A1 A2 A3 A4 A5 1 -0.01414 -0.02180 0.03146 -0.00677 0.00690 A6 A7 A8 A9 A10 1 0.00506 -0.03274 0.00961 0.00806 0.00533 A11 A12 A13 A14 A15 1 0.00795 -0.00049 0.03000 0.00380 -0.04126 A16 A17 A18 A19 A20 1 -0.00063 -0.00481 0.01126 -0.00716 0.01739 A21 A22 A23 A24 A25 1 -0.01561 0.03790 -0.03353 0.00277 -0.00569 A26 A27 A28 A29 A30 1 -0.00266 -0.00105 0.00293 -0.00079 0.00075 A31 A32 A33 A34 A35 1 0.00204 0.00825 -0.01833 0.00344 -0.00298 A36 A37 A38 A39 A40 1 0.00703 -0.00571 0.00602 -0.00484 0.00810 A41 A42 A43 A44 A45 1 -0.00071 -0.00409 -0.00028 0.00049 -0.00022 A46 A47 A48 A49 D1 1 0.00059 -0.00052 -0.00006 -0.00020 -0.11817 D2 D3 D4 D5 D6 1 -0.10826 -0.11821 -0.14852 -0.13861 -0.14856 D7 D8 D9 D10 D11 1 -0.13571 -0.12580 -0.13575 0.17465 0.22856 D12 D13 D14 D15 D16 1 0.23335 0.21444 0.26834 0.27314 0.20798 D17 D18 D19 D20 D21 1 0.26188 0.26668 -0.00509 0.03641 -0.01110 D22 D23 D24 D25 D26 1 0.03040 -0.00047 0.04103 -0.02887 -0.03965 D27 D28 D29 D30 D31 1 -0.03476 -0.05926 -0.07004 -0.06515 -0.04543 D32 D33 D34 D35 D36 1 -0.05622 -0.05133 -0.13244 -0.17388 -0.18006 D37 D38 D39 D40 D41 1 -0.11173 -0.15317 -0.15935 -0.12463 -0.16607 D42 D43 D44 D45 D46 1 -0.17225 0.01131 0.03629 -0.01441 0.01058 D47 D48 D49 D50 D51 1 -0.02467 0.00032 -0.03435 -0.02397 -0.02304 D52 D53 D54 D55 D56 1 -0.04990 -0.03952 -0.03859 -0.05223 -0.04185 D57 D58 D59 D60 D61 1 -0.04092 0.03900 0.02072 0.00612 -0.01217 D62 D63 D64 D65 D66 1 -0.02868 -0.02886 0.01081 0.01063 -0.01525 D67 D68 D69 D70 D71 1 -0.01614 0.00903 0.00813 0.07048 0.08006 D72 D73 D74 D75 D76 1 0.07932 0.07914 0.08873 0.08799 0.07237 D77 D78 D79 D80 D81 1 0.08196 0.08122 -0.00192 -0.00113 -0.00493 D82 1 -0.00477 RFO step: Lambda0=5.504222006D-03 Lambda=-8.88384459D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.124 Iteration 1 RMS(Cart)= 0.02295668 RMS(Int)= 0.00048356 Iteration 2 RMS(Cart)= 0.00054761 RMS(Int)= 0.00007550 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95202 0.00196 0.00000 0.00154 0.00157 2.95359 R2 2.97657 -0.00102 0.00000 -0.00265 -0.00260 2.97397 R3 2.04433 -0.00009 0.00000 0.00007 0.00007 2.04440 R4 2.04658 -0.00015 0.00000 0.00024 0.00024 2.04681 R5 2.82710 0.00012 0.00000 0.00007 0.00007 2.82717 R6 2.03904 0.00000 0.00000 -0.00014 -0.00014 2.03890 R7 2.96513 0.00034 0.00000 -0.00044 -0.00046 2.96467 R8 2.96735 0.00135 0.00000 -0.00040 -0.00040 2.96695 R9 2.81942 0.00004 0.00000 -0.00079 -0.00081 2.81862 R10 2.03930 0.00003 0.00000 -0.00013 -0.00013 2.03917 R11 2.95908 0.00053 0.00000 0.00164 0.00164 2.96072 R12 2.04518 0.00002 0.00000 -0.00046 -0.00046 2.04472 R13 2.04703 -0.00036 0.00000 0.00016 0.00016 2.04719 R14 2.49106 0.00017 0.00000 -0.00009 -0.00011 2.49095 R15 2.80421 -0.00002 0.00000 -0.00006 -0.00007 2.80414 R16 2.80403 -0.00007 0.00000 -0.00027 -0.00027 2.80376 R17 2.04580 -0.00001 0.00000 -0.00018 -0.00018 2.04562 R18 2.04511 0.00001 0.00000 0.00005 0.00005 2.04515 R19 2.90308 0.00071 0.00000 0.00172 0.00170 2.90478 R20 2.04317 0.00003 0.00000 -0.00003 -0.00003 2.04314 R21 2.04804 -0.00061 0.00000 0.00006 0.00006 2.04810 R22 2.64152 -0.00003 0.00000 0.00024 0.00025 2.64176 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64201 0.00002 0.00000 -0.00004 -0.00004 2.64197 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87326 0.00032 0.00000 -0.00241 -0.00284 1.87043 A2 1.93626 -0.00013 0.00000 -0.00807 -0.00798 1.92828 A3 1.90571 0.00031 0.00000 0.00977 0.00991 1.91561 A4 1.93566 -0.00040 0.00000 -0.00272 -0.00264 1.93302 A5 1.92208 -0.00001 0.00000 0.00243 0.00253 1.92462 A6 1.89090 -0.00008 0.00000 0.00123 0.00119 1.89209 A7 1.78212 0.00027 0.00000 -0.00717 -0.00725 1.77487 A8 1.99219 -0.00015 0.00000 0.00090 0.00102 1.99321 A9 1.78372 0.00091 0.00000 0.00541 0.00529 1.78901 A10 1.95574 0.00020 0.00000 0.00265 0.00263 1.95837 A11 1.96473 -0.00087 0.00000 -0.00091 -0.00082 1.96391 A12 1.97090 -0.00027 0.00000 -0.00121 -0.00123 1.96967 A13 1.82828 0.00035 0.00000 0.01217 0.01206 1.84034 A14 1.93420 0.00004 0.00000 0.00210 0.00220 1.93640 A15 1.93426 0.00023 0.00000 -0.01512 -0.01522 1.91904 A16 2.00600 -0.00007 0.00000 -0.00189 -0.00194 2.00406 A17 1.79461 -0.00069 0.00000 -0.00087 -0.00073 1.79388 A18 1.95843 0.00011 0.00000 0.00315 0.00312 1.96155 A19 1.94322 0.00001 0.00000 -0.00288 -0.00339 1.93983 A20 1.91193 0.00008 0.00000 0.00596 0.00606 1.91799 A21 1.93644 -0.00037 0.00000 -0.00533 -0.00530 1.93114 A22 1.88490 0.00039 0.00000 0.01344 0.01358 1.89848 A23 1.90558 0.00008 0.00000 -0.01127 -0.01119 1.89439 A24 1.87998 -0.00018 0.00000 0.00068 0.00068 1.88066 A25 2.05183 -0.00007 0.00000 -0.00282 -0.00289 2.04893 A26 2.29121 0.00041 0.00000 0.00267 0.00271 2.29392 A27 1.90491 -0.00006 0.00000 -0.00010 -0.00008 1.90484 A28 1.99703 0.00035 0.00000 0.00267 0.00256 1.99959 A29 2.36638 -0.00026 0.00000 -0.00073 -0.00074 2.36564 A30 1.90989 0.00003 0.00000 0.00023 0.00021 1.91010 A31 1.85975 0.00003 0.00000 0.00213 0.00214 1.86188 A32 1.98394 -0.00032 0.00000 -0.00030 -0.00024 1.98370 A33 1.86585 0.00053 0.00000 -0.00285 -0.00298 1.86287 A34 1.88267 0.00009 0.00000 0.00130 0.00128 1.88395 A35 1.90420 0.00013 0.00000 0.00009 0.00018 1.90438 A36 1.96372 -0.00043 0.00000 -0.00023 -0.00024 1.96348 A37 1.89782 0.00006 0.00000 0.00028 0.00027 1.89810 A38 1.99368 -0.00022 0.00000 -0.00074 -0.00072 1.99296 A39 1.83835 0.00025 0.00000 -0.00014 -0.00016 1.83819 A40 1.97424 -0.00001 0.00000 -0.00043 -0.00039 1.97385 A41 1.87958 0.00009 0.00000 0.00201 0.00197 1.88154 A42 1.87171 -0.00013 0.00000 -0.00079 -0.00079 1.87091 A43 1.83847 -0.00002 0.00000 -0.00018 -0.00017 1.83830 A44 2.30070 0.00003 0.00000 0.00023 0.00022 2.30092 A45 2.14396 -0.00001 0.00000 -0.00005 -0.00005 2.14391 A46 1.84103 0.00000 0.00000 -0.00004 -0.00005 1.84098 A47 2.29830 0.00003 0.00000 0.00007 0.00007 2.29838 A48 2.14379 -0.00003 0.00000 -0.00003 -0.00002 2.14377 A49 1.93011 0.00005 0.00000 0.00005 0.00004 1.93015 D1 -1.10147 0.00050 0.00000 -0.03373 -0.03373 -1.13519 D2 3.06755 0.00016 0.00000 -0.03273 -0.03273 3.03482 D3 0.93387 -0.00003 0.00000 -0.03533 -0.03533 0.89854 D4 1.01574 0.00013 0.00000 -0.04342 -0.04344 0.97230 D5 -1.09843 -0.00021 0.00000 -0.04242 -0.04244 -1.14087 D6 3.05108 -0.00040 0.00000 -0.04502 -0.04504 3.00604 D7 3.09852 0.00015 0.00000 -0.04065 -0.04063 3.05788 D8 0.98435 -0.00018 0.00000 -0.03965 -0.03963 0.94472 D9 -1.14933 -0.00038 0.00000 -0.04226 -0.04223 -1.19156 D10 0.21824 -0.00033 0.00000 0.05194 0.05191 0.27016 D11 2.30189 0.00022 0.00000 0.07072 0.07067 2.37257 D12 -1.90795 -0.00018 0.00000 0.07205 0.07206 -1.83588 D13 -1.89934 -0.00013 0.00000 0.06499 0.06501 -1.83433 D14 0.18431 0.00042 0.00000 0.08377 0.08377 0.26808 D15 2.25765 0.00002 0.00000 0.08510 0.08516 2.34281 D16 2.29091 0.00022 0.00000 0.06362 0.06357 2.35449 D17 -1.90862 0.00078 0.00000 0.08239 0.08233 -1.82629 D18 0.16472 0.00038 0.00000 0.08373 0.08372 0.24845 D19 1.01136 -0.00039 0.00000 -0.00389 -0.00404 1.00732 D20 -1.81383 -0.00159 0.00000 -0.00265 -0.00275 -1.81657 D21 -3.13263 -0.00030 0.00000 -0.00588 -0.00594 -3.13858 D22 0.32537 -0.00151 0.00000 -0.00464 -0.00465 0.32072 D23 -0.88858 -0.00125 0.00000 -0.00606 -0.00608 -0.89466 D24 2.56942 -0.00245 0.00000 -0.00482 -0.00479 2.56464 D25 -1.44946 0.00192 0.00000 0.00296 0.00310 -1.44636 D26 2.61032 0.00206 0.00000 0.00387 0.00395 2.61427 D27 0.56110 0.00218 0.00000 0.00533 0.00541 0.56651 D28 0.44946 0.00238 0.00000 -0.00281 -0.00279 0.44667 D29 -1.77394 0.00252 0.00000 -0.00190 -0.00194 -1.77589 D30 2.46003 0.00263 0.00000 -0.00044 -0.00048 2.45955 D31 2.68558 0.00166 0.00000 -0.00098 -0.00091 2.68467 D32 0.46218 0.00180 0.00000 -0.00006 -0.00006 0.46211 D33 -1.58704 0.00192 0.00000 0.00140 0.00140 -1.58564 D34 0.82434 -0.00030 0.00000 -0.04254 -0.04257 0.78177 D35 -1.27532 -0.00066 0.00000 -0.05678 -0.05681 -1.33213 D36 2.96834 -0.00070 0.00000 -0.05896 -0.05900 2.90934 D37 2.99748 -0.00013 0.00000 -0.03580 -0.03579 2.96169 D38 0.89781 -0.00049 0.00000 -0.05004 -0.05003 0.84779 D39 -1.14171 -0.00054 0.00000 -0.05222 -0.05222 -1.19393 D40 -1.09946 0.00022 0.00000 -0.04129 -0.04125 -1.14071 D41 3.08406 -0.00014 0.00000 -0.05553 -0.05549 3.02857 D42 1.04454 -0.00018 0.00000 -0.05771 -0.05768 0.98686 D43 -1.06253 0.00050 0.00000 0.00663 0.00679 -1.05574 D44 1.90790 0.00154 0.00000 0.02535 0.02546 1.93336 D45 3.09386 0.00024 0.00000 -0.00352 -0.00345 3.09041 D46 -0.21890 0.00128 0.00000 0.01520 0.01523 -0.20367 D47 0.96050 0.00062 0.00000 -0.00575 -0.00571 0.95479 D48 -2.35226 0.00166 0.00000 0.01297 0.01297 -2.33929 D49 2.67063 0.00145 0.00000 0.00527 0.00518 2.67581 D50 -1.54129 0.00139 0.00000 0.00812 0.00804 -1.53325 D51 0.63623 0.00102 0.00000 0.00550 0.00536 0.64159 D52 0.72513 0.00130 0.00000 -0.00221 -0.00220 0.72293 D53 2.79639 0.00124 0.00000 0.00064 0.00066 2.79705 D54 -1.30927 0.00087 0.00000 -0.00197 -0.00201 -1.31129 D55 -1.44002 0.00176 0.00000 -0.00109 -0.00110 -1.44111 D56 0.63124 0.00171 0.00000 0.00176 0.00177 0.63301 D57 2.80877 0.00134 0.00000 -0.00085 -0.00091 2.80786 D58 0.11153 -0.00039 0.00000 0.01004 0.01006 0.12159 D59 -2.90331 -0.00113 0.00000 -0.00366 -0.00362 -2.90694 D60 3.00299 0.00064 0.00000 0.00968 0.00967 3.01266 D61 -0.01185 -0.00009 0.00000 -0.00402 -0.00402 -0.01587 D62 2.86848 0.00113 0.00000 0.00126 0.00121 2.86968 D63 -0.26086 0.00101 0.00000 0.00056 0.00052 -0.26034 D64 0.02319 0.00002 0.00000 0.00286 0.00287 0.02606 D65 -3.10615 -0.00010 0.00000 0.00216 0.00218 -3.10397 D66 -2.98025 -0.00090 0.00000 -0.01456 -0.01450 -2.99475 D67 0.15031 -0.00093 0.00000 -0.01439 -0.01434 0.13597 D68 -0.00387 0.00013 0.00000 0.00369 0.00368 -0.00019 D69 3.12670 0.00010 0.00000 0.00386 0.00384 3.13053 D70 0.56739 -0.00190 0.00000 0.00626 0.00621 0.57360 D71 2.80182 -0.00216 0.00000 0.00518 0.00518 2.80700 D72 -1.41626 -0.00226 0.00000 0.00526 0.00526 -1.41100 D73 -1.43732 -0.00228 0.00000 0.00521 0.00517 -1.43214 D74 0.79711 -0.00253 0.00000 0.00413 0.00414 0.80125 D75 2.86222 -0.00264 0.00000 0.00421 0.00422 2.86644 D76 2.75718 -0.00221 0.00000 0.00366 0.00360 2.76077 D77 -1.29158 -0.00247 0.00000 0.00258 0.00257 -1.28902 D78 0.77352 -0.00258 0.00000 0.00266 0.00264 0.77617 D79 0.01910 -0.00012 0.00000 -0.00181 -0.00179 0.01731 D80 -3.11271 -0.00009 0.00000 -0.00196 -0.00193 -3.11464 D81 -0.02580 0.00007 0.00000 -0.00045 -0.00046 -0.02626 D82 3.10490 0.00018 0.00000 0.00018 0.00015 3.10505 Item Value Threshold Converged? Maximum Force 0.002639 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.125984 0.001800 NO RMS Displacement 0.022962 0.001200 NO Predicted change in Energy=-2.123818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031605 -0.176464 0.136494 2 6 0 0.048272 0.057407 1.679802 3 6 0 2.489049 0.065252 0.695198 4 6 0 1.410195 0.066957 -0.445459 5 1 0 -0.366337 -1.182815 -0.077064 6 1 0 -0.736110 0.518881 -0.303203 7 1 0 1.655540 -0.709470 -1.158012 8 1 0 1.457721 1.017409 -0.963130 9 6 0 0.955519 -1.052415 2.108090 10 6 0 2.152518 -1.103620 1.558449 11 1 0 3.486227 0.051864 0.283035 12 1 0 -0.905665 0.021321 2.182607 13 6 0 2.255757 1.282530 1.653587 14 1 0 2.656874 0.999642 2.618404 15 1 0 2.757444 2.187455 1.336282 16 6 0 0.734323 1.465074 1.774938 17 1 0 0.444226 2.041550 2.642389 18 1 0 0.395008 2.008662 0.900860 19 6 0 2.772567 -2.420243 1.847167 20 6 0 0.676755 -2.341642 2.787872 21 8 0 1.827622 -3.114801 2.608065 22 8 0 3.821829 -2.886370 1.540908 23 8 0 -0.279846 -2.736409 3.372278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562970 0.000000 3 C 2.593121 2.631900 0.000000 4 C 1.573757 2.524215 1.570041 0.000000 5 H 1.081848 2.190121 3.210498 2.203115 0.000000 6 H 1.083127 2.181861 3.406499 2.197976 1.756029 7 H 2.192327 3.350313 2.174701 1.082019 2.341045 8 H 2.202861 3.145352 2.172624 1.083328 2.992204 9 C 2.372530 1.496072 2.365831 2.824949 2.557187 10 C 2.766218 2.406358 1.491548 2.436583 3.004298 11 H 3.528278 3.710865 1.079083 2.200190 4.061570 12 H 2.233759 1.078940 3.706535 3.503145 2.616664 13 C 3.108418 2.524798 1.566747 2.568771 3.993552 14 H 3.843309 2.928069 2.144754 3.436767 4.600921 15 H 3.847909 3.463340 2.233107 3.079966 4.807731 16 C 2.442497 1.568835 2.490864 2.709557 3.413602 17 H 3.380165 2.240576 3.446536 3.790372 4.295226 18 H 2.353939 2.129407 2.864288 2.571652 3.423668 19 C 3.977980 3.686264 2.754107 3.646691 3.884149 20 C 3.495651 2.716293 3.668356 4.098014 3.261715 21 O 4.266054 3.753753 3.769521 4.429655 3.969376 22 O 4.915783 4.787989 3.347178 4.299276 4.802153 23 O 4.133430 3.282917 4.762651 5.028938 3.784058 6 7 8 9 10 6 H 0.000000 7 H 2.821265 0.000000 8 H 2.344553 1.749063 0.000000 9 C 3.338399 3.357836 3.737482 0.000000 10 C 3.800318 2.789534 3.367471 1.318155 0.000000 11 H 4.288345 2.451053 2.569054 3.309794 2.177293 12 H 2.540780 4.272419 4.058750 2.149992 3.317762 13 C 3.655606 3.497630 2.748520 2.710933 2.390276 14 H 4.503249 4.264394 3.776992 2.714031 2.408649 15 H 4.204398 3.978426 2.888873 3.786737 3.353575 16 C 2.715901 3.765565 2.867181 2.549052 2.942164 17 H 3.519691 4.845456 3.882758 3.181119 3.739690 18 H 2.224554 3.635401 2.363557 3.337928 3.634220 19 C 5.057010 3.633950 4.630771 2.289257 1.483684 20 C 4.442243 4.380869 5.095405 1.483887 2.285182 21 O 5.315246 4.471976 5.474068 2.294336 2.291747 22 O 5.980910 4.088505 5.205641 3.449756 2.442357 23 O 4.930948 5.327075 5.992166 2.441339 3.445630 11 12 13 14 15 11 H 0.000000 12 H 4.785187 0.000000 13 C 2.215176 3.444575 0.000000 14 H 2.653311 3.720042 1.082493 0.000000 15 H 2.490222 4.338982 1.082249 1.750672 0.000000 16 C 3.434518 2.222650 1.537144 2.150411 2.192549 17 H 4.333494 2.472839 2.198975 2.445805 2.660485 18 H 3.710310 2.698916 2.134538 3.013987 2.408871 19 C 3.011169 4.427544 3.743674 3.507678 4.635959 20 C 4.460517 2.907575 4.112720 3.887643 5.191252 21 O 4.264329 4.181762 4.520049 4.197190 5.531358 22 O 3.213736 5.587096 4.454773 4.197524 5.188303 23 O 5.612592 3.067905 5.053221 4.811520 6.133094 16 17 18 19 20 16 C 0.000000 17 H 1.081181 0.000000 18 H 1.083806 1.742535 0.000000 19 C 4.388091 5.095209 5.115025 0.000000 20 C 3.939598 4.391766 4.750299 2.298593 0.000000 21 O 4.781700 5.338813 5.587200 1.397962 1.398070 22 O 5.340649 6.075019 6.009501 1.188284 3.426826 23 O 4.607872 4.887321 5.392498 3.426827 1.188468 21 22 23 21 O 0.000000 22 O 2.273294 0.000000 23 O 2.273461 4.494456 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 -1.530775 0.771855 1.385564 2 6 0 -1.108229 1.294728 -0.025441 3 6 0 -1.071252 -1.336778 -0.052067 4 6 0 -1.723604 -0.785407 1.265300 5 1 0 -0.772318 1.008650 2.119776 6 1 0 -2.458236 1.242618 1.687827 7 1 0 -1.267426 -1.279430 2.113008 8 1 0 -2.776398 -1.040767 1.261382 9 6 0 0.223471 0.637335 -0.206108 10 6 0 0.264314 -0.678507 -0.139582 11 1 0 -1.045206 -2.415536 -0.047441 12 1 0 -1.045742 2.369379 -0.098465 13 6 0 -1.822852 -0.763353 -1.301458 14 1 0 -1.110082 -0.755299 -2.116127 15 1 0 -2.672876 -1.358940 -1.608049 16 6 0 -2.211575 0.683738 -0.958479 17 1 0 -2.434088 1.281363 -1.831568 18 1 0 -3.111114 0.651047 -0.354827 19 6 0 1.674300 -1.123114 -0.014762 20 6 0 1.604043 1.172496 -0.108417 21 8 0 2.433408 0.050790 -0.016054 22 8 0 2.158897 -2.203704 0.082761 23 8 0 2.021000 2.285282 -0.090809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883032 0.8011540 0.6123579 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2324310762 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699747824 A.U. after 12 cycles Convg = 0.9170D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002863729 0.000797990 -0.001836768 2 6 0.000774734 0.000541418 0.000570861 3 6 0.001993566 0.000891264 0.002086934 4 6 -0.000721565 -0.000561709 -0.000620372 5 1 -0.000076222 0.000220635 -0.000429342 6 1 0.000159156 -0.000220637 -0.000208869 7 1 -0.000013488 0.000350337 -0.000424824 8 1 -0.000557517 -0.000478247 -0.000142890 9 6 -0.001718492 -0.002304989 -0.002489987 10 6 -0.004337520 -0.001860219 -0.004253111 11 1 0.000563500 -0.002121067 0.001336362 12 1 -0.001669630 0.000278020 -0.003152662 13 6 0.001016654 -0.002697187 0.001767656 14 1 0.002573622 0.004570644 0.000259363 15 1 -0.002405641 -0.000435324 -0.005069497 16 6 -0.001268269 0.000265555 -0.001303964 17 1 0.002261647 -0.004624456 0.003866448 18 1 -0.001897099 0.004335809 0.004235274 19 6 0.001874881 0.001558753 0.002790337 20 6 0.000674659 0.001629798 0.003319421 21 8 0.000222959 0.000219061 0.000418209 22 8 -0.000181049 -0.000174117 -0.000341388 23 8 -0.000132616 -0.000181329 -0.000377192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005069497 RMS 0.002027327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002659309 RMS 0.000979790 Search for a saddle point. Step number 94 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 92 93 94 Eigenvalues --- 0.00487 0.00563 0.00655 0.01512 0.01519 Eigenvalues --- 0.02094 0.02280 0.02495 0.03153 0.03288 Eigenvalues --- 0.04571 0.04674 0.04750 0.04829 0.04949 Eigenvalues --- 0.04992 0.05232 0.05829 0.05860 0.06956 Eigenvalues --- 0.07766 0.07774 0.08282 0.08301 0.09009 Eigenvalues --- 0.09211 0.09406 0.09820 0.11041 0.11269 Eigenvalues --- 0.11678 0.12958 0.14472 0.15243 0.21473 Eigenvalues --- 0.22110 0.23101 0.23408 0.24001 0.25013 Eigenvalues --- 0.25592 0.26311 0.27498 0.27778 0.28768 Eigenvalues --- 0.29919 0.33785 0.35209 0.36248 0.36818 Eigenvalues --- 0.36986 0.37128 0.37392 0.37659 0.37804 Eigenvalues --- 0.37842 0.38056 0.38090 0.38309 0.38529 Eigenvalues --- 0.59487 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00637 -0.00997 0.00025 0.00065 0.00066 R6 R7 R8 R9 R10 1 -0.00050 -0.00189 -0.00066 -0.00242 -0.00048 R11 R12 R13 R14 R15 1 0.00584 -0.00151 0.00047 -0.00026 -0.00017 R16 R17 R18 R19 R20 1 -0.00088 -0.00061 0.00014 0.00622 -0.00009 R21 R22 R23 R24 R25 1 0.00001 0.00081 0.00002 -0.00018 0.00004 A1 A2 A3 A4 A5 1 -0.01030 -0.02716 0.03442 -0.00950 0.00940 A6 A7 A8 A9 A10 1 0.00353 -0.02449 0.00379 0.01854 0.00898 A11 A12 A13 A14 A15 1 -0.00352 -0.00441 0.03973 0.00805 -0.05081 A16 A17 A18 A19 A20 1 -0.00645 -0.00287 0.01042 -0.01265 0.02058 A21 A22 A23 A24 A25 1 -0.01781 0.04631 -0.03710 0.00157 -0.00983 A26 A27 A28 A29 A30 1 0.00823 -0.00030 0.00857 -0.00347 0.00064 A31 A32 A33 A34 A35 1 0.00664 -0.00049 -0.00940 0.00414 0.00004 A36 A37 A38 A39 A40 1 -0.00054 0.00106 -0.00260 -0.00032 -0.00168 A41 A42 A43 A44 A45 1 0.00701 -0.00280 -0.00049 0.00064 -0.00015 A46 A47 A48 A49 D1 1 -0.00008 0.00014 -0.00004 0.00006 -0.11166 D2 D3 D4 D5 D6 1 -0.10857 -0.11771 -0.14538 -0.14228 -0.15143 D7 D8 D9 D10 D11 1 -0.13619 -0.13310 -0.14225 0.17224 0.23567 D12 D13 D14 D15 D16 1 0.23952 0.21726 0.28070 0.28454 0.21287 D17 D18 D19 D20 D21 1 0.27631 0.28015 -0.01420 -0.00534 -0.02022 D22 D23 D24 D25 D26 1 -0.01136 -0.02161 -0.01274 0.01357 0.01695 D27 D28 D29 D30 D31 1 0.02198 -0.00630 -0.00292 0.00212 -0.00069 D32 D33 D34 D35 D36 1 0.00269 0.00773 -0.14196 -0.19001 -0.19684 D37 D38 D39 D40 D41 1 -0.11883 -0.16688 -0.17371 -0.13635 -0.18440 D42 D43 D44 D45 D46 1 -0.19123 0.02393 0.07961 -0.01100 0.04468 D47 D48 D49 D50 D51 1 -0.01828 0.03741 0.01699 0.02624 0.01828 D52 D53 D54 D55 D56 1 -0.00682 0.00243 -0.00553 -0.00287 0.00638 D57 D58 D59 D60 D61 1 -0.00158 0.03286 -0.00785 0.02785 -0.01286 D62 D63 D64 D65 D66 1 -0.00027 -0.00227 0.00954 0.00754 -0.04278 D67 D68 D69 D70 D71 1 -0.04251 0.01142 0.01170 0.01803 0.01414 D72 D73 D74 D75 D76 1 0.01429 0.01517 0.01128 0.01142 0.01029 D77 D78 D79 D80 D81 1 0.00640 0.00655 -0.00515 -0.00539 -0.00208 D82 1 -0.00030 RFO step: Lambda0=4.870513213D-03 Lambda=-8.98397255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02283842 RMS(Int)= 0.00048210 Iteration 2 RMS(Cart)= 0.00054458 RMS(Int)= 0.00007546 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95359 0.00206 0.00000 0.00191 0.00194 2.95553 R2 2.97397 -0.00105 0.00000 -0.00307 -0.00303 2.97094 R3 2.04440 -0.00010 0.00000 0.00008 0.00008 2.04447 R4 2.04681 -0.00016 0.00000 0.00019 0.00019 2.04701 R5 2.82717 0.00015 0.00000 0.00016 0.00015 2.82732 R6 2.03890 0.00000 0.00000 -0.00015 -0.00015 2.03876 R7 2.96467 0.00034 0.00000 -0.00061 -0.00063 2.96404 R8 2.96695 0.00143 0.00000 -0.00024 -0.00025 2.96670 R9 2.81862 0.00004 0.00000 -0.00073 -0.00074 2.81788 R10 2.03917 0.00004 0.00000 -0.00014 -0.00014 2.03903 R11 2.96072 0.00056 0.00000 0.00170 0.00170 2.96243 R12 2.04472 0.00003 0.00000 -0.00045 -0.00045 2.04427 R13 2.04719 -0.00038 0.00000 0.00014 0.00014 2.04733 R14 2.49095 0.00018 0.00000 -0.00009 -0.00012 2.49084 R15 2.80414 -0.00002 0.00000 -0.00005 -0.00006 2.80408 R16 2.80376 -0.00007 0.00000 -0.00027 -0.00026 2.80349 R17 2.04562 -0.00001 0.00000 -0.00018 -0.00018 2.04544 R18 2.04515 0.00001 0.00000 0.00005 0.00005 2.04520 R19 2.90478 0.00073 0.00000 0.00197 0.00195 2.90674 R20 2.04314 0.00003 0.00000 -0.00003 -0.00003 2.04311 R21 2.04810 -0.00065 0.00000 0.00000 0.00000 2.04810 R22 2.64176 -0.00003 0.00000 0.00024 0.00025 2.64201 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64197 0.00001 0.00000 -0.00005 -0.00005 2.64192 R25 2.24588 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87043 0.00034 0.00000 -0.00300 -0.00343 1.86700 A2 1.92828 -0.00010 0.00000 -0.00819 -0.00812 1.92016 A3 1.91561 0.00028 0.00000 0.01032 0.01046 1.92607 A4 1.93302 -0.00040 0.00000 -0.00288 -0.00281 1.93021 A5 1.92462 -0.00004 0.00000 0.00283 0.00294 1.92756 A6 1.89209 -0.00008 0.00000 0.00104 0.00100 1.89309 A7 1.77487 0.00032 0.00000 -0.00721 -0.00729 1.76759 A8 1.99321 -0.00015 0.00000 0.00104 0.00117 1.99438 A9 1.78901 0.00091 0.00000 0.00569 0.00557 1.79458 A10 1.95837 0.00019 0.00000 0.00274 0.00272 1.96109 A11 1.96391 -0.00090 0.00000 -0.00121 -0.00112 1.96279 A12 1.96967 -0.00027 0.00000 -0.00137 -0.00138 1.96829 A13 1.84034 0.00028 0.00000 0.01203 0.01192 1.85226 A14 1.93640 0.00003 0.00000 0.00245 0.00256 1.93895 A15 1.91904 0.00034 0.00000 -0.01533 -0.01542 1.90362 A16 2.00406 -0.00005 0.00000 -0.00201 -0.00206 2.00201 A17 1.79388 -0.00072 0.00000 -0.00084 -0.00070 1.79318 A18 1.96155 0.00011 0.00000 0.00311 0.00308 1.96463 A19 1.93983 0.00005 0.00000 -0.00381 -0.00432 1.93551 A20 1.91799 0.00004 0.00000 0.00619 0.00630 1.92429 A21 1.93114 -0.00036 0.00000 -0.00536 -0.00534 1.92581 A22 1.89848 0.00033 0.00000 0.01395 0.01410 1.91258 A23 1.89439 0.00013 0.00000 -0.01115 -0.01109 1.88330 A24 1.88066 -0.00019 0.00000 0.00046 0.00046 1.88111 A25 2.04893 -0.00004 0.00000 -0.00299 -0.00307 2.04587 A26 2.29392 0.00039 0.00000 0.00262 0.00266 2.29659 A27 1.90484 -0.00006 0.00000 -0.00008 -0.00006 1.90478 A28 1.99959 0.00034 0.00000 0.00265 0.00255 2.00214 A29 2.36564 -0.00028 0.00000 -0.00107 -0.00106 2.36458 A30 1.91010 0.00003 0.00000 0.00019 0.00018 1.91027 A31 1.86188 0.00000 0.00000 0.00206 0.00207 1.86395 A32 1.98370 -0.00032 0.00000 -0.00027 -0.00021 1.98349 A33 1.86287 0.00056 0.00000 -0.00269 -0.00282 1.86005 A34 1.88395 0.00009 0.00000 0.00125 0.00123 1.88518 A35 1.90438 0.00013 0.00000 0.00006 0.00015 1.90453 A36 1.96348 -0.00043 0.00000 -0.00027 -0.00028 1.96320 A37 1.89810 0.00006 0.00000 0.00041 0.00040 1.89850 A38 1.99296 -0.00022 0.00000 -0.00090 -0.00088 1.99208 A39 1.83819 0.00025 0.00000 -0.00004 -0.00006 1.83813 A40 1.97385 0.00000 0.00000 -0.00063 -0.00059 1.97326 A41 1.88154 0.00007 0.00000 0.00219 0.00215 1.88370 A42 1.87091 -0.00013 0.00000 -0.00081 -0.00081 1.87010 A43 1.83830 -0.00002 0.00000 -0.00015 -0.00015 1.83815 A44 2.30092 0.00003 0.00000 0.00019 0.00019 2.30112 A45 2.14391 -0.00001 0.00000 -0.00004 -0.00004 2.14387 A46 1.84098 0.00000 0.00000 -0.00003 -0.00005 1.84094 A47 2.29838 0.00003 0.00000 0.00005 0.00006 2.29844 A48 2.14377 -0.00003 0.00000 -0.00001 -0.00001 2.14376 A49 1.93015 0.00005 0.00000 0.00002 0.00002 1.93017 D1 -1.13519 0.00068 0.00000 -0.03334 -0.03334 -1.16853 D2 3.03482 0.00032 0.00000 -0.03250 -0.03250 3.00232 D3 0.89854 0.00012 0.00000 -0.03523 -0.03522 0.86332 D4 0.97230 0.00034 0.00000 -0.04345 -0.04348 0.92882 D5 -1.14087 -0.00001 0.00000 -0.04262 -0.04264 -1.18351 D6 3.00604 -0.00021 0.00000 -0.04534 -0.04536 2.96068 D7 3.05788 0.00036 0.00000 -0.04076 -0.04074 3.01715 D8 0.94472 0.00001 0.00000 -0.03992 -0.03990 0.90482 D9 -1.19156 -0.00019 0.00000 -0.04265 -0.04262 -1.23419 D10 0.27016 -0.00060 0.00000 0.05152 0.05148 0.32164 D11 2.37257 -0.00012 0.00000 0.07062 0.07057 2.44314 D12 -1.83588 -0.00055 0.00000 0.07176 0.07176 -1.76412 D13 -1.83433 -0.00046 0.00000 0.06505 0.06506 -1.76928 D14 0.26808 0.00002 0.00000 0.08414 0.08414 0.35222 D15 2.34281 -0.00041 0.00000 0.08528 0.08534 2.42815 D16 2.35449 -0.00008 0.00000 0.06376 0.06371 2.41819 D17 -1.82629 0.00040 0.00000 0.08285 0.08280 -1.74349 D18 0.24845 -0.00003 0.00000 0.08399 0.08399 0.33243 D19 1.00732 -0.00038 0.00000 -0.00435 -0.00450 1.00282 D20 -1.81657 -0.00158 0.00000 -0.00221 -0.00230 -1.81887 D21 -3.13858 -0.00028 0.00000 -0.00616 -0.00623 3.13838 D22 0.32072 -0.00148 0.00000 -0.00402 -0.00403 0.31669 D23 -0.89466 -0.00125 0.00000 -0.00673 -0.00675 -0.90141 D24 2.56464 -0.00245 0.00000 -0.00459 -0.00455 2.56009 D25 -1.44636 0.00194 0.00000 0.00459 0.00472 -1.44164 D26 2.61427 0.00205 0.00000 0.00578 0.00586 2.62013 D27 0.56651 0.00216 0.00000 0.00729 0.00737 0.57388 D28 0.44667 0.00242 0.00000 -0.00121 -0.00119 0.44548 D29 -1.77589 0.00254 0.00000 -0.00001 -0.00005 -1.77594 D30 2.45955 0.00265 0.00000 0.00150 0.00145 2.46100 D31 2.68467 0.00168 0.00000 0.00036 0.00043 2.68510 D32 0.46211 0.00179 0.00000 0.00156 0.00156 0.46368 D33 -1.58564 0.00191 0.00000 0.00307 0.00307 -1.58257 D34 0.78177 -0.00010 0.00000 -0.04261 -0.04264 0.73912 D35 -1.33213 -0.00040 0.00000 -0.05707 -0.05710 -1.38923 D36 2.90934 -0.00043 0.00000 -0.05912 -0.05916 2.85018 D37 2.96169 0.00005 0.00000 -0.03566 -0.03565 2.92604 D38 0.84779 -0.00026 0.00000 -0.05012 -0.05010 0.79769 D39 -1.19393 -0.00029 0.00000 -0.05217 -0.05216 -1.24609 D40 -1.14071 0.00045 0.00000 -0.04097 -0.04093 -1.18164 D41 3.02857 0.00015 0.00000 -0.05543 -0.05539 2.97319 D42 0.98686 0.00012 0.00000 -0.05748 -0.05745 0.92942 D43 -1.05574 0.00048 0.00000 0.00732 0.00748 -1.04827 D44 1.93336 0.00141 0.00000 0.02447 0.02458 1.95794 D45 3.09041 0.00026 0.00000 -0.00325 -0.00317 3.08724 D46 -0.20367 0.00120 0.00000 0.01390 0.01393 -0.18974 D47 0.95479 0.00066 0.00000 -0.00539 -0.00535 0.94945 D48 -2.33929 0.00160 0.00000 0.01177 0.01176 -2.32753 D49 2.67581 0.00140 0.00000 0.00578 0.00568 2.68149 D50 -1.53325 0.00133 0.00000 0.00854 0.00846 -1.52479 D51 0.64159 0.00098 0.00000 0.00602 0.00588 0.64747 D52 0.72293 0.00130 0.00000 -0.00147 -0.00146 0.72146 D53 2.79705 0.00123 0.00000 0.00129 0.00132 2.79837 D54 -1.31129 0.00087 0.00000 -0.00123 -0.00127 -1.31256 D55 -1.44111 0.00177 0.00000 -0.00020 -0.00021 -1.44132 D56 0.63301 0.00170 0.00000 0.00256 0.00257 0.63558 D57 2.80786 0.00135 0.00000 0.00004 -0.00001 2.80784 D58 0.12159 -0.00045 0.00000 0.00975 0.00977 0.13137 D59 -2.90694 -0.00111 0.00000 -0.00279 -0.00276 -2.90969 D60 3.01266 0.00058 0.00000 0.00868 0.00868 3.02134 D61 -0.01587 -0.00008 0.00000 -0.00386 -0.00385 -0.01972 D62 2.86968 0.00113 0.00000 0.00036 0.00030 2.86998 D63 -0.26034 0.00101 0.00000 -0.00027 -0.00031 -0.26065 D64 0.02606 0.00001 0.00000 0.00283 0.00284 0.02890 D65 -3.10397 -0.00011 0.00000 0.00221 0.00223 -3.10174 D66 -2.99475 -0.00080 0.00000 -0.01324 -0.01319 -3.00794 D67 0.13597 -0.00085 0.00000 -0.01314 -0.01310 0.12287 D68 -0.00019 0.00012 0.00000 0.00346 0.00344 0.00325 D69 3.13053 0.00008 0.00000 0.00356 0.00353 3.13407 D70 0.57360 -0.00195 0.00000 0.00473 0.00468 0.57828 D71 2.80700 -0.00219 0.00000 0.00338 0.00339 2.81038 D72 -1.41100 -0.00230 0.00000 0.00344 0.00344 -1.40756 D73 -1.43214 -0.00231 0.00000 0.00370 0.00366 -1.42848 D74 0.80125 -0.00255 0.00000 0.00236 0.00237 0.80362 D75 2.86644 -0.00266 0.00000 0.00241 0.00242 2.86886 D76 2.76077 -0.00224 0.00000 0.00226 0.00220 2.76297 D77 -1.28902 -0.00248 0.00000 0.00092 0.00090 -1.28811 D78 0.77617 -0.00259 0.00000 0.00097 0.00096 0.77713 D79 0.01731 -0.00011 0.00000 -0.00159 -0.00157 0.01574 D80 -3.11464 -0.00007 0.00000 -0.00168 -0.00166 -3.11630 D81 -0.02626 0.00007 0.00000 -0.00057 -0.00059 -0.02685 D82 3.10505 0.00018 0.00000 -0.00002 -0.00005 3.10501 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.129872 0.001800 NO RMS Displacement 0.022848 0.001200 NO Predicted change in Energy= 1.689587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026671 -0.192305 0.134494 2 6 0 0.048008 0.058566 1.676434 3 6 0 2.488404 0.056325 0.690863 4 6 0 1.406657 0.090267 -0.446367 5 1 0 -0.321490 -1.214821 -0.060499 6 1 0 -0.755791 0.467573 -0.319745 7 1 0 1.654362 -0.640745 -1.204331 8 1 0 1.439478 1.069774 -0.908157 9 6 0 0.951709 -1.052169 2.110100 10 6 0 2.145385 -1.110173 1.554094 11 1 0 3.485135 0.034353 0.278185 12 1 0 -0.907183 0.029812 2.177163 13 6 0 2.261296 1.275098 1.650310 14 1 0 2.658758 0.991107 2.616207 15 1 0 2.766891 2.177739 1.332618 16 6 0 0.739213 1.463610 1.767425 17 1 0 0.449665 2.043579 2.632713 18 1 0 0.401853 2.005885 0.891775 19 6 0 2.765498 -2.424698 1.851402 20 6 0 0.673049 -2.336549 2.798972 21 8 0 1.822104 -3.112644 2.620430 22 8 0 3.813645 -2.893945 1.546078 23 8 0 -0.282091 -2.725884 3.389393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563999 0.000000 3 C 2.587850 2.631898 0.000000 4 C 1.572156 2.520558 1.569911 0.000000 5 H 1.081888 2.185173 3.174250 2.199691 0.000000 6 H 1.083229 2.190458 3.422755 2.198767 1.756780 7 H 2.195318 3.371678 2.184787 1.081779 2.354125 8 H 2.197625 3.104648 2.164299 1.083403 3.006478 9 C 2.366351 1.496154 2.367367 2.836840 2.521704 10 C 2.752377 2.404145 1.491156 2.447166 2.950142 11 H 3.522046 3.710732 1.079009 2.201857 4.020640 12 H 2.235427 1.078863 3.706723 3.498630 2.626647 13 C 3.112196 2.525723 1.567649 2.555442 3.974588 14 H 3.843292 2.927255 2.147042 3.429086 4.573046 15 H 3.854426 3.464308 2.233787 3.061464 4.794616 16 C 2.448489 1.568500 2.489801 2.689318 3.411802 17 H 3.386321 2.239659 3.446217 3.769880 4.297120 18 H 2.364137 2.129072 2.862664 2.543589 3.435549 19 C 3.965799 3.685372 2.753017 3.667593 3.827357 20 C 3.490965 2.717967 3.669534 4.118232 3.228615 21 O 4.257492 3.754347 3.769555 4.453816 3.922258 22 O 4.903005 4.786892 3.345407 4.320758 4.743405 23 O 4.132630 3.285781 4.764283 5.049320 3.766512 6 7 8 9 10 6 H 0.000000 7 H 2.796372 0.000000 8 H 2.351187 1.749220 0.000000 9 C 3.336063 3.412982 3.721618 0.000000 10 C 3.797022 2.840841 3.363503 1.318094 0.000000 11 H 4.304725 2.450580 2.581514 3.309788 2.175504 12 H 2.539508 4.294840 4.013419 2.151896 3.317522 13 C 3.692699 3.491102 2.695050 2.709723 2.390023 14 H 4.533547 4.274139 3.730144 2.710192 2.409775 15 H 4.250207 3.951922 2.830315 3.785720 3.353459 16 C 2.753798 3.754616 2.793603 2.547887 2.940611 17 H 3.557236 4.835265 3.803391 3.179439 3.739658 18 H 2.274714 3.600984 2.278755 3.337417 3.631583 19 C 5.047631 3.708721 4.645947 2.289234 1.483545 20 C 4.430697 4.457034 5.092470 1.483855 2.285058 21 O 5.301709 4.557107 5.485431 2.294249 2.291609 22 O 5.971670 4.159827 5.231730 3.449774 2.442334 23 O 4.917342 5.403698 5.986631 2.441346 3.445502 11 12 13 14 15 11 H 0.000000 12 H 4.785248 0.000000 13 C 2.218097 3.444934 0.000000 14 H 2.657936 3.719244 1.082398 0.000000 15 H 2.494355 4.338855 1.082273 1.751396 0.000000 16 C 3.435215 2.221324 1.538178 2.151359 2.193289 17 H 4.335305 2.470591 2.199474 2.447051 2.660410 18 H 3.710803 2.696416 2.137043 3.016134 2.411904 19 C 3.006630 4.429370 3.739404 3.502005 4.631583 20 C 4.459078 2.912635 4.109251 3.879399 5.187790 21 O 4.260913 4.185752 4.515119 4.188171 5.526231 22 O 3.207866 5.588635 4.449895 4.191965 5.182975 23 O 5.611642 3.074752 5.049860 4.802336 6.129611 16 17 18 19 20 16 C 0.000000 17 H 1.081168 0.000000 18 H 1.083807 1.742002 0.000000 19 C 4.385410 5.093037 5.112511 0.000000 20 C 3.938233 4.388971 4.750545 2.298696 0.000000 21 O 4.779370 5.335764 5.586117 1.398094 1.398044 22 O 5.337548 6.072584 6.006394 1.188288 3.426919 23 O 4.607136 4.884241 5.394026 3.426942 1.188475 21 22 23 21 O 0.000000 22 O 2.273389 0.000000 23 O 2.273439 4.494565 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 -1.517502 0.769178 1.390599 2 6 0 -1.103173 1.298388 -0.021619 3 6 0 -1.074409 -1.333179 -0.051874 4 6 0 -1.756038 -0.778307 1.248940 5 1 0 -0.731202 0.969047 2.106326 6 1 0 -2.421421 1.262020 1.727382 7 1 0 -1.364902 -1.298172 2.113231 8 1 0 -2.816365 -0.991728 1.186345 9 6 0 0.227313 0.638430 -0.202556 10 6 0 0.262395 -0.677255 -0.131037 11 1 0 -1.047894 -2.411849 -0.046531 12 1 0 -1.041160 2.373180 -0.091767 13 6 0 -1.817576 -0.755910 -1.305662 14 1 0 -1.101011 -0.745834 -2.116845 15 1 0 -2.667706 -1.348696 -1.617430 16 6 0 -2.205436 0.691387 -0.957974 17 1 0 -2.424834 1.292085 -1.829725 18 1 0 -3.106482 0.659990 -0.356503 19 6 0 1.670650 -1.128082 -0.010706 20 6 0 1.610289 1.167773 -0.107693 21 8 0 2.434922 0.042615 -0.015346 22 8 0 2.150922 -2.210695 0.085808 23 8 0 2.032142 2.278756 -0.092585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902642 0.8005965 0.6119962 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3413998176 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699563246 A.U. after 12 cycles Convg = 0.8598D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002954861 0.000579017 -0.001987521 2 6 0.000742369 0.000387993 0.000589983 3 6 0.002089145 0.001182575 0.001837740 4 6 -0.000944675 -0.000321470 -0.000511946 5 1 -0.000625804 0.000503776 -0.001037932 6 1 0.000498492 0.000368054 0.000176483 7 1 -0.000004605 -0.000290314 0.000230871 8 1 -0.000475717 -0.001011310 -0.001107373 9 6 -0.001614976 -0.002221681 -0.002470167 10 6 -0.003860556 -0.001785785 -0.003924353 11 1 0.000565974 -0.001753315 0.001350052 12 1 -0.001614217 -0.000020640 -0.003086510 13 6 0.000805093 -0.002912718 0.001999248 14 1 0.002573514 0.004571925 0.000277496 15 1 -0.002362776 -0.000452842 -0.005067767 16 6 -0.001445451 0.000422496 -0.001169798 17 1 0.002228910 -0.004642267 0.003899421 18 1 -0.001857266 0.004390172 0.004378475 19 6 0.001756510 0.001496795 0.002629634 20 6 0.000672931 0.001642456 0.003288006 21 8 0.000219420 0.000218511 0.000394899 22 8 -0.000173319 -0.000169611 -0.000318355 23 8 -0.000127856 -0.000181814 -0.000370588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067767 RMS 0.002014302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002733110 RMS 0.001014855 Search for a saddle point. Step number 95 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 66 67 68 72 76 80 84 85 86 90 93 94 95 Eigenvalues --- 0.00510 0.00577 0.00674 0.01512 0.01518 Eigenvalues --- 0.02098 0.02279 0.02497 0.03154 0.03290 Eigenvalues --- 0.04575 0.04673 0.04751 0.04828 0.04955 Eigenvalues --- 0.04993 0.05243 0.05828 0.05860 0.06956 Eigenvalues --- 0.07764 0.07775 0.08281 0.08301 0.09007 Eigenvalues --- 0.09211 0.09410 0.09822 0.11051 0.11269 Eigenvalues --- 0.11678 0.12972 0.14489 0.15266 0.21489 Eigenvalues --- 0.22105 0.23101 0.23388 0.23988 0.24905 Eigenvalues --- 0.25590 0.26296 0.27491 0.27788 0.28693 Eigenvalues --- 0.29916 0.33780 0.35206 0.36257 0.36820 Eigenvalues --- 0.36986 0.37128 0.37394 0.37657 0.37803 Eigenvalues --- 0.37843 0.38056 0.38090 0.38309 0.38529 Eigenvalues --- 0.59454 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00435 -0.01603 0.00025 0.00043 -0.00446 R6 R7 R8 R9 R10 1 0.00000 -0.00522 -0.00581 -0.00214 -0.00004 R11 R12 R13 R14 R15 1 -0.00113 -0.00132 0.00036 -0.00209 -0.00061 R16 R17 R18 R19 R20 1 -0.00065 -0.00036 0.00079 0.01637 0.00024 R21 R22 R23 R24 R25 1 0.00014 0.00105 0.00002 0.00059 -0.00009 A1 A2 A3 A4 A5 1 -0.00207 -0.02709 0.02803 -0.00963 0.00927 A6 A7 A8 A9 A10 1 0.00142 -0.00588 -0.00647 0.02905 0.01217 A11 A12 A13 A14 A15 1 -0.01972 -0.00827 0.04598 0.01149 -0.05357 A16 A17 A18 A19 A20 1 -0.01364 0.00002 0.00790 -0.01555 0.01968 A21 A22 A23 A24 A25 1 -0.01689 0.04538 -0.03293 0.00010 -0.01337 A26 A27 A28 A29 A30 1 0.02683 0.00147 0.01509 -0.00466 0.00024 A31 A32 A33 A34 A35 1 0.01480 -0.01489 0.00415 0.00440 0.00654 A36 A37 A38 A39 A40 1 -0.01290 0.01120 -0.01532 0.00663 -0.01472 A41 A42 A43 A44 A45 1 0.01471 0.00055 -0.00090 0.00090 0.00003 A46 A47 A48 A49 D1 1 -0.00154 0.00155 0.00004 0.00069 -0.08034 D2 D3 D4 D5 D6 1 -0.08797 -0.09394 -0.10847 -0.11611 -0.12207 D7 D8 D9 D10 D11 1 -0.10623 -0.11386 -0.11983 0.13451 0.19465 D12 D13 D14 D15 D16 1 0.19654 0.17399 0.23413 0.23602 0.17243 D17 D18 D19 D20 D21 1 0.23257 0.23446 -0.02320 -0.08711 -0.02846 D22 D23 D24 D25 D26 1 -0.09237 -0.04631 -0.11022 0.06702 0.08927 D27 D28 D29 D30 D31 1 0.09258 0.06770 0.08995 0.09326 0.06043 D32 D33 D34 D35 D36 1 0.08269 0.08599 -0.12752 -0.17250 -0.17875 D37 D38 D39 D40 D41 1 -0.10611 -0.15109 -0.15734 -0.12608 -0.17106 D42 D43 D44 D45 D46 1 -0.17731 0.03719 0.15376 -0.00256 0.11401 D47 D48 D49 D50 D51 1 -0.00469 0.11188 0.08821 0.09479 0.07152 D52 D53 D54 D55 D56 1 0.05709 0.06367 0.04040 0.06930 0.07587 D57 D58 D59 D60 D61 1 0.05260 0.01813 -0.06771 0.07371 -0.01212 D62 D63 D64 D65 D66 1 0.06235 0.05702 0.00485 -0.00048 -0.09826 D67 D68 D69 D70 D71 1 -0.09512 0.01486 0.01800 -0.05706 -0.07959 D72 D73 D74 D75 D76 1 -0.07802 -0.07968 -0.10221 -0.10064 -0.08139 D77 D78 D79 D80 D81 1 -0.10393 -0.10235 -0.01166 -0.01445 0.00490 D82 1 0.00966 RFO step: Lambda0=7.590348437D-03 Lambda=-8.27519307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.02299359 RMS(Int)= 0.00047958 Iteration 2 RMS(Cart)= 0.00054826 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95553 0.00240 0.00000 -0.00158 -0.00154 2.95399 R2 2.97094 -0.00114 0.00000 0.00295 0.00300 2.97394 R3 2.04447 -0.00012 0.00000 -0.00006 -0.00006 2.04441 R4 2.04701 -0.00019 0.00000 -0.00022 -0.00022 2.04679 R5 2.82732 0.00019 0.00000 0.00024 0.00024 2.82756 R6 2.03876 0.00000 0.00000 0.00012 0.00012 2.03887 R7 2.96404 0.00042 0.00000 0.00061 0.00059 2.96462 R8 2.96670 0.00170 0.00000 0.00069 0.00068 2.96738 R9 2.81788 0.00005 0.00000 0.00080 0.00079 2.81866 R10 2.03903 0.00004 0.00000 0.00011 0.00011 2.03914 R11 2.96243 0.00069 0.00000 -0.00134 -0.00134 2.96108 R12 2.04427 0.00003 0.00000 0.00044 0.00044 2.04471 R13 2.04733 -0.00046 0.00000 -0.00013 -0.00013 2.04720 R14 2.49084 0.00022 0.00000 0.00033 0.00032 2.49116 R15 2.80408 -0.00001 0.00000 0.00013 0.00012 2.80420 R16 2.80349 -0.00008 0.00000 0.00027 0.00028 2.80377 R17 2.04544 -0.00001 0.00000 0.00017 0.00017 2.04561 R18 2.04520 0.00001 0.00000 -0.00009 -0.00009 2.04511 R19 2.90674 0.00080 0.00000 -0.00235 -0.00237 2.90437 R20 2.04311 0.00003 0.00000 0.00001 0.00001 2.04312 R21 2.04810 -0.00076 0.00000 -0.00004 -0.00004 2.04805 R22 2.64201 -0.00004 0.00000 -0.00030 -0.00031 2.64171 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64192 0.00001 0.00000 -0.00003 -0.00005 2.64188 R25 2.24589 -0.00002 0.00000 0.00000 0.00000 2.24589 A1 1.86700 0.00039 0.00000 0.00352 0.00310 1.87010 A2 1.92016 -0.00007 0.00000 0.00796 0.00804 1.92820 A3 1.92607 0.00028 0.00000 -0.01011 -0.00997 1.91610 A4 1.93021 -0.00043 0.00000 0.00264 0.00271 1.93291 A5 1.92756 -0.00007 0.00000 -0.00301 -0.00291 1.92465 A6 1.89309 -0.00009 0.00000 -0.00097 -0.00101 1.89208 A7 1.76759 0.00036 0.00000 0.00635 0.00628 1.77387 A8 1.99438 -0.00016 0.00000 -0.00077 -0.00065 1.99373 A9 1.79458 0.00099 0.00000 -0.00585 -0.00596 1.78862 A10 1.96109 0.00019 0.00000 -0.00289 -0.00291 1.95818 A11 1.96279 -0.00100 0.00000 0.00189 0.00198 1.96478 A12 1.96829 -0.00028 0.00000 0.00151 0.00150 1.96979 A13 1.85226 0.00020 0.00000 -0.01240 -0.01251 1.83975 A14 1.93895 0.00000 0.00000 -0.00266 -0.00255 1.93640 A15 1.90362 0.00055 0.00000 0.01579 0.01569 1.91932 A16 2.00201 -0.00001 0.00000 0.00251 0.00245 2.00445 A17 1.79318 -0.00086 0.00000 0.00053 0.00069 1.79387 A18 1.96463 0.00011 0.00000 -0.00314 -0.00317 1.96146 A19 1.93551 0.00009 0.00000 0.00488 0.00438 1.93989 A20 1.92429 0.00001 0.00000 -0.00637 -0.00626 1.91803 A21 1.92581 -0.00039 0.00000 0.00521 0.00523 1.93103 A22 1.91258 0.00029 0.00000 -0.01400 -0.01385 1.89873 A23 1.88330 0.00021 0.00000 0.01078 0.01084 1.89413 A24 1.88111 -0.00022 0.00000 -0.00043 -0.00043 1.88068 A25 2.04587 -0.00001 0.00000 0.00333 0.00326 2.04912 A26 2.29659 0.00037 0.00000 -0.00447 -0.00445 2.29213 A27 1.90478 -0.00008 0.00000 -0.00012 -0.00010 1.90468 A28 2.00214 0.00036 0.00000 -0.00282 -0.00294 1.99920 A29 2.36458 -0.00032 0.00000 0.00068 0.00061 2.36519 A30 1.91027 0.00003 0.00000 -0.00016 -0.00020 1.91008 A31 1.86395 -0.00004 0.00000 -0.00269 -0.00268 1.86127 A32 1.98349 -0.00032 0.00000 0.00091 0.00097 1.98447 A33 1.86005 0.00062 0.00000 0.00255 0.00243 1.86248 A34 1.88518 0.00010 0.00000 -0.00127 -0.00129 1.88389 A35 1.90453 0.00013 0.00000 -0.00076 -0.00066 1.90387 A36 1.96320 -0.00046 0.00000 0.00101 0.00099 1.96418 A37 1.89850 0.00004 0.00000 -0.00092 -0.00093 1.89757 A38 1.99208 -0.00021 0.00000 0.00152 0.00154 1.99362 A39 1.83813 0.00027 0.00000 -0.00025 -0.00027 1.83786 A40 1.97326 0.00006 0.00000 0.00104 0.00108 1.97434 A41 1.88370 0.00002 0.00000 -0.00227 -0.00231 1.88138 A42 1.87010 -0.00015 0.00000 0.00059 0.00059 1.87069 A43 1.83815 -0.00002 0.00000 0.00022 0.00024 1.83839 A44 2.30112 0.00003 0.00000 -0.00026 -0.00027 2.30084 A45 2.14387 -0.00002 0.00000 0.00004 0.00003 2.14390 A46 1.84094 0.00000 0.00000 0.00021 0.00020 1.84114 A47 2.29844 0.00003 0.00000 -0.00021 -0.00021 2.29823 A48 2.14376 -0.00004 0.00000 0.00000 0.00000 2.14376 A49 1.93017 0.00006 0.00000 -0.00009 -0.00010 1.93007 D1 -1.16853 0.00089 0.00000 0.03229 0.03227 -1.13626 D2 3.00232 0.00052 0.00000 0.03206 0.03205 3.03437 D3 0.86332 0.00027 0.00000 0.03461 0.03461 0.89793 D4 0.92882 0.00056 0.00000 0.04207 0.04204 0.97087 D5 -1.18351 0.00019 0.00000 0.04184 0.04182 -1.14169 D6 2.96068 -0.00006 0.00000 0.04439 0.04437 3.00505 D7 3.01715 0.00058 0.00000 0.03954 0.03956 3.05670 D8 0.90482 0.00021 0.00000 0.03931 0.03933 0.94415 D9 -1.23419 -0.00004 0.00000 0.04186 0.04189 -1.19230 D10 0.32164 -0.00093 0.00000 -0.05042 -0.05046 0.27118 D11 2.44314 -0.00050 0.00000 -0.06913 -0.06917 2.37397 D12 -1.76412 -0.00100 0.00000 -0.07039 -0.07038 -1.83450 D13 -1.76928 -0.00083 0.00000 -0.06368 -0.06367 -1.83295 D14 0.35222 -0.00040 0.00000 -0.08238 -0.08238 0.26984 D15 2.42815 -0.00091 0.00000 -0.08365 -0.08360 2.34455 D16 2.41819 -0.00039 0.00000 -0.06222 -0.06227 2.35592 D17 -1.74349 0.00004 0.00000 -0.08093 -0.08099 -1.82448 D18 0.33243 -0.00047 0.00000 -0.08219 -0.08220 0.25024 D19 1.00282 -0.00037 0.00000 0.00516 0.00501 1.00782 D20 -1.81887 -0.00158 0.00000 0.01045 0.01035 -1.80852 D21 3.13838 -0.00025 0.00000 0.00670 0.00664 -3.13816 D22 0.31669 -0.00145 0.00000 0.01200 0.01198 0.32868 D23 -0.90141 -0.00133 0.00000 0.00793 0.00790 -0.89350 D24 2.56009 -0.00253 0.00000 0.01323 0.01325 2.57333 D25 -1.44164 0.00202 0.00000 -0.00691 -0.00678 -1.44842 D26 2.62013 0.00207 0.00000 -0.00871 -0.00864 2.61149 D27 0.57388 0.00220 0.00000 -0.01009 -0.01002 0.56386 D28 0.44548 0.00256 0.00000 -0.00191 -0.00189 0.44359 D29 -1.77594 0.00261 0.00000 -0.00371 -0.00375 -1.77969 D30 2.46100 0.00273 0.00000 -0.00509 -0.00513 2.45587 D31 2.68510 0.00172 0.00000 -0.00298 -0.00292 2.68218 D32 0.46368 0.00177 0.00000 -0.00478 -0.00478 0.45890 D33 -1.58257 0.00189 0.00000 -0.00616 -0.00616 -1.58873 D34 0.73912 0.00013 0.00000 0.04271 0.04267 0.78180 D35 -1.38923 -0.00014 0.00000 0.05691 0.05688 -1.33235 D36 2.85018 -0.00015 0.00000 0.05895 0.05892 2.90910 D37 2.92604 0.00025 0.00000 0.03576 0.03577 2.96181 D38 0.79769 -0.00002 0.00000 0.04996 0.04998 0.84766 D39 -1.24609 -0.00003 0.00000 0.05200 0.05202 -1.19407 D40 -1.18164 0.00078 0.00000 0.04111 0.04114 -1.14050 D41 2.97319 0.00051 0.00000 0.05531 0.05535 3.02854 D42 0.92942 0.00050 0.00000 0.05736 0.05739 0.98681 D43 -1.04827 0.00044 0.00000 -0.00835 -0.00819 -1.05646 D44 1.95794 0.00126 0.00000 -0.03355 -0.03344 1.92450 D45 3.08724 0.00030 0.00000 0.00256 0.00263 3.08987 D46 -0.18974 0.00112 0.00000 -0.02264 -0.02261 -0.21235 D47 0.94945 0.00076 0.00000 0.00467 0.00470 0.95415 D48 -2.32753 0.00158 0.00000 -0.02054 -0.02055 -2.34808 D49 2.68149 0.00132 0.00000 -0.00909 -0.00918 2.67230 D50 -1.52479 0.00123 0.00000 -0.01192 -0.01200 -1.53679 D51 0.64747 0.00088 0.00000 -0.00815 -0.00830 0.63917 D52 0.72146 0.00128 0.00000 -0.00147 -0.00147 0.71999 D53 2.79837 0.00119 0.00000 -0.00430 -0.00429 2.79408 D54 -1.31256 0.00085 0.00000 -0.00054 -0.00058 -1.31314 D55 -1.44132 0.00180 0.00000 -0.00313 -0.00314 -1.44447 D56 0.63558 0.00171 0.00000 -0.00597 -0.00596 0.62962 D57 2.80784 0.00136 0.00000 -0.00220 -0.00226 2.80558 D58 0.13137 -0.00053 0.00000 -0.00936 -0.00933 0.12204 D59 -2.90969 -0.00110 0.00000 0.00923 0.00927 -2.90042 D60 3.02134 0.00050 0.00000 -0.01448 -0.01450 3.00684 D61 -0.01972 -0.00007 0.00000 0.00410 0.00410 -0.01562 D62 2.86998 0.00114 0.00000 -0.00698 -0.00702 2.86296 D63 -0.26065 0.00101 0.00000 -0.00598 -0.00602 -0.26667 D64 0.02890 0.00001 0.00000 -0.00257 -0.00256 0.02634 D65 -3.10174 -0.00013 0.00000 -0.00157 -0.00156 -3.10330 D66 -3.00794 -0.00070 0.00000 0.02032 0.02038 -2.98756 D67 0.12287 -0.00076 0.00000 0.01991 0.01996 0.14284 D68 0.00325 0.00011 0.00000 -0.00411 -0.00412 -0.00087 D69 3.13407 0.00005 0.00000 -0.00451 -0.00454 3.12953 D70 0.57828 -0.00201 0.00000 -0.00161 -0.00166 0.57662 D71 2.81038 -0.00222 0.00000 0.00045 0.00045 2.81084 D72 -1.40756 -0.00235 0.00000 0.00031 0.00031 -1.40725 D73 -1.42848 -0.00236 0.00000 0.00057 0.00053 -1.42795 D74 0.80362 -0.00256 0.00000 0.00263 0.00265 0.80627 D75 2.86886 -0.00270 0.00000 0.00249 0.00250 2.87136 D76 2.76297 -0.00228 0.00000 0.00203 0.00197 2.76493 D77 -1.28811 -0.00248 0.00000 0.00410 0.00408 -1.28403 D78 0.77713 -0.00262 0.00000 0.00395 0.00394 0.78106 D79 0.01574 -0.00011 0.00000 0.00242 0.00243 0.01817 D80 -3.11630 -0.00005 0.00000 0.00278 0.00281 -3.11349 D81 -0.02685 0.00006 0.00000 -0.00012 -0.00013 -0.02698 D82 3.10501 0.00018 0.00000 -0.00101 -0.00103 3.10398 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.133322 0.001800 NO RMS Displacement 0.023003 0.001200 NO Predicted change in Energy= 1.289721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030849 -0.178813 0.139162 2 6 0 0.049383 0.058752 1.682101 3 6 0 2.489901 0.066559 0.696916 4 6 0 1.410483 0.065532 -0.443527 5 1 0 -0.363824 -1.186293 -0.071852 6 1 0 -0.736578 0.514173 -0.302262 7 1 0 1.656401 -0.711296 -1.155438 8 1 0 1.456736 1.015559 -0.962103 9 6 0 0.957484 -1.050271 2.111367 10 6 0 2.154377 -1.101822 1.561263 11 1 0 3.486938 0.053927 0.284426 12 1 0 -0.904055 0.022934 2.185838 13 6 0 2.255645 1.284652 1.654343 14 1 0 2.654525 1.001229 2.619924 15 1 0 2.758629 2.189312 1.338417 16 6 0 0.734232 1.467249 1.773101 17 1 0 0.442454 2.047416 2.637514 18 1 0 0.395959 2.006940 0.896236 19 6 0 2.771283 -2.421260 1.843848 20 6 0 0.676068 -2.341925 2.785501 21 8 0 1.825230 -3.116764 2.602445 22 8 0 3.819032 -2.888762 1.534513 23 8 0 -0.281569 -2.737273 3.367824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563182 0.000000 3 C 2.593353 2.631878 0.000000 4 C 1.573744 2.524071 1.570272 0.000000 5 H 1.081858 2.190258 3.210045 2.203037 0.000000 6 H 1.083115 2.182393 3.407182 2.197978 1.756024 7 H 2.192337 3.350688 2.175086 1.082014 2.341173 8 H 2.202775 3.144509 2.172642 1.083334 2.992513 9 C 2.371885 1.496279 2.365647 2.824484 2.555543 10 C 2.765779 2.406768 1.491573 2.436242 3.002588 11 H 3.528469 3.710836 1.079069 2.200390 4.061212 12 H 2.234295 1.078924 3.706445 3.503207 2.617488 13 C 3.108948 2.524123 1.566937 2.569360 3.993361 14 H 3.841603 2.924814 2.144451 3.436263 4.597971 15 H 3.850638 3.463729 2.233790 3.082737 4.809707 16 C 2.442259 1.568810 2.490478 2.708425 3.413336 17 H 3.379627 2.241005 3.446992 3.789164 4.295070 18 H 2.352199 2.129116 2.861713 2.567740 3.422163 19 C 3.973220 3.685833 2.753884 3.642526 3.876073 20 C 3.490258 2.715415 3.667830 4.094122 3.252895 21 O 4.259619 3.752942 3.769135 4.424587 3.958603 22 O 4.910439 4.787470 3.346950 4.294368 4.793233 23 O 4.127086 3.281607 4.761961 5.024455 3.774078 6 7 8 9 10 6 H 0.000000 7 H 2.820644 0.000000 8 H 2.344654 1.749078 0.000000 9 C 3.338104 3.357887 3.736727 0.000000 10 C 3.800235 2.789437 3.367103 1.318266 0.000000 11 H 4.288837 2.451457 2.569103 3.309850 2.177565 12 H 2.541654 4.273073 4.058099 2.150033 3.318007 13 C 3.657232 3.498253 2.748901 2.710343 2.390434 14 H 4.502885 4.264077 3.777012 2.710577 2.407018 15 H 4.208847 3.980923 2.892233 3.786354 3.353557 16 C 2.716389 3.764678 2.864852 2.549936 2.943096 17 H 3.518983 4.844652 3.879528 3.183984 3.742552 18 H 2.224273 3.631375 2.358285 3.337423 3.633001 19 C 5.052490 3.628038 4.627431 2.289333 1.483693 20 C 4.437020 4.376187 5.091825 1.483921 2.285172 21 O 5.308850 4.465027 5.469724 2.294457 2.291809 22 O 5.975557 4.080951 5.201658 3.449821 2.442324 23 O 4.924273 5.321673 5.987797 2.441292 3.445604 11 12 13 14 15 11 H 0.000000 12 H 4.785096 0.000000 13 C 2.215274 3.443562 0.000000 14 H 2.654213 3.716043 1.082488 0.000000 15 H 2.490221 4.338959 1.082226 1.750611 0.000000 16 C 3.433806 2.222697 1.536926 2.149839 2.192831 17 H 4.333579 2.472980 2.199112 2.447054 2.659408 18 H 3.707118 2.699887 2.134212 3.013914 2.410600 19 C 3.011729 4.427093 3.746409 3.511318 4.638211 20 C 4.460546 2.906706 4.114200 3.888237 5.192612 21 O 4.264712 4.180940 4.522899 4.200702 5.533845 22 O 3.214408 5.586568 4.458241 4.203120 5.191314 23 O 5.612466 3.066483 5.054636 4.812109 6.134536 16 17 18 19 20 16 C 0.000000 17 H 1.081175 0.000000 18 H 1.083784 1.742369 0.000000 19 C 4.390340 5.101218 5.113618 0.000000 20 C 3.941845 4.398044 4.749780 2.298463 0.000000 21 O 4.784482 5.346219 5.586261 1.397931 1.398020 22 O 5.343009 6.081426 6.007721 1.188285 3.426693 23 O 4.610097 4.893957 5.392156 3.426700 1.188473 21 22 23 21 O 0.000000 22 O 2.273259 0.000000 23 O 2.273416 4.494319 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 -1.523822 0.771701 1.387329 2 6 0 -1.108195 1.294563 -0.025967 3 6 0 -1.071306 -1.336918 -0.052960 4 6 0 -1.718022 -0.785402 1.267397 5 1 0 -0.761238 1.007701 2.117526 6 1 0 -2.449362 1.242769 1.694913 7 1 0 -1.259003 -1.279940 2.113262 8 1 0 -2.771008 -1.040024 1.267359 9 6 0 0.222937 0.636926 -0.211579 10 6 0 0.264162 -0.679012 -0.145015 11 1 0 -1.045993 -2.415682 -0.048764 12 1 0 -1.045758 2.369142 -0.099854 13 6 0 -1.827312 -0.762640 -1.299537 14 1 0 -1.116160 -0.751894 -2.115581 15 1 0 -2.677016 -1.358855 -1.605710 16 6 0 -2.216390 0.683277 -0.953003 17 1 0 -2.445929 1.281498 -1.823855 18 1 0 -3.111859 0.648312 -0.343495 19 6 0 1.674013 -1.122997 -0.016397 20 6 0 1.603157 1.172448 -0.110437 21 8 0 2.432752 0.051109 -0.016461 22 8 0 2.158677 -2.203364 0.083258 23 8 0 2.019569 2.285415 -0.091145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885461 0.8015030 0.6125828 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3074194175 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699430227 A.U. after 13 cycles Convg = 0.2541D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002872746 0.000723576 -0.001805450 2 6 0.000806068 0.000565621 0.000613289 3 6 0.002047386 0.000979520 0.002175231 4 6 -0.000696982 -0.000492313 -0.000609561 5 1 -0.000098466 0.000228004 -0.000442346 6 1 0.000155976 -0.000199402 -0.000177320 7 1 0.000011048 0.000341250 -0.000407424 8 1 -0.000557760 -0.000501620 -0.000168737 9 6 -0.001727534 -0.002362925 -0.002667719 10 6 -0.004543838 -0.001940084 -0.004445303 11 1 0.000564154 -0.002153333 0.001331739 12 1 -0.001697422 0.000256780 -0.003196777 13 6 0.001023673 -0.002780969 0.001817208 14 1 0.002610214 0.004626982 0.000274849 15 1 -0.002427594 -0.000436387 -0.005138572 16 6 -0.001260327 0.000269474 -0.001345861 17 1 0.002272565 -0.004660320 0.003933359 18 1 -0.001907027 0.004409084 0.004244988 19 6 0.001968126 0.001597074 0.002893434 20 6 0.000679438 0.001668563 0.003436434 21 8 0.000233574 0.000223760 0.000434065 22 8 -0.000187828 -0.000177128 -0.000356291 23 8 -0.000140191 -0.000185210 -0.000393237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138572 RMS 0.002070082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002697295 RMS 0.000990137 Search for a saddle point. Step number 96 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 Eigenvalues --- 0.00510 0.00576 0.00660 0.01511 0.01518 Eigenvalues --- 0.02096 0.02276 0.02497 0.03153 0.03291 Eigenvalues --- 0.04573 0.04675 0.04750 0.04834 0.04953 Eigenvalues --- 0.04993 0.05248 0.05828 0.05859 0.06956 Eigenvalues --- 0.07765 0.07775 0.08281 0.08301 0.09009 Eigenvalues --- 0.09214 0.09404 0.09820 0.11027 0.11267 Eigenvalues --- 0.11679 0.12983 0.14448 0.15210 0.21473 Eigenvalues --- 0.22103 0.23100 0.23399 0.24004 0.25013 Eigenvalues --- 0.25591 0.26307 0.27510 0.27810 0.28761 Eigenvalues --- 0.29910 0.33790 0.35209 0.36235 0.36820 Eigenvalues --- 0.36986 0.37128 0.37394 0.37654 0.37805 Eigenvalues --- 0.37844 0.38056 0.38090 0.38309 0.38529 Eigenvalues --- 0.59484 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00443 -0.01619 0.00024 0.00036 -0.00465 R6 R7 R8 R9 R10 1 0.00002 -0.00611 -0.00640 -0.00242 0.00001 R11 R12 R13 R14 R15 1 -0.00143 -0.00136 0.00037 -0.00217 -0.00046 R16 R17 R18 R19 R20 1 -0.00080 -0.00033 0.00078 0.01703 0.00027 R21 R22 R23 R24 R25 1 0.00013 0.00109 0.00002 0.00056 -0.00009 A1 A2 A3 A4 A5 1 0.00114 -0.02810 0.02738 -0.01055 0.00930 A6 A7 A8 A9 A10 1 0.00118 -0.00438 -0.00763 0.02966 0.01256 A11 A12 A13 A14 A15 1 -0.02072 -0.00853 0.04700 0.01116 -0.05311 A16 A17 A18 A19 A20 1 -0.01397 0.00031 0.00715 -0.01321 0.01916 A21 A22 A23 A24 A25 1 -0.01672 0.04491 -0.03365 0.00040 -0.01332 A26 A27 A28 A29 A30 1 0.02693 0.00124 0.01627 -0.00456 0.00054 A31 A32 A33 A34 A35 1 0.01444 -0.01573 0.00557 0.00490 0.00655 A36 A37 A38 A39 A40 1 -0.01355 0.01250 -0.01607 0.00681 -0.01606 A41 A42 A43 A44 A45 1 0.01536 0.00076 -0.00101 0.00097 0.00006 A46 A47 A48 A49 D1 1 -0.00146 0.00150 0.00002 0.00071 -0.07717 D2 D3 D4 D5 D6 1 -0.08562 -0.09096 -0.10562 -0.11407 -0.11941 D7 D8 D9 D10 D11 1 -0.10439 -0.11284 -0.11818 0.13061 0.19098 D12 D13 D14 D15 D16 1 0.19315 0.17026 0.23063 0.23280 0.16954 D17 D18 D19 D20 D21 1 0.22991 0.23208 -0.02292 -0.08522 -0.02838 D22 D23 D24 D25 D26 1 -0.09068 -0.04707 -0.10937 0.06996 0.09354 D27 D28 D29 D30 D31 1 0.09688 0.07242 0.09601 0.09935 0.06455 D32 D33 D34 D35 D36 1 0.08814 0.09148 -0.12486 -0.16987 -0.17643 D37 D38 D39 D40 D41 1 -0.10431 -0.14933 -0.15588 -0.12548 -0.17050 D42 D43 D44 D45 D46 1 -0.17705 0.03633 0.14914 -0.00313 0.10967 D47 D48 D49 D50 D51 1 -0.00434 0.10846 0.09490 0.10141 0.07767 D52 D53 D54 D55 D56 1 0.06221 0.06873 0.04499 0.07502 0.08154 D57 D58 D59 D60 D61 1 0.05780 0.01659 -0.06616 0.07121 -0.01154 D62 D63 D64 D65 D66 1 0.06029 0.05495 0.00445 -0.00089 -0.09551 D67 D68 D69 D70 D71 1 -0.09249 0.01434 0.01735 -0.06269 -0.08622 D72 D73 D74 D75 D76 1 -0.08472 -0.08565 -0.10918 -0.10768 -0.08762 D77 D78 D79 D80 D81 1 -0.11115 -0.10965 -0.01140 -0.01408 0.00496 D82 1 0.00972 RFO step: Lambda0=9.105525659D-03 Lambda=-7.42956313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.02289028 RMS(Int)= 0.00047875 Iteration 2 RMS(Cart)= 0.00054442 RMS(Int)= 0.00007331 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95399 0.00203 0.00000 -0.00167 -0.00163 2.95235 R2 2.97394 -0.00101 0.00000 0.00302 0.00306 2.97701 R3 2.04441 -0.00010 0.00000 -0.00006 -0.00006 2.04435 R4 2.04679 -0.00016 0.00000 -0.00020 -0.00020 2.04659 R5 2.82756 0.00013 0.00000 0.00012 0.00011 2.82767 R6 2.03887 0.00000 0.00000 0.00013 0.00013 2.03900 R7 2.96462 0.00036 0.00000 0.00071 0.00069 2.96531 R8 2.96738 0.00141 0.00000 0.00057 0.00057 2.96795 R9 2.81866 0.00004 0.00000 0.00080 0.00078 2.81945 R10 2.03914 0.00004 0.00000 0.00012 0.00012 2.03926 R11 2.96108 0.00055 0.00000 -0.00147 -0.00147 2.95961 R12 2.04471 0.00003 0.00000 0.00045 0.00045 2.04516 R13 2.04720 -0.00038 0.00000 -0.00012 -0.00012 2.04708 R14 2.49116 0.00017 0.00000 0.00024 0.00023 2.49139 R15 2.80420 -0.00001 0.00000 0.00009 0.00008 2.80429 R16 2.80377 -0.00007 0.00000 0.00029 0.00030 2.80407 R17 2.04561 0.00000 0.00000 0.00018 0.00018 2.04578 R18 2.04511 0.00001 0.00000 -0.00007 -0.00007 2.04504 R19 2.90437 0.00072 0.00000 -0.00233 -0.00234 2.90203 R20 2.04312 0.00003 0.00000 0.00002 0.00002 2.04314 R21 2.04805 -0.00064 0.00000 -0.00004 -0.00004 2.04802 R22 2.64171 -0.00003 0.00000 -0.00029 -0.00029 2.64141 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64188 0.00002 0.00000 -0.00001 -0.00002 2.64186 R25 2.24589 -0.00002 0.00000 -0.00001 -0.00001 2.24588 A1 1.87010 0.00034 0.00000 0.00271 0.00230 1.87240 A2 1.92820 -0.00010 0.00000 0.00829 0.00838 1.93658 A3 1.91610 0.00027 0.00000 -0.01007 -0.00995 1.90615 A4 1.93291 -0.00039 0.00000 0.00293 0.00300 1.93591 A5 1.92465 -0.00003 0.00000 -0.00295 -0.00286 1.92179 A6 1.89208 -0.00008 0.00000 -0.00101 -0.00105 1.89104 A7 1.77387 0.00031 0.00000 0.00642 0.00635 1.78022 A8 1.99373 -0.00017 0.00000 -0.00066 -0.00054 1.99320 A9 1.78862 0.00093 0.00000 -0.00596 -0.00608 1.78254 A10 1.95818 0.00019 0.00000 -0.00293 -0.00295 1.95523 A11 1.96478 -0.00091 0.00000 0.00191 0.00200 1.96677 A12 1.96979 -0.00027 0.00000 0.00148 0.00147 1.97126 A13 1.83975 0.00027 0.00000 -0.01249 -0.01260 1.82715 A14 1.93640 0.00003 0.00000 -0.00250 -0.00240 1.93400 A15 1.91932 0.00036 0.00000 0.01556 0.01547 1.93478 A16 2.00445 -0.00005 0.00000 0.00238 0.00232 2.00678 A17 1.79387 -0.00073 0.00000 0.00072 0.00087 1.79474 A18 1.96146 0.00010 0.00000 -0.00312 -0.00315 1.95832 A19 1.93989 0.00004 0.00000 0.00391 0.00341 1.94330 A20 1.91803 0.00005 0.00000 -0.00621 -0.00612 1.91191 A21 1.93103 -0.00036 0.00000 0.00530 0.00533 1.93636 A22 1.89873 0.00032 0.00000 -0.01384 -0.01371 1.88502 A23 1.89413 0.00014 0.00000 0.01105 0.01112 1.90526 A24 1.88068 -0.00019 0.00000 -0.00047 -0.00048 1.88020 A25 2.04912 -0.00004 0.00000 0.00319 0.00312 2.05225 A26 2.29213 0.00040 0.00000 -0.00396 -0.00393 2.28821 A27 1.90468 -0.00006 0.00000 -0.00002 0.00000 1.90468 A28 1.99920 0.00035 0.00000 -0.00303 -0.00314 1.99606 A29 2.36519 -0.00027 0.00000 0.00078 0.00073 2.36593 A30 1.91008 0.00003 0.00000 -0.00022 -0.00025 1.90983 A31 1.86127 0.00001 0.00000 -0.00249 -0.00248 1.85879 A32 1.98447 -0.00033 0.00000 0.00086 0.00092 1.98539 A33 1.86248 0.00057 0.00000 0.00245 0.00232 1.86480 A34 1.88389 0.00009 0.00000 -0.00138 -0.00140 1.88249 A35 1.90387 0.00014 0.00000 -0.00051 -0.00042 1.90345 A36 1.96418 -0.00044 0.00000 0.00085 0.00083 1.96501 A37 1.89757 0.00006 0.00000 -0.00101 -0.00102 1.89655 A38 1.99362 -0.00023 0.00000 0.00143 0.00146 1.99508 A39 1.83786 0.00026 0.00000 -0.00012 -0.00014 1.83771 A40 1.97434 0.00000 0.00000 0.00106 0.00110 1.97544 A41 1.88138 0.00006 0.00000 -0.00226 -0.00230 1.87909 A42 1.87069 -0.00013 0.00000 0.00060 0.00060 1.87129 A43 1.83839 -0.00002 0.00000 0.00022 0.00023 1.83862 A44 2.30084 0.00003 0.00000 -0.00026 -0.00026 2.30058 A45 2.14390 -0.00001 0.00000 0.00004 0.00003 2.14393 A46 1.84114 -0.00001 0.00000 0.00014 0.00013 1.84127 A47 2.29823 0.00003 0.00000 -0.00016 -0.00015 2.29807 A48 2.14376 -0.00003 0.00000 0.00001 0.00001 2.14377 A49 1.93007 0.00005 0.00000 -0.00008 -0.00009 1.92998 D1 -1.13626 0.00067 0.00000 0.03242 0.03241 -1.10385 D2 3.03437 0.00032 0.00000 0.03213 0.03212 3.06650 D3 0.89793 0.00011 0.00000 0.03469 0.03469 0.93262 D4 0.97087 0.00035 0.00000 0.04246 0.04244 1.01331 D5 -1.14169 0.00000 0.00000 0.04218 0.04216 -1.09953 D6 3.00505 -0.00021 0.00000 0.04474 0.04473 3.04978 D7 3.05670 0.00036 0.00000 0.04002 0.04004 3.09674 D8 0.94415 0.00001 0.00000 0.03974 0.03975 0.98390 D9 -1.19230 -0.00020 0.00000 0.04230 0.04232 -1.14998 D10 0.27118 -0.00060 0.00000 -0.05059 -0.05061 0.22057 D11 2.37397 -0.00013 0.00000 -0.06951 -0.06955 2.30442 D12 -1.83450 -0.00056 0.00000 -0.07072 -0.07070 -1.90520 D13 -1.83295 -0.00046 0.00000 -0.06407 -0.06405 -1.89700 D14 0.26984 0.00000 0.00000 -0.08300 -0.08300 0.18684 D15 2.34455 -0.00043 0.00000 -0.08420 -0.08415 2.26040 D16 2.35592 -0.00009 0.00000 -0.06277 -0.06281 2.29311 D17 -1.82448 0.00037 0.00000 -0.08170 -0.08176 -1.90623 D18 0.25024 -0.00005 0.00000 -0.08290 -0.08291 0.16733 D19 1.00782 -0.00037 0.00000 0.00477 0.00462 1.01245 D20 -1.80852 -0.00162 0.00000 0.00792 0.00782 -1.80070 D21 -3.13816 -0.00028 0.00000 0.00645 0.00639 -3.13177 D22 0.32868 -0.00153 0.00000 0.00961 0.00959 0.33827 D23 -0.89350 -0.00126 0.00000 0.00761 0.00759 -0.88592 D24 2.57333 -0.00250 0.00000 0.01077 0.01079 2.58413 D25 -1.44842 0.00195 0.00000 -0.00638 -0.00625 -1.45466 D26 2.61149 0.00207 0.00000 -0.00808 -0.00800 2.60349 D27 0.56386 0.00218 0.00000 -0.00951 -0.00943 0.55443 D28 0.44359 0.00244 0.00000 -0.00137 -0.00136 0.44223 D29 -1.77969 0.00256 0.00000 -0.00307 -0.00311 -1.78280 D30 2.45587 0.00267 0.00000 -0.00450 -0.00454 2.45132 D31 2.68218 0.00169 0.00000 -0.00251 -0.00245 2.67973 D32 0.45890 0.00181 0.00000 -0.00421 -0.00421 0.45469 D33 -1.58873 0.00192 0.00000 -0.00564 -0.00564 -1.59437 D34 0.78180 -0.00010 0.00000 0.04256 0.04253 0.82433 D35 -1.33235 -0.00040 0.00000 0.05693 0.05690 -1.27545 D36 2.90910 -0.00042 0.00000 0.05899 0.05895 2.96806 D37 2.96181 0.00004 0.00000 0.03575 0.03576 2.99757 D38 0.84766 -0.00026 0.00000 0.05012 0.05014 0.89780 D39 -1.19407 -0.00029 0.00000 0.05218 0.05219 -1.14188 D40 -1.14050 0.00045 0.00000 0.04119 0.04122 -1.09928 D41 3.02854 0.00015 0.00000 0.05555 0.05559 3.08414 D42 0.98681 0.00012 0.00000 0.05761 0.05765 1.04446 D43 -1.05646 0.00047 0.00000 -0.00786 -0.00771 -1.06417 D44 1.92450 0.00146 0.00000 -0.03059 -0.03048 1.89402 D45 3.08987 0.00026 0.00000 0.00286 0.00293 3.09280 D46 -0.21235 0.00125 0.00000 -0.01987 -0.01984 -0.23219 D47 0.95415 0.00066 0.00000 0.00488 0.00492 0.95906 D48 -2.34808 0.00166 0.00000 -0.01785 -0.01786 -2.36593 D49 2.67230 0.00141 0.00000 -0.00885 -0.00894 2.66336 D50 -1.53679 0.00134 0.00000 -0.01171 -0.01179 -1.54858 D51 0.63917 0.00098 0.00000 -0.00824 -0.00838 0.63079 D52 0.71999 0.00132 0.00000 -0.00112 -0.00112 0.71888 D53 2.79408 0.00125 0.00000 -0.00398 -0.00396 2.79012 D54 -1.31314 0.00088 0.00000 -0.00051 -0.00056 -1.31370 D55 -1.44447 0.00179 0.00000 -0.00276 -0.00277 -1.44723 D56 0.62962 0.00172 0.00000 -0.00562 -0.00561 0.62401 D57 2.80558 0.00135 0.00000 -0.00215 -0.00221 2.80338 D58 0.12204 -0.00045 0.00000 -0.00935 -0.00932 0.11272 D59 -2.90042 -0.00114 0.00000 0.00734 0.00737 -2.89305 D60 3.00684 0.00062 0.00000 -0.01272 -0.01273 2.99411 D61 -0.01562 -0.00008 0.00000 0.00397 0.00397 -0.01165 D62 2.86296 0.00117 0.00000 -0.00500 -0.00505 2.85792 D63 -0.26667 0.00104 0.00000 -0.00408 -0.00412 -0.27079 D64 0.02634 0.00000 0.00000 -0.00258 -0.00257 0.02376 D65 -3.10330 -0.00012 0.00000 -0.00166 -0.00164 -3.10494 D66 -2.98756 -0.00086 0.00000 0.01823 0.01829 -2.96926 D67 0.14284 -0.00089 0.00000 0.01792 0.01798 0.16081 D68 -0.00087 0.00012 0.00000 -0.00388 -0.00389 -0.00476 D69 3.12953 0.00008 0.00000 -0.00418 -0.00421 3.12532 D70 0.57662 -0.00195 0.00000 -0.00207 -0.00212 0.57449 D71 2.81084 -0.00221 0.00000 -0.00017 -0.00017 2.81067 D72 -1.40725 -0.00232 0.00000 -0.00028 -0.00028 -1.40754 D73 -1.42795 -0.00233 0.00000 -0.00019 -0.00023 -1.42818 D74 0.80627 -0.00258 0.00000 0.00171 0.00172 0.80799 D75 2.87136 -0.00270 0.00000 0.00160 0.00161 2.87297 D76 2.76493 -0.00226 0.00000 0.00134 0.00128 2.76622 D77 -1.28403 -0.00251 0.00000 0.00325 0.00324 -1.28079 D78 0.78106 -0.00262 0.00000 0.00314 0.00312 0.78419 D79 0.01817 -0.00012 0.00000 0.00218 0.00220 0.02037 D80 -3.11349 -0.00009 0.00000 0.00245 0.00248 -3.11101 D81 -0.02698 0.00007 0.00000 0.00004 0.00003 -0.02695 D82 3.10398 0.00018 0.00000 -0.00078 -0.00080 3.10318 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.127021 0.001800 NO RMS Displacement 0.022896 0.001200 NO Predicted change in Energy= 5.369304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034836 -0.164814 0.142978 2 6 0 0.050576 0.058573 1.686880 3 6 0 2.490731 0.076402 0.702234 4 6 0 1.413903 0.041220 -0.440528 5 1 0 -0.405749 -1.155221 -0.084762 6 1 0 -0.715350 0.560858 -0.285048 7 1 0 1.656942 -0.778513 -1.104036 8 1 0 1.473660 0.958430 -1.013789 9 6 0 0.962740 -1.048998 2.111466 10 6 0 2.162728 -1.094126 1.567281 11 1 0 3.487868 0.072946 0.289648 12 1 0 -0.901185 0.015588 2.193363 13 6 0 2.249904 1.293529 1.657983 14 1 0 2.650675 1.010667 2.623049 15 1 0 2.750157 2.200229 1.343704 16 6 0 0.729229 1.470413 1.778781 17 1 0 0.435444 2.050074 2.642866 18 1 0 0.389992 2.008311 0.901210 19 6 0 2.777353 -2.417540 1.836769 20 6 0 0.679359 -2.347067 2.772426 21 8 0 1.829075 -3.120182 2.585661 22 8 0 3.825090 -2.882884 1.524172 23 8 0 -0.280421 -2.748141 3.347249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562316 0.000000 3 C 2.597969 2.631388 0.000000 4 C 1.575365 2.526821 1.570574 0.000000 5 H 1.081825 2.195506 3.244357 2.206619 0.000000 6 H 1.083008 2.174266 3.389451 2.197252 1.755248 7 H 2.189471 3.327212 2.165340 1.082254 2.331420 8 H 2.208019 3.182535 2.181087 1.083270 2.977043 9 C 2.377370 1.496340 2.363729 2.811547 2.589877 10 C 2.778767 2.409192 1.491987 2.425086 3.054513 11 H 3.533764 3.710451 1.079130 2.198976 4.099857 12 H 2.233200 1.078990 3.705706 3.506803 2.608851 13 C 3.105164 2.522498 1.566159 2.582813 4.010739 14 H 3.839854 2.922911 2.141953 3.443099 4.622233 15 H 3.845954 3.462975 2.233702 3.103285 4.822789 16 C 2.435902 1.569174 2.491006 2.727032 3.413930 17 H 3.372882 2.242344 3.447556 3.807912 4.292024 18 H 2.340485 2.129309 2.860939 2.591930 3.407826 19 C 3.981471 3.686315 2.754826 3.618090 3.926559 20 C 3.490888 2.713095 3.666055 4.070201 3.280469 21 O 4.263222 3.751713 3.768717 4.395981 3.998333 22 O 4.918804 4.788069 3.348651 4.268987 4.844944 23 O 4.123257 3.277809 4.759562 4.999852 3.785737 6 7 8 9 10 6 H 0.000000 7 H 2.844719 0.000000 8 H 2.341131 1.748916 0.000000 9 C 3.339297 3.300687 3.749404 0.000000 10 C 3.801766 2.737036 3.368934 1.318387 0.000000 11 H 4.270290 2.453493 2.557355 3.309691 2.179541 12 H 2.544479 4.248229 4.100569 2.148084 3.318283 13 C 3.620070 3.503386 2.802358 2.711065 2.390967 14 H 4.470960 4.252039 3.822915 2.711654 2.404764 15 H 4.165346 4.007425 2.954536 3.787056 3.353779 16 C 2.678337 3.772129 2.935090 2.551987 2.945591 17 H 3.480627 4.851004 3.954833 3.188209 3.745182 18 H 2.173502 3.659585 2.437993 3.337649 3.634743 19 C 5.056870 3.548248 4.606785 2.289363 1.483850 20 C 4.444028 4.294530 5.088482 1.483966 2.285305 21 O 5.316495 4.373432 5.451370 2.294602 2.292013 22 O 5.978983 4.004588 5.169735 3.449797 2.442327 23 O 4.932770 5.238965 5.986161 2.441249 3.445726 11 12 13 14 15 11 H 0.000000 12 H 4.784476 0.000000 13 C 2.212401 3.442256 0.000000 14 H 2.650466 3.713559 1.082581 0.000000 15 H 2.486077 4.338994 1.082187 1.749765 0.000000 16 C 3.432276 2.224105 1.535686 2.148513 2.192276 17 H 4.331739 2.475432 2.198777 2.447041 2.658621 18 H 3.703577 2.703283 2.131406 3.011762 2.408944 19 C 3.016776 4.424806 3.752625 3.519500 4.644097 20 C 4.461880 2.900960 4.118560 3.896509 5.196860 21 O 4.268412 4.176274 4.529738 4.211928 5.540543 22 O 3.220978 5.584499 4.465596 4.212662 5.198662 23 O 5.613151 3.058595 5.058781 4.821248 6.138808 16 17 18 19 20 16 C 0.000000 17 H 1.081184 0.000000 18 H 1.083765 1.742749 0.000000 19 C 4.394809 5.108219 5.114970 0.000000 20 C 3.944993 4.405806 4.749158 2.298260 0.000000 21 O 4.788974 5.355093 5.586571 1.397776 1.398011 22 O 5.347932 6.088945 6.009307 1.188283 3.426494 23 O 4.612557 4.902192 5.390399 3.426489 1.188469 21 22 23 21 O 0.000000 22 O 2.273136 0.000000 23 O 2.273412 4.494106 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 -1.531849 0.773483 1.383775 2 6 0 -1.113508 1.290377 -0.029960 3 6 0 -1.068068 -1.340515 -0.053363 4 6 0 -1.680712 -0.791694 1.284607 5 1 0 -0.795689 1.045071 2.128526 6 1 0 -2.478406 1.220733 1.661086 7 1 0 -1.156576 -1.258163 2.108599 8 1 0 -2.721286 -1.086408 1.346438 9 6 0 0.218538 0.635444 -0.219028 10 6 0 0.266022 -0.680638 -0.157244 11 1 0 -1.043814 -2.419366 -0.049762 12 1 0 -1.050827 2.364757 -0.107416 13 6 0 -1.835831 -0.769923 -1.293451 14 1 0 -1.129692 -0.759038 -2.113958 15 1 0 -2.684919 -1.369665 -1.594263 16 6 0 -2.226542 0.674703 -0.948877 17 1 0 -2.464972 1.270281 -1.819163 18 1 0 -3.117179 0.636393 -0.332560 19 6 0 1.677549 -1.117703 -0.021676 20 6 0 1.595960 1.177296 -0.112905 21 8 0 2.430641 0.059843 -0.017818 22 8 0 2.166752 -2.195781 0.080524 23 8 0 2.006859 2.292240 -0.090054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871170 0.8023544 0.6131499 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3068668060 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698907785 A.U. after 13 cycles Convg = 0.2479D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002858083 0.001081758 -0.001915254 2 6 0.000728765 0.000716386 0.000665150 3 6 0.002227083 0.000818573 0.002357039 4 6 -0.000681367 -0.000869352 -0.000686375 5 1 0.000462258 -0.000086911 0.000090089 6 1 -0.000227618 -0.000786176 -0.000575479 7 1 0.000023291 0.000887233 -0.001127709 8 1 -0.000675861 -0.000021833 0.000637238 9 6 -0.001819594 -0.002479314 -0.002703917 10 6 -0.005144264 -0.001991814 -0.004757024 11 1 0.000582340 -0.002553752 0.001331294 12 1 -0.001778907 0.000550681 -0.003298358 13 6 0.001274115 -0.002625957 0.001725717 14 1 0.002623768 0.004666818 0.000276460 15 1 -0.002482877 -0.000427892 -0.005213179 16 6 -0.001074334 0.000142703 -0.001366335 17 1 0.002322551 -0.004688479 0.003972456 18 1 -0.001953638 0.004431732 0.004262799 19 6 0.002162273 0.001695191 0.003104237 20 6 0.000676171 0.001682067 0.003556335 21 8 0.000244477 0.000230600 0.000463965 22 8 -0.000199469 -0.000185878 -0.000389548 23 8 -0.000147245 -0.000186385 -0.000409602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005213179 RMS 0.002152919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002709719 RMS 0.001006727 Search for a saddle point. Step number 97 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 Eigenvalues --- 0.00491 0.00534 0.00663 0.01511 0.01518 Eigenvalues --- 0.02093 0.02271 0.02495 0.03153 0.03292 Eigenvalues --- 0.04569 0.04676 0.04752 0.04848 0.04949 Eigenvalues --- 0.04993 0.05236 0.05829 0.05861 0.06956 Eigenvalues --- 0.07767 0.07775 0.08282 0.08302 0.09012 Eigenvalues --- 0.09207 0.09399 0.09820 0.11002 0.11271 Eigenvalues --- 0.11680 0.13017 0.14407 0.15167 0.21449 Eigenvalues --- 0.22102 0.23099 0.23408 0.24013 0.25108 Eigenvalues --- 0.25594 0.26317 0.27521 0.27827 0.28824 Eigenvalues --- 0.29905 0.33790 0.35209 0.36216 0.36818 Eigenvalues --- 0.36987 0.37128 0.37394 0.37651 0.37806 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59510 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00591 -0.01040 0.00024 0.00068 0.00029 R6 R7 R8 R9 R10 1 -0.00046 -0.00224 -0.00127 -0.00252 -0.00044 R11 R12 R13 R14 R15 1 0.00550 -0.00153 0.00049 -0.00027 -0.00016 R16 R17 R18 R19 R20 1 -0.00094 -0.00058 0.00017 0.00700 -0.00008 R21 R22 R23 R24 R25 1 0.00003 0.00081 0.00002 -0.00012 0.00004 A1 A2 A3 A4 A5 1 -0.00694 -0.02797 0.03335 -0.00998 0.00867 A6 A7 A8 A9 A10 1 0.00371 -0.02279 0.00231 0.01983 0.00932 A11 A12 A13 A14 A15 1 -0.00516 -0.00448 0.04135 0.00761 -0.05096 A16 A17 A18 A19 A20 1 -0.00671 -0.00331 0.01039 -0.00962 0.02009 A21 A22 A23 A24 A25 1 -0.01812 0.04588 -0.03793 0.00176 -0.00974 A26 A27 A28 A29 A30 1 0.00949 -0.00038 0.00987 -0.00304 0.00082 A31 A32 A33 A34 A35 1 0.00698 -0.00165 -0.00792 0.00435 -0.00012 A36 A37 A38 A39 A40 1 -0.00114 0.00212 -0.00362 0.00008 -0.00290 A41 A42 A43 A44 A45 1 0.00774 -0.00253 -0.00060 0.00073 -0.00013 A46 A47 A48 A49 D1 1 -0.00010 0.00022 -0.00009 0.00015 -0.11018 D2 D3 D4 D5 D6 1 -0.10781 -0.11681 -0.14354 -0.14117 -0.15017 D7 D8 D9 D10 D11 1 -0.13498 -0.13261 -0.14161 0.17103 0.23508 D12 D13 D14 D15 D16 1 0.23878 0.21570 0.27974 0.28345 0.21183 D17 D18 D19 D20 D21 1 0.27587 0.27958 -0.01414 -0.01087 -0.02066 D22 D23 D24 D25 D26 1 -0.01738 -0.02323 -0.01995 0.01627 0.02120 D27 D28 D29 D30 D31 1 0.02621 -0.00153 0.00340 0.00841 0.00306 D32 D33 D34 D35 D36 1 0.00799 0.01300 -0.14174 -0.19016 -0.19718 D37 D38 D39 D40 D41 1 -0.11897 -0.16738 -0.17440 -0.13734 -0.18575 D42 D43 D44 D45 D46 1 -0.19277 0.02369 0.08541 -0.01125 0.05048 D47 D48 D49 D50 D51 1 -0.01804 0.04368 0.02315 0.03220 0.02371 D52 D53 D54 D55 D56 1 -0.00228 0.00678 -0.00172 0.00227 0.01132 D57 D58 D59 D60 D61 1 0.00283 0.03213 -0.01289 0.03181 -0.01320 D62 D63 D64 D65 D66 1 0.00477 0.00236 0.00939 0.00698 -0.04817 D67 D68 D69 D70 D71 1 -0.04760 0.01213 0.01270 0.01318 0.00786 D72 D73 D74 D75 D76 1 0.00810 0.00921 0.00390 0.00414 0.00455 D77 D78 D79 D80 D81 1 -0.00076 -0.00052 -0.00595 -0.00646 -0.00146 D82 1 0.00068 RFO step: Lambda0=5.533926605D-03 Lambda=-9.32536288D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.02337331 RMS(Int)= 0.00046280 Iteration 2 RMS(Cart)= 0.00052497 RMS(Int)= 0.00007537 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95235 0.00202 0.00000 -0.00169 -0.00168 2.95067 R2 2.97701 -0.00099 0.00000 0.00173 0.00177 2.97877 R3 2.04435 -0.00010 0.00000 -0.00007 -0.00007 2.04429 R4 2.04659 -0.00016 0.00000 -0.00024 -0.00024 2.04635 R5 2.82767 0.00013 0.00000 -0.00081 -0.00081 2.82687 R6 2.03900 0.00000 0.00000 0.00020 0.00020 2.03919 R7 2.96531 0.00036 0.00000 -0.00007 -0.00009 2.96522 R8 2.96795 0.00141 0.00000 -0.00051 -0.00050 2.96745 R9 2.81945 0.00004 0.00000 0.00069 0.00069 2.82013 R10 2.03926 0.00004 0.00000 0.00019 0.00019 2.03945 R11 2.95961 0.00055 0.00000 -0.00252 -0.00252 2.95709 R12 2.04516 0.00002 0.00000 0.00043 0.00043 2.04560 R13 2.04708 -0.00039 0.00000 -0.00016 -0.00016 2.04693 R14 2.49139 0.00015 0.00000 -0.00019 -0.00020 2.49119 R15 2.80429 -0.00002 0.00000 0.00001 0.00001 2.80430 R16 2.80407 -0.00007 0.00000 0.00027 0.00026 2.80433 R17 2.04578 0.00000 0.00000 0.00020 0.00020 2.04598 R18 2.04504 0.00001 0.00000 0.00005 0.00005 2.04508 R19 2.90203 0.00073 0.00000 -0.00023 -0.00025 2.90177 R20 2.04314 0.00003 0.00000 0.00008 0.00008 2.04322 R21 2.04802 -0.00064 0.00000 -0.00003 -0.00003 2.04799 R22 2.64141 -0.00002 0.00000 -0.00018 -0.00017 2.64124 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64186 0.00002 0.00000 0.00013 0.00014 2.64200 R25 2.24588 -0.00002 0.00000 -0.00003 -0.00003 2.24585 A1 1.87240 0.00032 0.00000 0.00359 0.00314 1.87554 A2 1.93658 -0.00014 0.00000 0.00732 0.00742 1.94400 A3 1.90615 0.00031 0.00000 -0.00990 -0.00976 1.89639 A4 1.93591 -0.00040 0.00000 0.00245 0.00253 1.93844 A5 1.92179 0.00000 0.00000 -0.00231 -0.00219 1.91960 A6 1.89104 -0.00008 0.00000 -0.00138 -0.00143 1.88961 A7 1.78022 0.00026 0.00000 0.00906 0.00897 1.78919 A8 1.99320 -0.00017 0.00000 -0.00227 -0.00215 1.99105 A9 1.78254 0.00097 0.00000 -0.00363 -0.00373 1.77881 A10 1.95523 0.00022 0.00000 -0.00199 -0.00199 1.95324 A11 1.96677 -0.00093 0.00000 -0.00113 -0.00106 1.96572 A12 1.97126 -0.00027 0.00000 0.00053 0.00052 1.97178 A13 1.82715 0.00033 0.00000 -0.01013 -0.01024 1.81692 A14 1.93400 0.00004 0.00000 -0.00156 -0.00146 1.93254 A15 1.93478 0.00029 0.00000 0.01344 0.01336 1.94814 A16 2.00678 -0.00005 0.00000 0.00072 0.00070 2.00748 A17 1.79474 -0.00074 0.00000 0.00136 0.00146 1.79620 A18 1.95832 0.00012 0.00000 -0.00332 -0.00335 1.95497 A19 1.94330 0.00002 0.00000 0.00241 0.00191 1.94521 A20 1.91191 0.00010 0.00000 -0.00558 -0.00549 1.90642 A21 1.93636 -0.00038 0.00000 0.00503 0.00509 1.94145 A22 1.88502 0.00038 0.00000 -0.01243 -0.01230 1.87272 A23 1.90526 0.00010 0.00000 0.01070 0.01079 1.91604 A24 1.88020 -0.00020 0.00000 -0.00069 -0.00070 1.87950 A25 2.05225 -0.00007 0.00000 0.00214 0.00204 2.05429 A26 2.28821 0.00042 0.00000 -0.00004 0.00000 2.28821 A27 1.90468 -0.00005 0.00000 0.00030 0.00031 1.90499 A28 1.99606 0.00038 0.00000 -0.00155 -0.00164 1.99442 A29 2.36593 -0.00027 0.00000 0.00058 0.00064 2.36656 A30 1.90983 0.00003 0.00000 -0.00023 -0.00023 1.90960 A31 1.85879 0.00004 0.00000 -0.00091 -0.00089 1.85789 A32 1.98539 -0.00033 0.00000 -0.00172 -0.00165 1.98374 A33 1.86480 0.00053 0.00000 0.00457 0.00442 1.86921 A34 1.88249 0.00010 0.00000 -0.00112 -0.00114 1.88135 A35 1.90345 0.00014 0.00000 0.00080 0.00089 1.90434 A36 1.96501 -0.00044 0.00000 -0.00153 -0.00152 1.96349 A37 1.89655 0.00009 0.00000 0.00101 0.00096 1.89751 A38 1.99508 -0.00025 0.00000 -0.00095 -0.00091 1.99416 A39 1.83771 0.00027 0.00000 0.00103 0.00102 1.83873 A40 1.97544 -0.00001 0.00000 -0.00139 -0.00133 1.97411 A41 1.87909 0.00006 0.00000 -0.00067 -0.00070 1.87838 A42 1.87129 -0.00012 0.00000 0.00114 0.00114 1.87243 A43 1.83862 -0.00002 0.00000 0.00009 0.00009 1.83870 A44 2.30058 0.00003 0.00000 -0.00015 -0.00015 2.30043 A45 2.14393 -0.00001 0.00000 0.00007 0.00007 2.14400 A46 1.84127 -0.00001 0.00000 -0.00016 -0.00016 1.84110 A47 2.29807 0.00003 0.00000 0.00012 0.00012 2.29819 A48 2.14377 -0.00002 0.00000 0.00004 0.00004 2.14381 A49 1.92998 0.00006 0.00000 0.00004 0.00005 1.93003 D1 -1.10385 0.00051 0.00000 0.03510 0.03511 -1.06874 D2 3.06650 0.00016 0.00000 0.03278 0.03278 3.09928 D3 0.93262 -0.00007 0.00000 0.03577 0.03578 0.96839 D4 1.01331 0.00014 0.00000 0.04476 0.04475 1.05805 D5 -1.09953 -0.00021 0.00000 0.04244 0.04242 -1.05711 D6 3.04978 -0.00043 0.00000 0.04544 0.04541 3.09519 D7 3.09674 0.00015 0.00000 0.04127 0.04130 3.13804 D8 0.98390 -0.00019 0.00000 0.03895 0.03897 1.02287 D9 -1.14998 -0.00042 0.00000 0.04194 0.04197 -1.10801 D10 0.22057 -0.00034 0.00000 -0.05266 -0.05267 0.16790 D11 2.30442 0.00021 0.00000 -0.07022 -0.07026 2.23416 D12 -1.90520 -0.00021 0.00000 -0.07150 -0.07148 -1.97669 D13 -1.89700 -0.00014 0.00000 -0.06538 -0.06535 -1.96236 D14 0.18684 0.00041 0.00000 -0.08294 -0.08294 0.10390 D15 2.26040 -0.00001 0.00000 -0.08422 -0.08416 2.17624 D16 2.29311 0.00022 0.00000 -0.06372 -0.06376 2.22934 D17 -1.90623 0.00077 0.00000 -0.08128 -0.08135 -1.98758 D18 0.16733 0.00035 0.00000 -0.08256 -0.08257 0.08476 D19 1.01245 -0.00038 0.00000 0.00246 0.00231 1.01476 D20 -1.80070 -0.00165 0.00000 -0.00776 -0.00786 -1.80856 D21 -3.13177 -0.00031 0.00000 0.00431 0.00426 -3.12751 D22 0.33827 -0.00158 0.00000 -0.00591 -0.00592 0.33236 D23 -0.88592 -0.00129 0.00000 0.00237 0.00237 -0.88355 D24 2.58413 -0.00256 0.00000 -0.00785 -0.00781 2.57632 D25 -1.45466 0.00198 0.00000 0.00434 0.00448 -1.45018 D26 2.60349 0.00211 0.00000 0.00610 0.00618 2.60967 D27 0.55443 0.00222 0.00000 0.00455 0.00463 0.55906 D28 0.44223 0.00244 0.00000 0.01243 0.01244 0.45468 D29 -1.78280 0.00257 0.00000 0.01419 0.01414 -1.76866 D30 2.45132 0.00268 0.00000 0.01264 0.01259 2.46391 D31 2.67973 0.00170 0.00000 0.00915 0.00921 2.68893 D32 0.45469 0.00183 0.00000 0.01090 0.01091 0.46560 D33 -1.59437 0.00194 0.00000 0.00935 0.00935 -1.58502 D34 0.82433 -0.00030 0.00000 0.04105 0.04101 0.86533 D35 -1.27545 -0.00068 0.00000 0.05445 0.05442 -1.22102 D36 2.96806 -0.00071 0.00000 0.05638 0.05634 3.02439 D37 2.99757 -0.00013 0.00000 0.03453 0.03453 3.03210 D38 0.89780 -0.00051 0.00000 0.04793 0.04794 0.94574 D39 -1.14188 -0.00054 0.00000 0.04986 0.04985 -1.09203 D40 -1.09928 0.00026 0.00000 0.03894 0.03897 -1.06031 D41 3.08414 -0.00012 0.00000 0.05234 0.05238 3.13652 D42 1.04446 -0.00015 0.00000 0.05427 0.05430 1.09875 D43 -1.06417 0.00050 0.00000 -0.00457 -0.00441 -1.06858 D44 1.89402 0.00161 0.00000 -0.01427 -0.01416 1.87986 D45 3.09280 0.00025 0.00000 0.00416 0.00422 3.09702 D46 -0.23219 0.00136 0.00000 -0.00554 -0.00552 -0.23772 D47 0.95906 0.00065 0.00000 0.00693 0.00696 0.96602 D48 -2.36593 0.00176 0.00000 -0.00277 -0.00278 -2.36872 D49 2.66336 0.00145 0.00000 0.00525 0.00516 2.66853 D50 -1.54858 0.00140 0.00000 0.00228 0.00221 -1.54637 D51 0.63079 0.00101 0.00000 0.00257 0.00245 0.63324 D52 0.71888 0.00133 0.00000 0.01083 0.01084 0.72972 D53 2.79012 0.00128 0.00000 0.00786 0.00789 2.79801 D54 -1.31370 0.00089 0.00000 0.00815 0.00812 -1.30557 D55 -1.44723 0.00181 0.00000 0.01091 0.01090 -1.43634 D56 0.62401 0.00176 0.00000 0.00793 0.00795 0.63196 D57 2.80338 0.00137 0.00000 0.00823 0.00818 2.81156 D58 0.11272 -0.00040 0.00000 -0.01121 -0.01121 0.10151 D59 -2.89305 -0.00118 0.00000 -0.00416 -0.00413 -2.89718 D60 2.99411 0.00069 0.00000 -0.00327 -0.00328 2.99084 D61 -0.01165 -0.00009 0.00000 0.00379 0.00380 -0.00786 D62 2.85792 0.00118 0.00000 0.00662 0.00656 2.86448 D63 -0.27079 0.00106 0.00000 0.00685 0.00681 -0.26398 D64 0.02376 0.00001 0.00000 -0.00322 -0.00322 0.02054 D65 -3.10494 -0.00011 0.00000 -0.00299 -0.00297 -3.10791 D66 -2.96926 -0.00096 0.00000 0.00652 0.00656 -2.96271 D67 0.16081 -0.00099 0.00000 0.00672 0.00676 0.16757 D68 -0.00476 0.00013 0.00000 -0.00295 -0.00297 -0.00773 D69 3.12532 0.00011 0.00000 -0.00275 -0.00277 3.12255 D70 0.57449 -0.00193 0.00000 -0.01588 -0.01593 0.55857 D71 2.81067 -0.00220 0.00000 -0.01739 -0.01739 2.79328 D72 -1.40754 -0.00232 0.00000 -0.01724 -0.01723 -1.42477 D73 -1.42818 -0.00232 0.00000 -0.01759 -0.01763 -1.44581 D74 0.80799 -0.00259 0.00000 -0.01910 -0.01909 0.78890 D75 2.87297 -0.00271 0.00000 -0.01895 -0.01893 2.85404 D76 2.76622 -0.00226 0.00000 -0.01576 -0.01583 2.75039 D77 -1.28079 -0.00253 0.00000 -0.01727 -0.01729 -1.29808 D78 0.78419 -0.00265 0.00000 -0.01712 -0.01713 0.76705 D79 0.02037 -0.00013 0.00000 0.00084 0.00085 0.02122 D80 -3.11101 -0.00010 0.00000 0.00066 0.00068 -3.11034 D81 -0.02695 0.00008 0.00000 0.00130 0.00128 -0.02567 D82 3.10318 0.00018 0.00000 0.00109 0.00106 3.10425 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.113599 0.001800 NO RMS Displacement 0.023348 0.001200 NO Predicted change in Energy=-1.454250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038310 -0.145997 0.139934 2 6 0 0.049175 0.055471 1.685836 3 6 0 2.489755 0.082454 0.703703 4 6 0 1.417410 0.019231 -0.441701 5 1 0 -0.448703 -1.115503 -0.108874 6 1 0 -0.690008 0.614345 -0.272136 7 1 0 1.654681 -0.838627 -1.057781 8 1 0 1.493334 0.902487 -1.064105 9 6 0 0.963244 -1.051729 2.105768 10 6 0 2.166807 -1.089584 1.569232 11 1 0 3.487724 0.085262 0.292866 12 1 0 -0.903048 0.005016 2.190981 13 6 0 2.244413 1.299132 1.656686 14 1 0 2.656630 1.022855 2.618952 15 1 0 2.735421 2.208428 1.335324 16 6 0 0.724097 1.468132 1.790843 17 1 0 0.435635 2.034327 2.665633 18 1 0 0.377151 2.017078 0.923203 19 6 0 2.785040 -2.411721 1.837499 20 6 0 0.682752 -2.351685 2.764254 21 8 0 1.836437 -3.119770 2.580695 22 8 0 3.835714 -2.872340 1.527783 23 8 0 -0.277470 -2.757508 3.334961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561427 0.000000 3 C 2.600219 2.630921 0.000000 4 C 1.576299 2.529781 1.570309 0.000000 5 H 1.081790 2.200010 3.275655 2.209246 0.000000 6 H 1.082881 2.166192 3.368392 2.196389 1.754210 7 H 2.186430 3.302196 2.156053 1.082484 2.324072 8 H 2.212456 3.219505 2.188711 1.083187 2.959098 9 C 2.384945 1.495913 2.362709 2.800503 2.627223 10 C 2.792093 2.410210 1.492350 2.415557 3.107668 11 H 3.536917 3.710105 1.079230 2.197761 4.135056 12 H 2.231002 1.079094 3.705281 3.509379 2.598331 13 C 3.098347 2.523215 1.564825 2.593320 4.024989 14 H 3.843754 2.933490 2.140182 3.451163 4.653676 15 H 3.829603 3.460347 2.231381 3.112484 4.824196 16 C 2.431496 1.569126 2.493898 2.750318 3.414608 17 H 3.370103 2.241702 3.446504 3.831451 4.289682 18 H 2.337736 2.130042 2.872985 2.633722 3.400041 19 C 3.998317 3.687140 2.755648 3.602040 3.990695 20 C 3.503148 2.712712 3.665537 4.054517 3.326139 21 O 4.279640 3.751964 3.768841 4.377646 4.058662 22 O 4.936308 4.789044 3.349854 4.253028 4.911350 23 O 4.133447 3.277065 4.758827 4.984583 3.819097 6 7 8 9 10 6 H 0.000000 7 H 2.868089 0.000000 8 H 2.340347 1.748586 0.000000 9 C 3.341178 3.245233 3.761390 0.000000 10 C 3.802026 2.688205 3.369922 1.318282 0.000000 11 H 4.248836 2.457207 2.546924 3.309435 2.180412 12 H 2.546294 4.219972 4.140494 2.146396 3.317941 13 C 3.577725 3.505157 2.850289 2.714704 2.391577 14 H 4.441313 4.241153 3.864279 2.726685 2.409199 15 H 4.105922 4.022374 3.000920 3.789831 3.354835 16 C 2.642826 3.781769 3.010383 2.550699 2.944899 17 H 3.451653 4.858369 4.038655 3.180497 3.736024 18 H 2.129630 3.702895 2.537237 3.340589 3.643016 19 C 5.067899 3.483530 4.590402 2.289211 1.483990 20 C 4.461106 4.223972 5.089500 1.483969 2.285475 21 O 5.335277 4.298274 5.438827 2.294518 2.292129 22 O 5.989895 3.946902 5.143341 3.449605 2.442374 23 O 4.954869 5.168316 5.990250 2.441304 3.445904 11 12 13 14 15 11 H 0.000000 12 H 4.784157 0.000000 13 C 2.208916 3.444810 0.000000 14 H 2.642059 3.726991 1.082686 0.000000 15 H 2.482038 4.338851 1.082211 1.749140 0.000000 16 C 3.434225 2.224504 1.535551 2.149121 2.191109 17 H 4.329449 2.476988 2.197763 2.440916 2.662527 18 H 3.715495 2.700844 2.130752 3.009994 2.401644 19 C 3.019036 4.423524 3.754385 3.524695 4.647625 20 C 4.462548 2.897834 4.122373 3.912138 5.200954 21 O 4.270027 4.173840 4.532872 4.223212 5.545161 22 O 3.223899 5.583447 4.466547 4.213482 5.202104 23 O 5.613587 3.054763 5.062887 4.838672 6.143010 16 17 18 19 20 16 C 0.000000 17 H 1.081224 0.000000 18 H 1.083748 1.743496 0.000000 19 C 4.393509 5.096357 5.123292 0.000000 20 C 3.942111 4.394075 4.750678 2.298281 0.000000 21 O 4.786440 5.341739 5.591421 1.397684 1.398084 22 O 5.347061 6.077057 6.019434 1.188280 3.426531 23 O 4.609063 4.890623 5.389041 3.426503 1.188455 21 22 23 21 O 0.000000 22 O 2.273093 0.000000 23 O 2.273489 4.494147 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 -1.553451 0.773686 1.377303 2 6 0 -1.118043 1.287030 -0.031580 3 6 0 -1.065094 -1.343284 -0.051362 4 6 0 -1.654770 -0.797340 1.297749 5 1 0 -0.852775 1.079869 2.142531 6 1 0 -2.521961 1.195424 1.615541 7 1 0 -1.075731 -1.233126 2.101848 8 1 0 -2.679064 -1.130725 1.411640 9 6 0 0.215733 0.635289 -0.216057 10 6 0 0.267710 -0.680780 -0.160126 11 1 0 -1.039612 -2.422208 -0.048185 12 1 0 -1.055300 2.361542 -0.108607 13 6 0 -1.838410 -0.778544 -1.288993 14 1 0 -1.137782 -0.778581 -2.114420 15 1 0 -2.691166 -1.378441 -1.579014 16 6 0 -2.224595 0.670197 -0.957441 17 1 0 -2.449646 1.260748 -1.834736 18 1 0 -3.122135 0.639887 -0.350799 19 6 0 1.680807 -1.113259 -0.024679 20 6 0 1.591456 1.181660 -0.111038 21 8 0 2.429899 0.066717 -0.018558 22 8 0 2.173516 -2.189901 0.075765 23 8 0 1.998724 2.297894 -0.087013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851703 0.8025011 0.6132509 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1532079698 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699069079 A.U. after 12 cycles Convg = 0.6911D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002853644 0.001504529 -0.002101006 2 6 0.000577621 0.000855204 0.000699311 3 6 0.002428587 0.000609008 0.002370936 4 6 -0.000804515 -0.001334424 -0.000683607 5 1 0.000997369 -0.000449740 0.000562831 6 1 -0.000608601 -0.001305222 -0.001011172 7 1 0.000016311 0.001311685 -0.001864124 8 1 -0.000791902 0.000497417 0.001328630 9 6 -0.001906095 -0.002508646 -0.002482459 10 6 -0.005345434 -0.001935018 -0.004756259 11 1 0.000583350 -0.002845680 0.001298125 12 1 -0.001772649 0.000845215 -0.003263664 13 6 0.001469243 -0.002319648 0.001541953 14 1 0.002504038 0.004536014 0.000223537 15 1 -0.002466942 -0.000444520 -0.005051094 16 6 -0.000905673 0.000101264 -0.001200493 17 1 0.002321265 -0.004595434 0.003777444 18 1 -0.001917075 0.004238353 0.004298846 19 6 0.002200330 0.001740022 0.003162190 20 6 0.000666556 0.001642747 0.003481657 21 8 0.000241639 0.000232906 0.000467100 22 8 -0.000202932 -0.000191250 -0.000396990 23 8 -0.000138132 -0.000184785 -0.000401690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345434 RMS 0.002170142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002651092 RMS 0.001011772 Search for a saddle point. Step number 98 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 Eigenvalues --- 0.00452 0.00520 0.00669 0.01511 0.01518 Eigenvalues --- 0.02089 0.02268 0.02494 0.03153 0.03293 Eigenvalues --- 0.04563 0.04676 0.04753 0.04854 0.04950 Eigenvalues --- 0.04992 0.05232 0.05830 0.05864 0.06956 Eigenvalues --- 0.07769 0.07775 0.08282 0.08303 0.09016 Eigenvalues --- 0.09205 0.09400 0.09822 0.10999 0.11275 Eigenvalues --- 0.11681 0.13027 0.14413 0.15174 0.21447 Eigenvalues --- 0.22116 0.23100 0.23456 0.24029 0.25185 Eigenvalues --- 0.25597 0.26334 0.27538 0.27843 0.28897 Eigenvalues --- 0.29919 0.33796 0.35215 0.36217 0.36818 Eigenvalues --- 0.36988 0.37128 0.37394 0.37655 0.37806 Eigenvalues --- 0.37846 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59546 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00484 -0.00295 0.00019 0.00088 0.00361 R6 R7 R8 R9 R10 1 -0.00072 0.00194 0.00302 -0.00209 -0.00069 R11 R12 R13 R14 R15 1 0.00944 -0.00137 0.00052 0.00100 0.00000 R16 R17 R18 R19 R20 1 -0.00081 -0.00068 -0.00027 -0.00264 -0.00032 R21 R22 R23 R24 R25 1 0.00019 0.00048 0.00001 -0.00054 0.00012 A1 A2 A3 A4 A5 1 -0.01165 -0.02210 0.03047 -0.00709 0.00597 A6 A7 A8 A9 A10 1 0.00544 -0.03262 0.00919 0.00832 0.00508 A11 A12 A13 A14 A15 1 0.00795 -0.00015 0.02960 0.00305 -0.03962 A16 A17 A18 A19 A20 1 -0.00009 -0.00574 0.01140 -0.00376 0.01667 A21 A22 A23 A24 A25 1 -0.01587 0.03666 -0.03380 0.00268 -0.00498 A26 A27 A28 A29 A30 1 -0.00421 -0.00123 0.00313 -0.00113 0.00073 A31 A32 A33 A34 A35 1 0.00136 0.00867 -0.01808 0.00349 -0.00378 A36 A37 A38 A39 A40 1 0.00770 -0.00565 0.00618 -0.00486 0.00817 A41 A42 A43 A44 A45 1 -0.00077 -0.00433 -0.00017 0.00041 -0.00026 A46 A47 A48 A49 D1 1 0.00078 -0.00064 -0.00013 -0.00026 -0.11816 D2 D3 D4 D5 D6 1 -0.10779 -0.11796 -0.14814 -0.13776 -0.14793 D7 D8 D9 D10 D11 1 -0.13539 -0.12502 -0.13519 0.17401 0.22758 D12 D13 D14 D15 D16 1 0.23176 0.21321 0.26678 0.27097 0.20706 D17 D18 D19 D20 D21 1 0.26063 0.26481 -0.00376 0.04184 -0.01034 D22 D23 D24 D25 D26 1 0.03526 0.00053 0.04613 -0.03210 -0.04314 D27 D28 D29 D30 D31 1 -0.03804 -0.06222 -0.07326 -0.06816 -0.04844 D32 D33 D34 D35 D36 1 -0.05948 -0.05438 -0.13083 -0.17204 -0.17782 D37 D38 D39 D40 D41 1 -0.11066 -0.15186 -0.15764 -0.12305 -0.16425 D42 D43 D44 D45 D46 1 -0.17003 0.00931 0.03020 -0.01514 0.00575 D47 D48 D49 D50 D51 1 -0.02522 -0.00432 -0.03766 -0.02749 -0.02522 D52 D53 D54 D55 D56 1 -0.05288 -0.04271 -0.04044 -0.05534 -0.04517 D57 D58 D59 D60 D61 1 -0.04290 0.03943 0.02426 0.00292 -0.01225 D62 D63 D64 D65 D66 1 -0.03210 -0.03222 0.01103 0.01091 -0.01144 D67 D68 D69 D70 D71 1 -0.01249 0.00895 0.00789 0.07380 0.08369 D72 D73 D74 D75 D76 1 0.08266 0.08357 0.09346 0.09243 0.07687 D77 D78 D79 D80 D81 1 0.08675 0.08572 -0.00170 -0.00077 -0.00520 D82 1 -0.00510 RFO step: Lambda0=4.933849115D-03 Lambda=-9.41017346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.02312857 RMS(Int)= 0.00047487 Iteration 2 RMS(Cart)= 0.00053768 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95067 0.00217 0.00000 0.00162 0.00164 2.95231 R2 2.97877 -0.00107 0.00000 -0.00217 -0.00213 2.97664 R3 2.04429 -0.00010 0.00000 0.00006 0.00006 2.04435 R4 2.04635 -0.00017 0.00000 0.00024 0.00024 2.04659 R5 2.82687 0.00015 0.00000 0.00050 0.00050 2.82737 R6 2.03919 0.00000 0.00000 -0.00017 -0.00017 2.03902 R7 2.96522 0.00038 0.00000 -0.00010 -0.00012 2.96510 R8 2.96745 0.00152 0.00000 0.00011 0.00011 2.96757 R9 2.82013 0.00005 0.00000 -0.00071 -0.00072 2.81941 R10 2.03945 0.00004 0.00000 -0.00016 -0.00016 2.03929 R11 2.95709 0.00061 0.00000 0.00220 0.00220 2.95930 R12 2.04560 0.00003 0.00000 -0.00045 -0.00045 2.04515 R13 2.04693 -0.00041 0.00000 0.00015 0.00015 2.04707 R14 2.49119 0.00018 0.00000 0.00007 0.00005 2.49124 R15 2.80430 -0.00002 0.00000 -0.00003 -0.00003 2.80426 R16 2.80433 -0.00008 0.00000 -0.00027 -0.00027 2.80406 R17 2.04598 -0.00001 0.00000 -0.00019 -0.00019 2.04579 R18 2.04508 0.00001 0.00000 0.00000 0.00000 2.04508 R19 2.90177 0.00076 0.00000 0.00092 0.00090 2.90267 R20 2.04322 0.00003 0.00000 -0.00005 -0.00005 2.04316 R21 2.04799 -0.00068 0.00000 0.00002 0.00002 2.04801 R22 2.64124 -0.00002 0.00000 0.00021 0.00022 2.64146 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64200 0.00002 0.00000 -0.00009 -0.00008 2.64191 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87554 0.00030 0.00000 -0.00225 -0.00269 1.87286 A2 1.94400 -0.00016 0.00000 -0.00791 -0.00781 1.93619 A3 1.89639 0.00038 0.00000 0.00966 0.00979 1.90618 A4 1.93844 -0.00044 0.00000 -0.00276 -0.00268 1.93576 A5 1.91960 0.00002 0.00000 0.00219 0.00230 1.92190 A6 1.88961 -0.00008 0.00000 0.00143 0.00139 1.89099 A7 1.78919 0.00022 0.00000 -0.00814 -0.00822 1.78097 A8 1.99105 -0.00015 0.00000 0.00148 0.00160 1.99265 A9 1.77881 0.00103 0.00000 0.00468 0.00457 1.78338 A10 1.95324 0.00023 0.00000 0.00231 0.00230 1.95554 A11 1.96572 -0.00097 0.00000 0.00003 0.00011 1.96582 A12 1.97178 -0.00028 0.00000 -0.00080 -0.00082 1.97096 A13 1.81692 0.00039 0.00000 0.01126 0.01114 1.82806 A14 1.93254 0.00004 0.00000 0.00157 0.00167 1.93421 A15 1.94814 0.00025 0.00000 -0.01398 -0.01407 1.93407 A16 2.00748 -0.00005 0.00000 -0.00118 -0.00121 2.00626 A17 1.79620 -0.00080 0.00000 -0.00144 -0.00132 1.79487 A18 1.95497 0.00015 0.00000 0.00336 0.00333 1.95830 A19 1.94521 0.00002 0.00000 -0.00162 -0.00212 1.94309 A20 1.90642 0.00013 0.00000 0.00562 0.00571 1.91213 A21 1.94145 -0.00043 0.00000 -0.00530 -0.00524 1.93621 A22 1.87272 0.00045 0.00000 0.01264 0.01277 1.88549 A23 1.91604 0.00007 0.00000 -0.01114 -0.01105 1.90499 A24 1.87950 -0.00021 0.00000 0.00067 0.00066 1.88016 A25 2.05429 -0.00008 0.00000 -0.00227 -0.00235 2.05194 A26 2.28821 0.00043 0.00000 0.00118 0.00123 2.28944 A27 1.90499 -0.00006 0.00000 -0.00023 -0.00021 1.90478 A28 1.99442 0.00040 0.00000 0.00225 0.00216 1.99658 A29 2.36656 -0.00028 0.00000 -0.00064 -0.00061 2.36595 A30 1.90960 0.00003 0.00000 0.00025 0.00025 1.90984 A31 1.85789 0.00003 0.00000 0.00140 0.00141 1.85930 A32 1.98374 -0.00032 0.00000 0.00077 0.00084 1.98458 A33 1.86921 0.00051 0.00000 -0.00364 -0.00378 1.86544 A34 1.88135 0.00010 0.00000 0.00123 0.00121 1.88256 A35 1.90434 0.00014 0.00000 -0.00055 -0.00047 1.90387 A36 1.96349 -0.00043 0.00000 0.00080 0.00079 1.96428 A37 1.89751 0.00008 0.00000 -0.00032 -0.00035 1.89716 A38 1.99416 -0.00025 0.00000 0.00014 0.00017 1.99433 A39 1.83873 0.00026 0.00000 -0.00062 -0.00063 1.83810 A40 1.97411 0.00002 0.00000 0.00054 0.00059 1.97470 A41 1.87838 0.00005 0.00000 0.00129 0.00125 1.87963 A42 1.87243 -0.00013 0.00000 -0.00104 -0.00105 1.87138 A43 1.83870 -0.00002 0.00000 -0.00014 -0.00014 1.83857 A44 2.30043 0.00003 0.00000 0.00019 0.00019 2.30062 A45 2.14400 -0.00001 0.00000 -0.00006 -0.00006 2.14394 A46 1.84110 -0.00001 0.00000 0.00008 0.00007 1.84117 A47 2.29819 0.00004 0.00000 -0.00004 -0.00004 2.29816 A48 2.14381 -0.00003 0.00000 -0.00003 -0.00003 2.14378 A49 1.93003 0.00006 0.00000 0.00000 0.00000 1.93003 D1 -1.06874 0.00038 0.00000 -0.03471 -0.03469 -1.10344 D2 3.09928 0.00003 0.00000 -0.03296 -0.03295 3.06633 D3 0.96839 -0.00023 0.00000 -0.03585 -0.03584 0.93255 D4 1.05805 -0.00006 0.00000 -0.04445 -0.04447 1.01359 D5 -1.05711 -0.00041 0.00000 -0.04270 -0.04272 -1.09983 D6 3.09519 -0.00067 0.00000 -0.04559 -0.04561 3.04958 D7 3.13804 -0.00002 0.00000 -0.04132 -0.04129 3.09674 D8 1.02287 -0.00037 0.00000 -0.03957 -0.03955 0.98332 D9 -1.10801 -0.00062 0.00000 -0.04247 -0.04244 -1.15045 D10 0.16790 -0.00011 0.00000 0.05266 0.05264 0.22054 D11 2.23416 0.00053 0.00000 0.07086 0.07082 2.30498 D12 -1.97669 0.00010 0.00000 0.07202 0.07204 -1.90465 D13 -1.96236 0.00015 0.00000 0.06558 0.06560 -1.89676 D14 0.10390 0.00080 0.00000 0.08377 0.08378 0.18768 D15 2.17624 0.00037 0.00000 0.08494 0.08500 2.26124 D16 2.22934 0.00052 0.00000 0.06414 0.06409 2.29344 D17 -1.98758 0.00117 0.00000 0.08233 0.08227 -1.90531 D18 0.08476 0.00074 0.00000 0.08349 0.08349 0.16825 D19 1.01476 -0.00041 0.00000 -0.00280 -0.00295 1.01181 D20 -1.80856 -0.00162 0.00000 0.00304 0.00294 -1.80562 D21 -3.12751 -0.00033 0.00000 -0.00487 -0.00493 -3.13243 D22 0.33236 -0.00155 0.00000 0.00097 0.00097 0.33332 D23 -0.88355 -0.00133 0.00000 -0.00398 -0.00399 -0.88754 D24 2.57632 -0.00255 0.00000 0.00186 0.00190 2.57822 D25 -1.45018 0.00200 0.00000 -0.00150 -0.00136 -1.45154 D26 2.60967 0.00210 0.00000 -0.00207 -0.00199 2.60768 D27 0.55906 0.00223 0.00000 -0.00047 -0.00039 0.55866 D28 0.45468 0.00243 0.00000 -0.00839 -0.00838 0.44630 D29 -1.76866 0.00252 0.00000 -0.00896 -0.00901 -1.77767 D30 2.46391 0.00265 0.00000 -0.00736 -0.00741 2.45650 D31 2.68893 0.00168 0.00000 -0.00586 -0.00579 2.68314 D32 0.46560 0.00178 0.00000 -0.00643 -0.00643 0.45917 D33 -1.58502 0.00190 0.00000 -0.00483 -0.00483 -1.58985 D34 0.86533 -0.00049 0.00000 -0.04185 -0.04188 0.82345 D35 -1.22102 -0.00094 0.00000 -0.05571 -0.05574 -1.27676 D36 3.02439 -0.00098 0.00000 -0.05768 -0.05772 2.96667 D37 3.03210 -0.00028 0.00000 -0.03533 -0.03532 2.99678 D38 0.94574 -0.00073 0.00000 -0.04919 -0.04918 0.89656 D39 -1.09203 -0.00077 0.00000 -0.05116 -0.05116 -1.14319 D40 -1.06031 0.00013 0.00000 -0.04019 -0.04015 -1.10046 D41 3.13652 -0.00033 0.00000 -0.05405 -0.05401 3.08251 D42 1.09875 -0.00037 0.00000 -0.05602 -0.05599 1.04276 D43 -1.06858 0.00054 0.00000 0.00517 0.00532 -1.06326 D44 1.87986 0.00168 0.00000 0.01948 0.01959 1.89945 D45 3.09702 0.00024 0.00000 -0.00398 -0.00391 3.09311 D46 -0.23772 0.00138 0.00000 0.01033 0.01035 -0.22736 D47 0.96602 0.00065 0.00000 -0.00648 -0.00644 0.95958 D48 -2.36872 0.00178 0.00000 0.00784 0.00783 -2.36089 D49 2.66853 0.00141 0.00000 -0.00062 -0.00071 2.66782 D50 -1.54637 0.00137 0.00000 0.00227 0.00220 -1.54417 D51 0.63324 0.00099 0.00000 0.00109 0.00096 0.63420 D52 0.72972 0.00127 0.00000 -0.00721 -0.00721 0.72251 D53 2.79801 0.00123 0.00000 -0.00433 -0.00430 2.79371 D54 -1.30557 0.00085 0.00000 -0.00550 -0.00554 -1.31111 D55 -1.43634 0.00176 0.00000 -0.00671 -0.00672 -1.44305 D56 0.63196 0.00173 0.00000 -0.00382 -0.00381 0.62814 D57 2.81156 0.00134 0.00000 -0.00500 -0.00505 2.80651 D58 0.10151 -0.00036 0.00000 0.01075 0.01077 0.11228 D59 -2.89718 -0.00116 0.00000 0.00033 0.00036 -2.89683 D60 2.99084 0.00069 0.00000 0.00647 0.00646 2.99730 D61 -0.00786 -0.00011 0.00000 -0.00396 -0.00395 -0.01181 D62 2.86448 0.00115 0.00000 -0.00272 -0.00278 2.86170 D63 -0.26398 0.00103 0.00000 -0.00320 -0.00325 -0.26723 D64 0.02054 0.00003 0.00000 0.00307 0.00307 0.02361 D65 -3.10791 -0.00009 0.00000 0.00258 0.00260 -3.10531 D66 -2.96271 -0.00098 0.00000 -0.01061 -0.01056 -2.97327 D67 0.16757 -0.00101 0.00000 -0.01062 -0.01057 0.15700 D68 -0.00773 0.00015 0.00000 0.00338 0.00337 -0.00436 D69 3.12255 0.00011 0.00000 0.00338 0.00336 3.12591 D70 0.55857 -0.00188 0.00000 0.01195 0.01190 0.57047 D71 2.79328 -0.00213 0.00000 0.01229 0.01230 2.80558 D72 -1.42477 -0.00225 0.00000 0.01217 0.01217 -1.41260 D73 -1.44581 -0.00225 0.00000 0.01249 0.01246 -1.43335 D74 0.78890 -0.00250 0.00000 0.01284 0.01285 0.80176 D75 2.85404 -0.00262 0.00000 0.01271 0.01273 2.86677 D76 2.75039 -0.00220 0.00000 0.01082 0.01075 2.76114 D77 -1.29808 -0.00245 0.00000 0.01116 0.01115 -1.28693 D78 0.76705 -0.00257 0.00000 0.01104 0.01102 0.77808 D79 0.02122 -0.00013 0.00000 -0.00137 -0.00135 0.01987 D80 -3.11034 -0.00010 0.00000 -0.00136 -0.00134 -3.11168 D81 -0.02567 0.00007 0.00000 -0.00086 -0.00087 -0.02654 D82 3.10425 0.00018 0.00000 -0.00042 -0.00045 3.10379 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.117587 0.001800 NO RMS Displacement 0.023141 0.001200 NO Predicted change in Energy=-1.758422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034847 -0.163504 0.140889 2 6 0 0.049764 0.057664 1.685134 3 6 0 2.490235 0.075153 0.701037 4 6 0 1.413959 0.042239 -0.442030 5 1 0 -0.406170 -1.153477 -0.088052 6 1 0 -0.714938 0.562935 -0.286510 7 1 0 1.656521 -0.776402 -1.107050 8 1 0 1.474458 0.960463 -1.013576 9 6 0 0.961239 -1.050275 2.109675 10 6 0 2.161346 -1.095218 1.565927 11 1 0 3.487630 0.070726 0.289050 12 1 0 -0.902635 0.014653 2.190440 13 6 0 2.250080 1.292363 1.656577 14 1 0 2.653695 1.011209 2.620960 15 1 0 2.748464 2.199230 1.339743 16 6 0 0.729271 1.468723 1.780722 17 1 0 0.437681 2.044494 2.648158 18 1 0 0.388029 2.010594 0.906384 19 6 0 2.777856 -2.416940 1.839360 20 6 0 0.679384 -2.346858 2.774165 21 8 0 1.830167 -3.118968 2.589616 22 8 0 3.826548 -2.881491 1.528794 23 8 0 -0.279854 -2.747558 3.350144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562295 0.000000 3 C 2.597453 2.631473 0.000000 4 C 1.575171 2.527072 1.570368 0.000000 5 H 1.081822 2.195205 3.243663 2.206333 0.000000 6 H 1.083008 2.174269 3.389146 2.197160 1.755219 7 H 2.189456 3.327705 2.165503 1.082248 2.331359 8 H 2.207735 3.182426 2.180705 1.083264 2.976927 9 C 2.377955 1.496179 2.364039 2.812426 2.590456 10 C 2.778865 2.408761 1.491969 2.425755 3.054698 11 H 3.533364 3.710545 1.079143 2.198954 4.099092 12 H 2.232814 1.079003 3.705880 3.506746 2.608167 13 C 3.104473 2.523230 1.565992 2.581871 4.010177 14 H 3.841740 2.926684 2.142201 3.443510 4.624650 15 H 3.842731 3.462453 2.233009 3.099714 4.819850 16 C 2.436615 1.569062 2.491736 2.728421 3.414304 17 H 3.374158 2.241738 3.447109 3.809385 4.292546 18 H 2.343397 2.129509 2.864850 2.597147 3.410425 19 C 3.984228 3.686453 2.754820 3.621120 3.930556 20 C 3.494468 2.713695 3.666494 4.073241 3.285555 21 O 4.267237 3.752188 3.768930 4.399697 4.004281 22 O 4.921799 4.788233 3.348531 4.272344 4.849343 23 O 4.127552 3.278747 4.760133 5.003255 3.791866 6 7 8 9 10 6 H 0.000000 7 H 2.844455 0.000000 8 H 2.340963 1.748881 0.000000 9 C 3.339718 3.302384 3.749821 0.000000 10 C 3.801842 2.738849 3.369195 1.318310 0.000000 11 H 4.270259 2.453504 2.557602 3.309679 2.179190 12 H 2.543841 4.248351 4.100103 2.148167 3.318104 13 C 3.619252 3.502818 2.800262 2.711893 2.390948 14 H 4.472362 4.252995 3.821392 2.715794 2.406769 15 H 4.161407 4.004188 2.948855 3.787645 3.353991 16 C 2.679485 3.773540 2.936279 2.550955 2.944617 17 H 3.483651 4.852279 3.957061 3.184600 3.741663 18 H 2.176063 3.664742 2.443225 3.338472 3.636718 19 C 5.059504 3.553883 4.609223 2.289310 1.483846 20 C 4.447332 4.299413 5.090923 1.483953 2.285313 21 O 5.320345 4.379852 5.454474 2.294530 2.291982 22 O 5.982014 4.010996 5.172676 3.449749 2.442344 23 O 4.936995 5.244195 5.989081 2.441279 3.445739 11 12 13 14 15 11 H 0.000000 12 H 4.784648 0.000000 13 C 2.212251 3.443423 0.000000 14 H 2.649106 3.718327 1.082584 0.000000 15 H 2.486132 4.338961 1.082210 1.749827 0.000000 16 C 3.433369 2.223804 1.536025 2.149122 2.192086 17 H 4.331667 2.475117 2.198574 2.445227 2.660002 18 H 3.708330 2.701554 2.132106 3.011940 2.407287 19 C 3.015912 4.425145 3.751118 3.518312 4.643222 20 C 4.461699 2.901768 4.118254 3.898460 5.196689 21 O 4.267779 4.176976 4.528436 4.211596 5.539737 22 O 3.219847 5.584854 4.463478 4.209694 5.197281 23 O 5.613106 3.059834 5.058626 4.823458 6.138659 16 17 18 19 20 16 C 0.000000 17 H 1.081195 0.000000 18 H 1.083761 1.742812 0.000000 19 C 4.393007 5.102447 5.117105 0.000000 20 C 3.943105 4.399804 4.749829 2.298337 0.000000 21 O 4.786772 5.348251 5.587972 1.397799 1.398039 22 O 5.346115 6.082987 6.011929 1.188282 3.426576 23 O 4.610688 4.896061 5.390551 3.426568 1.188466 21 22 23 21 O 0.000000 22 O 2.273165 0.000000 23 O 2.273441 4.494196 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 -1.536035 0.773295 1.382853 2 6 0 -1.113178 1.290731 -0.029316 3 6 0 -1.068199 -1.340254 -0.052696 4 6 0 -1.684871 -0.791663 1.283275 5 1 0 -0.801924 1.044590 2.129726 6 1 0 -2.483229 1.220811 1.657551 7 1 0 -1.163943 -1.258397 2.109140 8 1 0 -2.725770 -1.085978 1.341318 9 6 0 0.219096 0.635850 -0.215677 10 6 0 0.265966 -0.680187 -0.154116 11 1 0 -1.043235 -2.419103 -0.049071 12 1 0 -1.050485 2.365206 -0.105610 13 6 0 -1.833726 -0.770224 -1.294213 14 1 0 -1.127526 -0.762660 -2.114708 15 1 0 -2.684064 -1.368932 -1.593634 16 6 0 -2.222648 0.676043 -0.952998 17 1 0 -2.454183 1.270944 -1.825619 18 1 0 -3.116986 0.641214 -0.341866 19 6 0 1.677460 -1.118046 -0.020841 20 6 0 1.596891 1.177089 -0.111481 21 8 0 2.431117 0.059167 -0.017518 22 8 0 2.166310 -2.196416 0.079947 23 8 0 2.008425 2.291811 -0.089425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868822 0.8021167 0.6129886 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2454854257 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699247807 A.U. after 12 cycles Convg = 0.7778D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002833717 0.001086479 -0.001868132 2 6 0.000727524 0.000715781 0.000645607 3 6 0.002186412 0.000781138 0.002332160 4 6 -0.000669272 -0.000853101 -0.000673843 5 1 0.000448808 -0.000084108 0.000087491 6 1 -0.000219260 -0.000768565 -0.000568703 7 1 0.000018320 0.000871307 -0.001104446 8 1 -0.000665998 -0.000010179 0.000628919 9 6 -0.001831280 -0.002456163 -0.002638364 10 6 -0.005010858 -0.001969008 -0.004689594 11 1 0.000573470 -0.002513462 0.001319778 12 1 -0.001750887 0.000547267 -0.003258020 13 6 0.001256304 -0.002567730 0.001675238 14 1 0.002579859 0.004611714 0.000260263 15 1 -0.002462653 -0.000435162 -0.005140180 16 6 -0.001082232 0.000146556 -0.001336430 17 1 0.002307394 -0.004652277 0.003899755 18 1 -0.001925614 0.004351714 0.004210194 19 6 0.002107802 0.001675885 0.003054586 20 6 0.000677938 0.001663619 0.003489941 21 8 0.000239748 0.000229122 0.000456345 22 8 -0.000197167 -0.000185215 -0.000381487 23 8 -0.000142073 -0.000185612 -0.000401078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005140180 RMS 0.002120363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002668745 RMS 0.000991933 Search for a saddle point. Step number 99 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 Eigenvalues --- 0.00450 0.00545 0.00670 0.01510 0.01518 Eigenvalues --- 0.02087 0.02265 0.02497 0.03154 0.03295 Eigenvalues --- 0.04563 0.04677 0.04754 0.04858 0.04950 Eigenvalues --- 0.04992 0.05228 0.05832 0.05868 0.06956 Eigenvalues --- 0.07767 0.07775 0.08282 0.08303 0.09015 Eigenvalues --- 0.09203 0.09402 0.09825 0.11005 0.11277 Eigenvalues --- 0.11681 0.13034 0.14424 0.15184 0.21452 Eigenvalues --- 0.22109 0.23100 0.23428 0.24023 0.25115 Eigenvalues --- 0.25595 0.26318 0.27516 0.27813 0.28832 Eigenvalues --- 0.29912 0.33788 0.35205 0.36223 0.36817 Eigenvalues --- 0.36988 0.37128 0.37394 0.37653 0.37806 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59512 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00503 -0.00309 0.00019 0.00089 0.00316 R6 R7 R8 R9 R10 1 -0.00068 0.00148 0.00223 -0.00235 -0.00064 R11 R12 R13 R14 R15 1 0.00880 -0.00141 0.00054 0.00058 -0.00002 R16 R17 R18 R19 R20 1 -0.00086 -0.00066 -0.00021 -0.00177 -0.00029 R21 R22 R23 R24 R25 1 0.00016 0.00061 0.00001 -0.00044 0.00011 A1 A2 A3 A4 A5 1 -0.01395 -0.02216 0.03164 -0.00669 0.00681 A6 A7 A8 A9 A10 1 0.00505 -0.03249 0.00923 0.00898 0.00544 A11 A12 A13 A14 A15 1 0.00738 -0.00075 0.03063 0.00406 -0.04183 A16 A17 A18 A19 A20 1 -0.00111 -0.00443 0.01106 -0.00768 0.01778 A21 A22 A23 A24 A25 1 -0.01583 0.03870 -0.03401 0.00277 -0.00610 A26 A27 A28 A29 A30 1 -0.00237 -0.00109 0.00326 -0.00093 0.00083 A31 A32 A33 A34 A35 1 0.00209 0.00788 -0.01785 0.00342 -0.00253 A36 A37 A38 A39 A40 1 0.00650 -0.00546 0.00543 -0.00424 0.00758 A41 A42 A43 A44 A45 1 0.00002 -0.00440 -0.00032 0.00051 -0.00020 A46 A47 A48 A49 D1 1 0.00060 -0.00053 -0.00007 -0.00021 -0.11841 D2 D3 D4 D5 D6 1 -0.10860 -0.11864 -0.14873 -0.13892 -0.14897 D7 D8 D9 D10 D11 1 -0.13603 -0.12622 -0.13627 0.17517 0.23002 D12 D13 D14 D15 D16 1 0.23494 0.21520 0.27006 0.27497 0.20876 D17 D18 D19 D20 D21 1 0.26361 0.26853 -0.00567 0.03547 -0.01190 D22 D23 D24 D25 D26 1 0.02924 -0.00198 0.03916 -0.02617 -0.03601 D27 D28 D29 D30 D31 1 -0.03081 -0.05602 -0.06586 -0.06066 -0.04274 D32 D33 D34 D35 D36 1 -0.05257 -0.04737 -0.13325 -0.17540 -0.18175 D37 D38 D39 D40 D41 1 -0.11257 -0.15472 -0.16107 -0.12595 -0.16810 D42 D43 D44 D45 D46 1 -0.17445 0.01150 0.03759 -0.01471 0.01138 D47 D48 D49 D50 D51 1 -0.02471 0.00138 -0.03073 -0.02056 -0.02021 D52 D53 D54 D55 D56 1 -0.04695 -0.03679 -0.03644 -0.04883 -0.03867 D57 D58 D59 D60 D61 1 -0.03832 0.03906 0.02000 0.00650 -0.01257 D62 D63 D64 D65 D66 1 -0.02821 -0.02848 0.01101 0.01074 -0.01589 D67 D68 D69 D70 D71 1 -0.01676 0.00949 0.00862 0.06723 0.07583 D72 D73 D74 D75 D76 1 0.07488 0.07535 0.08395 0.08300 0.06864 D77 D78 D79 D80 D81 1 0.07724 0.07629 -0.00225 -0.00149 -0.00482 D82 1 -0.00459 RFO step: Lambda0=5.435559446D-03 Lambda=-9.04122575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.02293878 RMS(Int)= 0.00048375 Iteration 2 RMS(Cart)= 0.00054757 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95231 0.00197 0.00000 0.00153 0.00156 2.95387 R2 2.97664 -0.00099 0.00000 -0.00267 -0.00263 2.97401 R3 2.04435 -0.00010 0.00000 0.00007 0.00007 2.04441 R4 2.04659 -0.00015 0.00000 0.00024 0.00024 2.04683 R5 2.82737 0.00013 0.00000 0.00009 0.00008 2.82745 R6 2.03902 0.00000 0.00000 -0.00014 -0.00014 2.03888 R7 2.96510 0.00034 0.00000 -0.00051 -0.00053 2.96456 R8 2.96757 0.00138 0.00000 -0.00040 -0.00040 2.96716 R9 2.81941 0.00004 0.00000 -0.00081 -0.00082 2.81859 R10 2.03929 0.00004 0.00000 -0.00013 -0.00013 2.03916 R11 2.95930 0.00053 0.00000 0.00163 0.00163 2.96092 R12 2.04515 0.00002 0.00000 -0.00046 -0.00046 2.04469 R13 2.04707 -0.00038 0.00000 0.00016 0.00016 2.04723 R14 2.49124 0.00017 0.00000 -0.00008 -0.00010 2.49114 R15 2.80426 -0.00002 0.00000 -0.00006 -0.00007 2.80420 R16 2.80406 -0.00007 0.00000 -0.00028 -0.00028 2.80378 R17 2.04579 0.00000 0.00000 -0.00018 -0.00018 2.04561 R18 2.04508 0.00001 0.00000 0.00004 0.00004 2.04512 R19 2.90267 0.00072 0.00000 0.00180 0.00178 2.90445 R20 2.04316 0.00003 0.00000 -0.00003 -0.00003 2.04313 R21 2.04801 -0.00061 0.00000 0.00008 0.00008 2.04809 R22 2.64146 -0.00002 0.00000 0.00025 0.00025 2.64171 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64191 0.00002 0.00000 -0.00004 -0.00004 2.64187 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87286 0.00031 0.00000 -0.00239 -0.00281 1.87004 A2 1.93619 -0.00014 0.00000 -0.00811 -0.00802 1.92817 A3 1.90618 0.00031 0.00000 0.00979 0.00993 1.91611 A4 1.93576 -0.00039 0.00000 -0.00276 -0.00269 1.93307 A5 1.92190 0.00000 0.00000 0.00248 0.00259 1.92448 A6 1.89099 -0.00008 0.00000 0.00122 0.00118 1.89218 A7 1.78097 0.00027 0.00000 -0.00712 -0.00719 1.77378 A8 1.99265 -0.00017 0.00000 0.00089 0.00101 1.99366 A9 1.78338 0.00094 0.00000 0.00540 0.00529 1.78866 A10 1.95554 0.00021 0.00000 0.00268 0.00267 1.95821 A11 1.96582 -0.00091 0.00000 -0.00098 -0.00089 1.96493 A12 1.97096 -0.00026 0.00000 -0.00122 -0.00124 1.96973 A13 1.82806 0.00034 0.00000 0.01220 0.01209 1.84015 A14 1.93421 0.00005 0.00000 0.00214 0.00224 1.93645 A15 1.93407 0.00026 0.00000 -0.01523 -0.01532 1.91875 A16 2.00626 -0.00006 0.00000 -0.00192 -0.00197 2.00430 A17 1.79487 -0.00072 0.00000 -0.00084 -0.00070 1.79417 A18 1.95830 0.00012 0.00000 0.00317 0.00314 1.96144 A19 1.94309 0.00002 0.00000 -0.00290 -0.00341 1.93968 A20 1.91213 0.00009 0.00000 0.00600 0.00610 1.91823 A21 1.93621 -0.00038 0.00000 -0.00538 -0.00534 1.93087 A22 1.88549 0.00038 0.00000 0.01349 0.01363 1.89912 A23 1.90499 0.00009 0.00000 -0.01129 -0.01122 1.89377 A24 1.88016 -0.00019 0.00000 0.00068 0.00068 1.88084 A25 2.05194 -0.00007 0.00000 -0.00283 -0.00291 2.04903 A26 2.28944 0.00042 0.00000 0.00268 0.00272 2.29216 A27 1.90478 -0.00005 0.00000 -0.00011 -0.00009 1.90470 A28 1.99658 0.00037 0.00000 0.00272 0.00262 1.99920 A29 2.36595 -0.00027 0.00000 -0.00071 -0.00071 2.36524 A30 1.90984 0.00003 0.00000 0.00024 0.00023 1.91007 A31 1.85930 0.00004 0.00000 0.00217 0.00218 1.86149 A32 1.98458 -0.00033 0.00000 -0.00037 -0.00030 1.98428 A33 1.86544 0.00053 0.00000 -0.00278 -0.00291 1.86252 A34 1.88256 0.00010 0.00000 0.00132 0.00130 1.88385 A35 1.90387 0.00013 0.00000 0.00004 0.00013 1.90400 A36 1.96428 -0.00043 0.00000 -0.00023 -0.00024 1.96404 A37 1.89716 0.00009 0.00000 0.00035 0.00034 1.89750 A38 1.99433 -0.00025 0.00000 -0.00078 -0.00076 1.99358 A39 1.83810 0.00025 0.00000 -0.00018 -0.00020 1.83790 A40 1.97470 -0.00001 0.00000 -0.00048 -0.00044 1.97425 A41 1.87963 0.00006 0.00000 0.00202 0.00198 1.88161 A42 1.87138 -0.00011 0.00000 -0.00074 -0.00074 1.87065 A43 1.83857 -0.00002 0.00000 -0.00019 -0.00018 1.83838 A44 2.30062 0.00003 0.00000 0.00023 0.00023 2.30086 A45 2.14394 -0.00001 0.00000 -0.00005 -0.00005 2.14389 A46 1.84117 -0.00001 0.00000 -0.00003 -0.00005 1.84113 A47 2.29816 0.00004 0.00000 0.00007 0.00007 2.29823 A48 2.14378 -0.00002 0.00000 -0.00003 -0.00002 2.14376 A49 1.93003 0.00006 0.00000 0.00005 0.00005 1.93007 D1 -1.10344 0.00051 0.00000 -0.03359 -0.03359 -1.13703 D2 3.06633 0.00016 0.00000 -0.03267 -0.03267 3.03366 D3 0.93255 -0.00006 0.00000 -0.03525 -0.03525 0.89730 D4 1.01359 0.00014 0.00000 -0.04335 -0.04337 0.97022 D5 -1.09983 -0.00020 0.00000 -0.04242 -0.04244 -1.14227 D6 3.04958 -0.00042 0.00000 -0.04501 -0.04502 3.00456 D7 3.09674 0.00016 0.00000 -0.04061 -0.04059 3.05616 D8 0.98332 -0.00019 0.00000 -0.03968 -0.03966 0.94366 D9 -1.15045 -0.00041 0.00000 -0.04227 -0.04224 -1.19269 D10 0.22054 -0.00034 0.00000 0.05183 0.05181 0.27235 D11 2.30498 0.00020 0.00000 0.07068 0.07064 2.37562 D12 -1.90465 -0.00021 0.00000 0.07201 0.07202 -1.83263 D13 -1.89676 -0.00014 0.00000 0.06495 0.06496 -1.83180 D14 0.18768 0.00040 0.00000 0.08379 0.08380 0.27147 D15 2.26124 -0.00001 0.00000 0.08512 0.08517 2.34641 D16 2.29344 0.00021 0.00000 0.06358 0.06353 2.35697 D17 -1.90531 0.00076 0.00000 0.08243 0.08237 -1.82295 D18 0.16825 0.00035 0.00000 0.08375 0.08374 0.25199 D19 1.01181 -0.00038 0.00000 -0.00397 -0.00412 1.00769 D20 -1.80562 -0.00163 0.00000 -0.00269 -0.00279 -1.80840 D21 -3.13243 -0.00031 0.00000 -0.00593 -0.00599 -3.13842 D22 0.33332 -0.00155 0.00000 -0.00464 -0.00465 0.32867 D23 -0.88754 -0.00126 0.00000 -0.00614 -0.00616 -0.89370 D24 2.57822 -0.00251 0.00000 -0.00486 -0.00482 2.57340 D25 -1.45154 0.00195 0.00000 0.00321 0.00335 -1.44818 D26 2.60768 0.00208 0.00000 0.00417 0.00425 2.61193 D27 0.55866 0.00219 0.00000 0.00561 0.00569 0.56435 D28 0.44630 0.00240 0.00000 -0.00252 -0.00250 0.44380 D29 -1.77767 0.00254 0.00000 -0.00156 -0.00161 -1.77928 D30 2.45650 0.00264 0.00000 -0.00012 -0.00017 2.45633 D31 2.68314 0.00168 0.00000 -0.00070 -0.00064 2.68250 D32 0.45917 0.00181 0.00000 0.00026 0.00026 0.45943 D33 -1.58985 0.00192 0.00000 0.00170 0.00170 -1.58815 D34 0.82345 -0.00030 0.00000 -0.04255 -0.04258 0.78087 D35 -1.27676 -0.00067 0.00000 -0.05686 -0.05688 -1.33365 D36 2.96667 -0.00070 0.00000 -0.05904 -0.05907 2.90760 D37 2.99678 -0.00013 0.00000 -0.03580 -0.03579 2.96099 D38 0.89656 -0.00050 0.00000 -0.05011 -0.05010 0.84646 D39 -1.14319 -0.00053 0.00000 -0.05229 -0.05229 -1.19547 D40 -1.10046 0.00025 0.00000 -0.04130 -0.04126 -1.14172 D41 3.08251 -0.00012 0.00000 -0.05561 -0.05556 3.02694 D42 1.04276 -0.00015 0.00000 -0.05779 -0.05775 0.98500 D43 -1.06326 0.00051 0.00000 0.00672 0.00688 -1.05638 D44 1.89945 0.00159 0.00000 0.02540 0.02551 1.92497 D45 3.09311 0.00025 0.00000 -0.00349 -0.00341 3.08970 D46 -0.22736 0.00133 0.00000 0.01519 0.01522 -0.21214 D47 0.95958 0.00063 0.00000 -0.00575 -0.00571 0.95387 D48 -2.36089 0.00172 0.00000 0.01293 0.01292 -2.34797 D49 2.66782 0.00144 0.00000 0.00553 0.00543 2.67325 D50 -1.54417 0.00139 0.00000 0.00839 0.00832 -1.53586 D51 0.63420 0.00101 0.00000 0.00578 0.00563 0.63983 D52 0.72251 0.00131 0.00000 -0.00195 -0.00195 0.72056 D53 2.79371 0.00126 0.00000 0.00091 0.00093 2.79464 D54 -1.31111 0.00088 0.00000 -0.00171 -0.00175 -1.31286 D55 -1.44305 0.00178 0.00000 -0.00083 -0.00084 -1.44389 D56 0.62814 0.00173 0.00000 0.00203 0.00204 0.63019 D57 2.80651 0.00135 0.00000 -0.00059 -0.00064 2.80587 D58 0.11228 -0.00040 0.00000 0.00999 0.01001 0.12229 D59 -2.89683 -0.00116 0.00000 -0.00367 -0.00364 -2.90046 D60 2.99730 0.00068 0.00000 0.00961 0.00960 3.00690 D61 -0.01181 -0.00009 0.00000 -0.00405 -0.00404 -0.01585 D62 2.86170 0.00116 0.00000 0.00123 0.00118 2.86287 D63 -0.26723 0.00105 0.00000 0.00054 0.00049 -0.26673 D64 0.02361 0.00001 0.00000 0.00288 0.00289 0.02650 D65 -3.10531 -0.00011 0.00000 0.00219 0.00221 -3.10311 D66 -2.97327 -0.00094 0.00000 -0.01450 -0.01445 -2.98771 D67 0.15700 -0.00097 0.00000 -0.01432 -0.01427 0.14272 D68 -0.00436 0.00013 0.00000 0.00372 0.00370 -0.00065 D69 3.12591 0.00010 0.00000 0.00390 0.00388 3.12978 D70 0.57047 -0.00191 0.00000 0.00591 0.00587 0.57633 D71 2.80558 -0.00218 0.00000 0.00479 0.00480 2.81037 D72 -1.41260 -0.00228 0.00000 0.00492 0.00492 -1.40767 D73 -1.43335 -0.00230 0.00000 0.00481 0.00477 -1.42858 D74 0.80176 -0.00256 0.00000 0.00369 0.00370 0.80546 D75 2.86677 -0.00267 0.00000 0.00382 0.00383 2.87060 D76 2.76114 -0.00224 0.00000 0.00327 0.00321 2.76435 D77 -1.28693 -0.00250 0.00000 0.00215 0.00214 -1.28479 D78 0.77808 -0.00261 0.00000 0.00228 0.00227 0.78034 D79 0.01987 -0.00012 0.00000 -0.00182 -0.00180 0.01806 D80 -3.11168 -0.00010 0.00000 -0.00198 -0.00196 -3.11364 D81 -0.02654 0.00008 0.00000 -0.00045 -0.00047 -0.02700 D82 3.10379 0.00018 0.00000 0.00017 0.00014 3.10393 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.126073 0.001800 NO RMS Displacement 0.022944 0.001200 NO Predicted change in Energy=-2.182960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030642 -0.179185 0.139260 2 6 0 0.049502 0.058672 1.682096 3 6 0 2.489858 0.066240 0.696940 4 6 0 1.410566 0.066052 -0.443460 5 1 0 -0.363081 -1.186887 -0.071538 6 1 0 -0.736692 0.513419 -0.302294 7 1 0 1.656553 -0.709687 -1.156515 8 1 0 1.456520 1.016932 -0.960527 9 6 0 0.957441 -1.050355 2.111502 10 6 0 2.154243 -1.102097 1.561245 11 1 0 3.486932 0.053385 0.284531 12 1 0 -0.904006 0.022974 2.185719 13 6 0 2.255691 1.284579 1.653938 14 1 0 2.654936 1.001826 2.619564 15 1 0 2.758433 2.189140 1.337317 16 6 0 0.734257 1.467192 1.772919 17 1 0 0.442688 2.047271 2.637465 18 1 0 0.395635 2.006952 0.896210 19 6 0 2.771102 -2.421522 1.844025 20 6 0 0.675893 -2.341955 2.785679 21 8 0 1.824986 -3.116901 2.602661 22 8 0 3.818864 -2.889087 1.534837 23 8 0 -0.281796 -2.737203 3.367982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563120 0.000000 3 C 2.593098 2.631716 0.000000 4 C 1.573780 2.523993 1.570154 0.000000 5 H 1.081857 2.190177 3.209384 2.203181 0.000000 6 H 1.083134 2.182362 3.407208 2.197905 1.756097 7 H 2.192508 3.351224 2.175260 1.082002 2.341754 8 H 2.202698 3.143473 2.172280 1.083348 2.993003 9 C 2.371705 1.496223 2.365602 2.824805 2.555012 10 C 2.765416 2.406642 1.491533 2.436487 3.001681 11 H 3.528245 3.710679 1.079075 2.200324 4.060499 12 H 2.234194 1.078928 3.706298 3.503095 2.617551 13 C 3.108725 2.524066 1.566854 2.568681 3.992916 14 H 3.841748 2.925179 2.144541 3.436022 4.597926 15 H 3.850096 3.463535 2.233589 3.081463 4.808979 16 C 2.442226 1.568779 2.490488 2.707937 3.413255 17 H 3.379671 2.240948 3.446887 3.788683 4.295083 18 H 2.352420 2.129137 2.862140 2.567469 3.422396 19 C 3.972917 3.685742 2.753882 3.643031 3.875153 20 C 3.490028 2.715376 3.667793 4.094580 3.252282 21 O 4.259328 3.752872 3.769113 4.425131 3.957768 22 O 4.910183 4.787385 3.346982 4.294928 4.792347 23 O 4.126885 3.281598 4.761914 5.024880 3.773644 6 7 8 9 10 6 H 0.000000 7 H 2.820161 0.000000 8 H 2.344564 1.749182 0.000000 9 C 3.337947 3.359278 3.736325 0.000000 10 C 3.800023 2.790681 3.366962 1.318255 0.000000 11 H 4.288939 2.451363 2.569273 3.309741 2.177428 12 H 2.541404 4.273614 4.056957 2.150006 3.317927 13 C 3.657307 3.497816 2.746951 2.710486 2.390629 14 H 4.503214 4.264367 3.775379 2.711284 2.407743 15 H 4.208594 3.979515 2.889487 3.786458 3.353718 16 C 2.716594 3.764441 2.862888 2.549999 2.943198 17 H 3.519349 4.844437 3.877500 3.183849 3.742484 18 H 2.224683 3.630940 2.356500 3.337618 3.633340 19 C 5.052246 3.629854 4.627808 2.289325 1.483699 20 C 4.436681 4.378000 5.091715 1.483918 2.285171 21 O 5.308501 4.467041 5.469977 2.294446 2.291810 22 O 5.975383 4.082738 5.202355 3.449814 2.442334 23 O 4.923861 5.323448 5.987593 2.441292 3.445600 11 12 13 14 15 11 H 0.000000 12 H 4.784952 0.000000 13 C 2.215190 3.443562 0.000000 14 H 2.654079 3.716509 1.082488 0.000000 15 H 2.490083 4.338838 1.082233 1.750595 0.000000 16 C 3.433856 2.222628 1.536966 2.149973 2.192772 17 H 4.333509 2.472941 2.199092 2.446900 2.659547 18 H 3.707653 2.699642 2.134429 3.014079 2.410516 19 C 3.011577 4.427046 3.746594 3.512017 4.638439 20 C 4.460418 2.906703 4.114407 3.889097 5.192836 21 O 4.264564 4.180915 4.523119 4.201549 5.534120 22 O 3.214278 5.586523 4.458383 4.203637 5.191523 23 O 5.612340 3.066508 5.054851 4.812989 6.134774 16 17 18 19 20 16 C 0.000000 17 H 1.081177 0.000000 18 H 1.083801 1.742357 0.000000 19 C 4.390432 5.101095 5.113960 0.000000 20 C 3.941914 4.397915 4.749909 2.298466 0.000000 21 O 4.784566 5.346085 5.586492 1.397933 1.398017 22 O 5.343094 6.081281 6.008123 1.188284 3.426693 23 O 4.610155 4.893846 5.392178 3.426702 1.188472 21 22 23 21 O 0.000000 22 O 2.273257 0.000000 23 O 2.273415 4.494319 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 -1.523400 0.771731 1.387299 2 6 0 -1.107961 1.294578 -0.025989 3 6 0 -1.071342 -1.336745 -0.052884 4 6 0 -1.718711 -0.785244 1.267018 5 1 0 -0.760414 1.007177 2.117254 6 1 0 -2.448632 1.243208 1.695250 7 1 0 -1.261226 -1.280395 2.113339 8 1 0 -2.771962 -1.038827 1.265424 9 6 0 0.223089 0.636911 -0.211633 10 6 0 0.264172 -0.679009 -0.144844 11 1 0 -1.045980 -2.415514 -0.048687 12 1 0 -1.045499 2.369165 -0.099791 13 6 0 -1.827587 -0.762566 -1.299255 14 1 0 -1.116931 -0.752261 -2.115736 15 1 0 -2.677620 -1.358673 -1.604756 16 6 0 -2.216347 0.683520 -0.952895 17 1 0 -2.445587 1.281655 -1.823888 18 1 0 -3.111902 0.649086 -0.343452 19 6 0 1.673999 -1.123126 -0.016347 20 6 0 1.603346 1.172325 -0.110459 21 8 0 2.432839 0.050918 -0.016437 22 8 0 2.158588 -2.203535 0.083206 23 8 0 2.019849 2.285257 -0.091148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886668 0.8014761 0.6125479 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3127246418 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699455590 A.U. after 12 cycles Convg = 0.9151D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002872048 0.000770850 -0.001870705 2 6 0.000746598 0.000579003 0.000631301 3 6 0.002120944 0.000984993 0.002139793 4 6 -0.000752033 -0.000513007 -0.000601450 5 1 -0.000092872 0.000232829 -0.000457108 6 1 0.000153175 -0.000215799 -0.000176540 7 1 0.000004147 0.000331316 -0.000400891 8 1 -0.000560903 -0.000532564 -0.000200898 9 6 -0.001713359 -0.002369933 -0.002663240 10 6 -0.004537530 -0.001920905 -0.004404772 11 1 0.000563000 -0.002140502 0.001328808 12 1 -0.001693684 0.000251616 -0.003192288 13 6 0.001033870 -0.002747489 0.001837174 14 1 0.002592262 0.004607491 0.000274299 15 1 -0.002420142 -0.000441667 -0.005129554 16 6 -0.001254167 0.000255691 -0.001304329 17 1 0.002270985 -0.004658820 0.003929422 18 1 -0.001887226 0.004393683 0.004253164 19 6 0.001969418 0.001602383 0.002886218 20 6 0.000679373 0.001668602 0.003437068 21 8 0.000233772 0.000225815 0.000434637 22 8 -0.000187326 -0.000178952 -0.000358832 23 8 -0.000140350 -0.000184636 -0.000391278 ------------------------------------------------------------------- Cartesian Forces: Max 0.005129554 RMS 0.002066918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002690939 RMS 0.000993094 Search for a saddle point. Step number 100 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 98 99100 Eigenvalues --- 0.00491 0.00570 0.00664 0.01511 0.01519 Eigenvalues --- 0.02088 0.02266 0.02501 0.03154 0.03298 Eigenvalues --- 0.04563 0.04677 0.04755 0.04856 0.04951 Eigenvalues --- 0.04992 0.05231 0.05832 0.05869 0.06956 Eigenvalues --- 0.07767 0.07775 0.08281 0.08303 0.09014 Eigenvalues --- 0.09207 0.09403 0.09827 0.11019 0.11281 Eigenvalues --- 0.11681 0.13021 0.14447 0.15209 0.21467 Eigenvalues --- 0.22107 0.23100 0.23414 0.24012 0.25026 Eigenvalues --- 0.25592 0.26305 0.27501 0.27790 0.28763 Eigenvalues --- 0.29911 0.33784 0.35200 0.36236 0.36819 Eigenvalues --- 0.36988 0.37128 0.37395 0.37653 0.37805 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59481 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00630 -0.01034 0.00025 0.00065 0.00038 R6 R7 R8 R9 R10 1 -0.00047 -0.00217 -0.00105 -0.00248 -0.00045 R11 R12 R13 R14 R15 1 0.00550 -0.00153 0.00047 -0.00038 -0.00020 R16 R17 R18 R19 R20 1 -0.00090 -0.00060 0.00017 0.00685 -0.00008 R21 R22 R23 R24 R25 1 0.00002 0.00085 0.00002 -0.00013 0.00004 A1 A2 A3 A4 A5 1 -0.00988 -0.02745 0.03439 -0.00964 0.00951 A6 A7 A8 A9 A10 1 0.00346 -0.02359 0.00323 0.01916 0.00923 A11 A12 A13 A14 A15 1 -0.00433 -0.00471 0.04045 0.00827 -0.05140 A16 A17 A18 A19 A20 1 -0.00691 -0.00264 0.01030 -0.01292 0.02069 A21 A22 A23 A24 A25 1 -0.01789 0.04671 -0.03727 0.00153 -0.01011 A26 A27 A28 A29 A30 1 0.00932 -0.00024 0.00900 -0.00325 0.00068 A31 A32 A33 A34 A35 1 0.00704 -0.00124 -0.00864 0.00417 0.00033 A36 A37 A38 A39 A40 1 -0.00117 0.00157 -0.00325 -0.00003 -0.00248 A41 A42 A43 A44 A45 1 0.00768 -0.00267 -0.00055 0.00069 -0.00013 A46 A47 A48 A49 D1 1 -0.00016 0.00022 -0.00004 0.00011 -0.11056 D2 D3 D4 D5 D6 1 -0.10807 -0.11697 -0.14433 -0.14184 -0.15074 D7 D8 D9 D10 D11 1 -0.13544 -0.13295 -0.14185 0.17117 0.23502 D12 D13 D14 D15 D16 1 0.23883 0.21636 0.28020 0.28402 0.21206 D17 D18 D19 D20 D21 1 0.27591 0.27972 -0.01484 -0.00982 -0.02084 D22 D23 D24 D25 D26 1 -0.01582 -0.02311 -0.01809 0.01665 0.02118 D27 D28 D29 D30 D31 1 0.02622 -0.00216 0.00237 0.00741 0.00283 D32 D33 D34 D35 D36 1 0.00736 0.01240 -0.14200 -0.19031 -0.19718 D37 D38 D39 D40 D41 1 -0.11882 -0.16713 -0.17401 -0.13674 -0.18505 D42 D43 D44 D45 D46 1 -0.19193 0.02475 0.08412 -0.01070 0.04867 D47 D48 D49 D50 D51 1 -0.01773 0.04163 0.02124 0.03037 0.02164 D52 D53 D54 D55 D56 1 -0.00326 0.00587 -0.00286 0.00116 0.01029 D57 D58 D59 D60 D61 1 0.00156 0.03221 -0.01121 0.03048 -0.01295 D62 D63 D64 D65 D66 1 0.00309 0.00090 0.00940 0.00721 -0.04612 D67 D68 D69 D70 D71 1 -0.04570 0.01170 0.01211 0.01383 0.00888 D72 D73 D74 D75 D76 1 0.00915 0.00995 0.00500 0.00527 0.00524 D77 D78 D79 D80 D81 1 0.00029 0.00056 -0.00551 -0.00589 -0.00176 D82 1 0.00020 RFO step: Lambda0=4.922235940D-03 Lambda=-9.07715750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.02289596 RMS(Int)= 0.00048091 Iteration 2 RMS(Cart)= 0.00054378 RMS(Int)= 0.00007525 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95387 0.00209 0.00000 -0.00190 -0.00187 2.95199 R2 2.97401 -0.00102 0.00000 0.00286 0.00291 2.97692 R3 2.04441 -0.00010 0.00000 -0.00007 -0.00007 2.04434 R4 2.04683 -0.00017 0.00000 -0.00020 -0.00020 2.04662 R5 2.82745 0.00015 0.00000 -0.00023 -0.00023 2.82722 R6 2.03888 0.00000 0.00000 0.00015 0.00015 2.03903 R7 2.96456 0.00036 0.00000 0.00052 0.00050 2.96506 R8 2.96716 0.00147 0.00000 0.00018 0.00018 2.96734 R9 2.81859 0.00004 0.00000 0.00074 0.00073 2.81932 R10 2.03916 0.00004 0.00000 0.00015 0.00015 2.03930 R11 2.96092 0.00057 0.00000 -0.00181 -0.00180 2.95912 R12 2.04469 0.00003 0.00000 0.00046 0.00046 2.04514 R13 2.04723 -0.00040 0.00000 -0.00014 -0.00014 2.04709 R14 2.49114 0.00017 0.00000 0.00008 0.00005 2.49119 R15 2.80420 -0.00001 0.00000 0.00005 0.00005 2.80424 R16 2.80378 -0.00007 0.00000 0.00027 0.00027 2.80406 R17 2.04561 0.00000 0.00000 0.00018 0.00018 2.04579 R18 2.04512 0.00001 0.00000 -0.00004 -0.00004 2.04509 R19 2.90445 0.00073 0.00000 -0.00174 -0.00176 2.90269 R20 2.04313 0.00003 0.00000 0.00003 0.00003 2.04316 R21 2.04809 -0.00066 0.00000 0.00000 0.00000 2.04809 R22 2.64171 -0.00003 0.00000 -0.00024 -0.00024 2.64147 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64187 0.00002 0.00000 0.00006 0.00006 2.64193 R25 2.24589 -0.00002 0.00000 -0.00001 -0.00001 2.24587 A1 1.87004 0.00034 0.00000 0.00323 0.00280 1.87284 A2 1.92817 -0.00010 0.00000 0.00809 0.00817 1.93634 A3 1.91611 0.00028 0.00000 -0.01035 -0.01021 1.90590 A4 1.93307 -0.00039 0.00000 0.00280 0.00288 1.93595 A5 1.92448 -0.00003 0.00000 -0.00281 -0.00270 1.92178 A6 1.89218 -0.00009 0.00000 -0.00109 -0.00112 1.89105 A7 1.77378 0.00031 0.00000 0.00750 0.00742 1.78119 A8 1.99366 -0.00017 0.00000 -0.00124 -0.00112 1.99254 A9 1.78866 0.00095 0.00000 -0.00539 -0.00551 1.78316 A10 1.95821 0.00020 0.00000 -0.00264 -0.00265 1.95555 A11 1.96493 -0.00094 0.00000 0.00085 0.00094 1.96587 A12 1.96973 -0.00026 0.00000 0.00128 0.00127 1.97100 A13 1.84015 0.00027 0.00000 -0.01181 -0.01192 1.82823 A14 1.93645 0.00003 0.00000 -0.00236 -0.00226 1.93419 A15 1.91875 0.00038 0.00000 0.01516 0.01507 1.93381 A16 2.00430 -0.00004 0.00000 0.00187 0.00182 2.00612 A17 1.79417 -0.00076 0.00000 0.00085 0.00099 1.79516 A18 1.96144 0.00011 0.00000 -0.00313 -0.00316 1.95828 A19 1.93968 0.00005 0.00000 0.00383 0.00332 1.94300 A20 1.91823 0.00005 0.00000 -0.00617 -0.00608 1.91215 A21 1.93087 -0.00037 0.00000 0.00532 0.00535 1.93622 A22 1.89912 0.00032 0.00000 -0.01386 -0.01372 1.88540 A23 1.89377 0.00015 0.00000 0.01112 0.01119 1.90496 A24 1.88084 -0.00020 0.00000 -0.00049 -0.00050 1.88034 A25 2.04903 -0.00004 0.00000 0.00292 0.00284 2.05187 A26 2.29216 0.00040 0.00000 -0.00234 -0.00230 2.28986 A27 1.90470 -0.00006 0.00000 0.00011 0.00013 1.90482 A28 1.99920 0.00036 0.00000 -0.00248 -0.00258 1.99662 A29 2.36524 -0.00029 0.00000 0.00091 0.00092 2.36617 A30 1.91007 0.00003 0.00000 -0.00021 -0.00022 1.90985 A31 1.86149 0.00001 0.00000 -0.00189 -0.00188 1.85960 A32 1.98428 -0.00033 0.00000 -0.00003 0.00004 1.98431 A33 1.86252 0.00056 0.00000 0.00297 0.00284 1.86537 A34 1.88385 0.00010 0.00000 -0.00122 -0.00124 1.88261 A35 1.90400 0.00013 0.00000 0.00002 0.00011 1.90411 A36 1.96404 -0.00044 0.00000 0.00004 0.00003 1.96407 A37 1.89750 0.00008 0.00000 -0.00019 -0.00020 1.89729 A38 1.99358 -0.00024 0.00000 0.00064 0.00066 1.99424 A39 1.83790 0.00026 0.00000 0.00017 0.00015 1.83806 A40 1.97425 0.00001 0.00000 0.00035 0.00039 1.97465 A41 1.88161 0.00004 0.00000 -0.00203 -0.00207 1.87954 A42 1.87065 -0.00012 0.00000 0.00089 0.00089 1.87153 A43 1.83838 -0.00002 0.00000 0.00015 0.00016 1.83854 A44 2.30086 0.00003 0.00000 -0.00020 -0.00020 2.30066 A45 2.14389 -0.00001 0.00000 0.00004 0.00004 2.14394 A46 1.84113 -0.00001 0.00000 0.00002 0.00001 1.84113 A47 2.29823 0.00003 0.00000 -0.00004 -0.00003 2.29820 A48 2.14376 -0.00003 0.00000 0.00001 0.00002 2.14378 A49 1.93007 0.00006 0.00000 -0.00002 -0.00002 1.93005 D1 -1.13703 0.00068 0.00000 0.03366 0.03365 -1.10338 D2 3.03366 0.00033 0.00000 0.03262 0.03262 3.06628 D3 0.89730 0.00010 0.00000 0.03536 0.03536 0.93267 D4 0.97022 0.00035 0.00000 0.04376 0.04374 1.01396 D5 -1.14227 0.00000 0.00000 0.04273 0.04271 -1.09956 D6 3.00456 -0.00023 0.00000 0.04547 0.04545 3.05001 D7 3.05616 0.00036 0.00000 0.04093 0.04095 3.09710 D8 0.94366 0.00001 0.00000 0.03989 0.03991 0.98358 D9 -1.19269 -0.00022 0.00000 0.04263 0.04265 -1.15004 D10 0.27235 -0.00061 0.00000 -0.05180 -0.05182 0.22052 D11 2.37562 -0.00014 0.00000 -0.07077 -0.07081 2.30481 D12 -1.83263 -0.00058 0.00000 -0.07196 -0.07195 -1.90458 D13 -1.83180 -0.00047 0.00000 -0.06529 -0.06527 -1.89707 D14 0.27147 0.00000 0.00000 -0.08426 -0.08426 0.18722 D15 2.34641 -0.00044 0.00000 -0.08545 -0.08540 2.26102 D16 2.35697 -0.00009 0.00000 -0.06392 -0.06396 2.29301 D17 -1.82295 0.00038 0.00000 -0.08288 -0.08294 -1.90589 D18 0.25199 -0.00006 0.00000 -0.08408 -0.08408 0.16791 D19 1.00769 -0.00037 0.00000 0.00418 0.00403 1.01172 D20 -1.80840 -0.00162 0.00000 0.00109 0.00099 -1.80742 D21 -3.13842 -0.00028 0.00000 0.00597 0.00591 -3.13251 D22 0.32867 -0.00153 0.00000 0.00288 0.00287 0.33154 D23 -0.89370 -0.00127 0.00000 0.00620 0.00619 -0.88751 D24 2.57340 -0.00252 0.00000 0.00311 0.00314 2.57654 D25 -1.44818 0.00196 0.00000 -0.00347 -0.00333 -1.45152 D26 2.61193 0.00207 0.00000 -0.00428 -0.00420 2.60773 D27 0.56435 0.00218 0.00000 -0.00582 -0.00574 0.55861 D28 0.44380 0.00245 0.00000 0.00266 0.00268 0.44648 D29 -1.77928 0.00256 0.00000 0.00186 0.00181 -1.77747 D30 2.45633 0.00267 0.00000 0.00032 0.00027 2.45660 D31 2.68250 0.00169 0.00000 0.00084 0.00091 2.68341 D32 0.45943 0.00180 0.00000 0.00004 0.00004 0.45947 D33 -1.58815 0.00191 0.00000 -0.00150 -0.00150 -1.58965 D34 0.78087 -0.00010 0.00000 0.04253 0.04249 0.82336 D35 -1.33365 -0.00040 0.00000 0.05690 0.05687 -1.27677 D36 2.90760 -0.00042 0.00000 0.05895 0.05891 2.96651 D37 2.96099 0.00005 0.00000 0.03561 0.03562 2.99660 D38 0.84646 -0.00026 0.00000 0.04999 0.05001 0.89647 D39 -1.19547 -0.00028 0.00000 0.05204 0.05205 -1.14343 D40 -1.14172 0.00048 0.00000 0.04083 0.04086 -1.10086 D41 3.02694 0.00017 0.00000 0.05521 0.05525 3.08219 D42 0.98500 0.00015 0.00000 0.05726 0.05729 1.04229 D43 -1.05638 0.00047 0.00000 -0.00700 -0.00684 -1.06322 D44 1.92497 0.00146 0.00000 -0.02343 -0.02332 1.90165 D45 3.08970 0.00027 0.00000 0.00338 0.00345 3.09314 D46 -0.21214 0.00125 0.00000 -0.01306 -0.01303 -0.22518 D47 0.95387 0.00068 0.00000 0.00561 0.00565 0.95952 D48 -2.34797 0.00166 0.00000 -0.01082 -0.01083 -2.35880 D49 2.67325 0.00139 0.00000 -0.00436 -0.00446 2.66879 D50 -1.53586 0.00133 0.00000 -0.00715 -0.00722 -1.54308 D51 0.63983 0.00096 0.00000 -0.00491 -0.00505 0.63479 D52 0.72056 0.00131 0.00000 0.00269 0.00269 0.72325 D53 2.79464 0.00124 0.00000 -0.00010 -0.00008 2.79457 D54 -1.31286 0.00088 0.00000 0.00214 0.00210 -1.31076 D55 -1.44389 0.00179 0.00000 0.00159 0.00158 -1.44231 D56 0.63019 0.00172 0.00000 -0.00119 -0.00118 0.62900 D57 2.80587 0.00136 0.00000 0.00104 0.00099 2.80686 D58 0.12229 -0.00045 0.00000 -0.00998 -0.00997 0.11232 D59 -2.90046 -0.00114 0.00000 0.00204 0.00207 -2.89839 D60 3.00690 0.00062 0.00000 -0.00813 -0.00813 2.99877 D61 -0.01585 -0.00007 0.00000 0.00390 0.00390 -0.01195 D62 2.86287 0.00116 0.00000 0.00044 0.00038 2.86325 D63 -0.26673 0.00104 0.00000 0.00102 0.00097 -0.26576 D64 0.02650 0.00000 0.00000 -0.00291 -0.00291 0.02359 D65 -3.10311 -0.00012 0.00000 -0.00233 -0.00231 -3.10542 D66 -2.98771 -0.00085 0.00000 0.01257 0.01262 -2.97509 D67 0.14272 -0.00089 0.00000 0.01251 0.01255 0.15527 D68 -0.00065 0.00012 0.00000 -0.00343 -0.00345 -0.00410 D69 3.12978 0.00008 0.00000 -0.00350 -0.00352 3.12627 D70 0.57633 -0.00196 0.00000 -0.00617 -0.00622 0.57012 D71 2.81037 -0.00220 0.00000 -0.00521 -0.00521 2.80517 D72 -1.40767 -0.00232 0.00000 -0.00524 -0.00524 -1.41291 D73 -1.42858 -0.00233 0.00000 -0.00552 -0.00556 -1.43414 D74 0.80546 -0.00257 0.00000 -0.00456 -0.00455 0.80091 D75 2.87060 -0.00269 0.00000 -0.00459 -0.00458 2.86602 D76 2.76435 -0.00226 0.00000 -0.00403 -0.00409 2.76026 D77 -1.28479 -0.00250 0.00000 -0.00307 -0.00308 -1.28788 D78 0.78034 -0.00262 0.00000 -0.00310 -0.00311 0.77723 D79 0.01806 -0.00012 0.00000 0.00151 0.00153 0.01960 D80 -3.11364 -0.00008 0.00000 0.00157 0.00160 -3.11204 D81 -0.02700 0.00007 0.00000 0.00067 0.00066 -0.02635 D82 3.10393 0.00018 0.00000 0.00016 0.00013 3.10406 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.124578 0.001800 NO RMS Displacement 0.022888 0.001200 NO Predicted change in Energy= 1.513920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035049 -0.162981 0.140551 2 6 0 0.049605 0.057275 1.684755 3 6 0 2.490029 0.074811 0.700818 4 6 0 1.413945 0.042783 -0.442291 5 1 0 -0.406882 -1.152591 -0.089108 6 1 0 -0.714800 0.564177 -0.286208 7 1 0 1.656415 -0.775611 -1.107641 8 1 0 1.474686 0.961358 -1.013265 9 6 0 0.960825 -1.050901 2.108952 10 6 0 2.160913 -1.095793 1.565219 11 1 0 3.487465 0.070215 0.288910 12 1 0 -0.902865 0.014224 2.189934 13 6 0 2.250093 1.291912 1.656400 14 1 0 2.654167 1.011157 2.620707 15 1 0 2.748126 2.198782 1.339007 16 6 0 0.729285 1.468200 1.780790 17 1 0 0.437832 2.043585 2.648526 18 1 0 0.388013 2.010396 0.906616 19 6 0 2.778131 -2.416893 1.840042 20 6 0 0.679545 -2.346960 2.774682 21 8 0 1.830677 -3.118722 2.590796 22 8 0 3.827178 -2.881136 1.530216 23 8 0 -0.279451 -2.747533 3.351151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562128 0.000000 3 C 2.597396 2.631370 0.000000 4 C 1.575318 2.527045 1.570249 0.000000 5 H 1.081818 2.195164 3.243855 2.206597 0.000000 6 H 1.083026 2.173928 3.388898 2.197218 1.755266 7 H 2.189600 3.327614 2.165330 1.082244 2.331677 8 H 2.207880 3.182379 2.180589 1.083273 2.977104 9 C 2.377975 1.496101 2.364008 2.812526 2.590836 10 C 2.778860 2.408624 1.491919 2.425781 3.055093 11 H 3.533341 3.710449 1.079152 2.198840 4.099280 12 H 2.232594 1.079008 3.705788 3.506712 2.607966 13 C 3.104253 2.523346 1.565899 2.581467 4.010225 14 H 3.842090 2.927394 2.142348 3.443524 4.625465 15 H 3.841912 3.462312 2.232745 3.098611 4.819262 16 C 2.436256 1.569043 2.491604 2.728124 3.414079 17 H 3.373794 2.241652 3.446904 3.809089 4.292286 18 H 2.342948 2.129485 2.864841 2.596842 3.409958 19 C 3.985269 3.686526 2.754891 3.622162 3.932478 20 C 3.495576 2.713874 3.666571 4.074203 3.287572 21 O 4.268610 3.752343 3.769007 4.400954 4.006772 22 O 4.923041 4.788339 3.348655 4.273614 4.851529 23 O 4.128873 3.279039 4.760243 5.004363 3.794135 6 7 8 9 10 6 H 0.000000 7 H 2.844723 0.000000 8 H 2.340986 1.748998 0.000000 9 C 3.339609 3.302439 3.749864 0.000000 10 C 3.801711 2.738835 3.369178 1.318283 0.000000 11 H 4.270105 2.453268 2.557553 3.309587 2.179055 12 H 2.543442 4.248265 4.100036 2.148113 3.318002 13 C 3.618551 3.502432 2.799577 2.712156 2.391109 14 H 4.472123 4.253073 3.820917 2.716870 2.407611 15 H 4.159941 4.003115 2.947210 3.787836 3.354134 16 C 2.678641 3.773234 2.935857 2.550916 2.944501 17 H 3.482796 4.851969 3.956640 3.184416 3.741424 18 H 2.174988 3.664412 2.442802 3.338453 3.636667 19 C 5.060463 3.555403 4.610088 2.289290 1.483844 20 C 4.448367 4.300679 5.091735 1.483942 2.285316 21 O 5.321687 4.381663 5.455551 2.294493 2.291965 22 O 5.983238 4.012946 5.173806 3.449736 2.442359 23 O 4.938353 5.245653 5.990075 2.441291 3.445747 11 12 13 14 15 11 H 0.000000 12 H 4.784561 0.000000 13 C 2.212162 3.443587 0.000000 14 H 2.648968 3.719129 1.082584 0.000000 15 H 2.485985 4.338906 1.082215 1.749867 0.000000 16 C 3.433311 2.223816 1.536036 2.149307 2.191949 17 H 4.331540 2.475092 2.198548 2.445163 2.660148 18 H 3.708432 2.701477 2.132073 3.011983 2.406779 19 C 3.015771 4.425210 3.750705 3.518001 4.642886 20 C 4.461638 2.901920 4.118078 3.898691 5.196534 21 O 4.267662 4.177115 4.527990 4.211286 5.539362 22 O 3.219739 5.584948 4.462897 4.208927 5.196776 23 O 5.613081 3.060126 5.058447 4.823631 6.138483 16 17 18 19 20 16 C 0.000000 17 H 1.081193 0.000000 18 H 1.083801 1.742939 0.000000 19 C 4.392634 5.101619 5.117113 0.000000 20 C 3.942809 4.399003 4.749865 2.298370 0.000000 21 O 4.786337 5.347220 5.587987 1.397806 1.398047 22 O 5.345695 6.082036 6.011973 1.188281 3.426607 23 O 4.610421 4.895200 5.390654 3.426599 1.188464 21 22 23 21 O 0.000000 22 O 2.273168 0.000000 23 O 2.273447 4.494225 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 -1.537488 0.773529 1.382263 2 6 0 -1.113085 1.290752 -0.029335 3 6 0 -1.068162 -1.340132 -0.052531 4 6 0 -1.686276 -0.791580 1.282649 5 1 0 -0.804450 1.045072 2.130094 6 1 0 -2.485143 1.221027 1.655467 7 1 0 -1.166150 -1.258284 2.109032 8 1 0 -2.727260 -1.085865 1.339485 9 6 0 0.219294 0.635917 -0.214468 10 6 0 0.266050 -0.680092 -0.152762 11 1 0 -1.043042 -2.418985 -0.048778 12 1 0 -1.050348 2.365234 -0.105570 13 6 0 -1.832888 -0.770402 -1.294564 14 1 0 -1.126575 -0.763413 -2.114967 15 1 0 -2.683377 -1.369014 -1.593764 16 6 0 -2.221777 0.676010 -0.953884 17 1 0 -2.452359 1.270816 -1.826819 18 1 0 -3.116661 0.641363 -0.343469 19 6 0 1.677579 -1.118104 -0.020391 20 6 0 1.597174 1.177068 -0.111091 21 8 0 2.431329 0.059060 -0.017401 22 8 0 2.166424 -2.196522 0.079896 23 8 0 2.008853 2.291744 -0.089499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869385 0.8020183 0.6129082 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2351519897 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699301290 A.U. after 12 cycles Convg = 0.8492D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002845088 0.001118315 -0.001959128 2 6 0.000687177 0.000709051 0.000650060 3 6 0.002231159 0.000766023 0.002275607 4 6 -0.000732318 -0.000903088 -0.000670389 5 1 0.000469079 -0.000089026 0.000080159 6 1 -0.000219170 -0.000795848 -0.000592291 7 1 0.000000612 0.000880257 -0.001122355 8 1 -0.000672819 -0.000028510 0.000620350 9 6 -0.001805491 -0.002437785 -0.002587617 10 6 -0.004966601 -0.001930770 -0.004589354 11 1 0.000572225 -0.002505780 0.001317585 12 1 -0.001743973 0.000557156 -0.003246064 13 6 0.001251585 -0.002559241 0.001674099 14 1 0.002566995 0.004587447 0.000256815 15 1 -0.002451217 -0.000435991 -0.005117403 16 6 -0.001078781 0.000174459 -0.001295736 17 1 0.002303489 -0.004637149 0.003886002 18 1 -0.001920853 0.004346921 0.004256413 19 6 0.002088154 0.001669036 0.003025798 20 6 0.000673789 0.001653716 0.003460740 21 8 0.000237697 0.000229498 0.000452667 22 8 -0.000194738 -0.000184826 -0.000379755 23 8 -0.000141087 -0.000183866 -0.000396201 ------------------------------------------------------------------- Cartesian Forces: Max 0.005117403 RMS 0.002111222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002666158 RMS 0.000995564 Search for a saddle point. Step number 101 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101 Eigenvalues --- 0.00491 0.00518 0.00668 0.01512 0.01520 Eigenvalues --- 0.02082 0.02270 0.02508 0.03155 0.03297 Eigenvalues --- 0.04562 0.04677 0.04756 0.04871 0.04950 Eigenvalues --- 0.04993 0.05224 0.05832 0.05869 0.06956 Eigenvalues --- 0.07768 0.07777 0.08282 0.08303 0.09016 Eigenvalues --- 0.09207 0.09405 0.09829 0.11007 0.11280 Eigenvalues --- 0.11681 0.13038 0.14429 0.15190 0.21447 Eigenvalues --- 0.22112 0.23100 0.23433 0.24026 0.25120 Eigenvalues --- 0.25596 0.26318 0.27522 0.27800 0.28834 Eigenvalues --- 0.29914 0.33788 0.35202 0.36226 0.36817 Eigenvalues --- 0.36988 0.37128 0.37394 0.37652 0.37806 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59517 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00568 -0.01113 0.00026 0.00064 -0.00039 R6 R7 R8 R9 R10 1 -0.00039 -0.00293 -0.00221 -0.00262 -0.00037 R11 R12 R13 R14 R15 1 0.00460 -0.00154 0.00051 -0.00065 -0.00022 R16 R17 R18 R19 R20 1 -0.00096 -0.00055 0.00028 0.00861 -0.00002 R21 R22 R23 R24 R25 1 0.00006 0.00093 0.00002 -0.00001 0.00002 A1 A2 A3 A4 A5 1 -0.00579 -0.02854 0.03303 -0.01026 0.00892 A6 A7 A8 A9 A10 1 0.00348 -0.02049 0.00092 0.02138 0.00979 A11 A12 A13 A14 A15 1 -0.00722 -0.00509 0.04309 0.00810 -0.05204 A16 A17 A18 A19 A20 1 -0.00783 -0.00279 0.00990 -0.00999 0.01998 A21 A22 A23 A24 A25 1 -0.01803 0.04630 -0.03792 0.00171 -0.01031 A26 A27 A28 A29 A30 1 0.01224 -0.00007 0.01085 -0.00321 0.00079 A31 A32 A33 A34 A35 1 0.00820 -0.00370 -0.00633 0.00448 0.00114 A36 A37 A38 A39 A40 1 -0.00301 0.00358 -0.00526 0.00099 -0.00481 A41 A42 A43 A44 A45 1 0.00906 -0.00231 -0.00069 0.00080 -0.00010 A46 A47 A48 A49 D1 1 -0.00036 0.00042 -0.00004 0.00025 -0.10736 D2 D3 D4 D5 D6 1 -0.10634 -0.11487 -0.14068 -0.13966 -0.14820 D7 D8 D9 D10 D11 1 -0.13296 -0.13194 -0.14048 0.16811 0.23237 D12 D13 D14 D15 D16 1 0.23600 0.21292 0.27718 0.28081 0.20935 D17 D18 D19 D20 D21 1 0.27361 0.27724 -0.01521 -0.02256 -0.02174 D22 D23 D24 D25 D26 1 -0.02909 -0.02650 -0.03385 0.02345 0.03100 D27 D28 D29 D30 D31 1 0.03604 0.00831 0.01586 0.02091 0.01125 D32 D33 D34 D35 D36 1 0.01880 0.02384 -0.14153 -0.18986 -0.19704 D37 D38 D39 D40 D41 1 -0.11867 -0.16700 -0.17417 -0.13807 -0.18640 D42 D43 D44 D45 D46 1 -0.19357 0.02582 0.09634 -0.01030 0.06022 D47 D48 D49 D50 D51 1 -0.01622 0.05429 0.03401 0.04284 0.03176 D52 D53 D54 D55 D56 1 0.00680 0.01563 0.00455 0.01263 0.02146 D57 D58 D59 D60 D61 1 0.01038 0.03020 -0.02131 0.03873 -0.01277 D62 D63 D64 D65 D66 1 0.01372 0.01081 0.00854 0.00563 -0.05656 D67 D68 D69 D70 D71 1 -0.05570 0.01226 0.01312 0.00309 -0.00470 D72 D73 D74 D75 D76 1 -0.00445 -0.00375 -0.01154 -0.01129 -0.00823 D77 D78 D79 D80 D81 1 -0.01602 -0.01577 -0.00664 -0.00740 -0.00052 D82 1 0.00207 RFO step: Lambda0=6.035077059D-03 Lambda=-9.08270462D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.02341078 RMS(Int)= 0.00046362 Iteration 2 RMS(Cart)= 0.00052610 RMS(Int)= 0.00007571 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95199 0.00208 0.00000 -0.00152 -0.00150 2.95049 R2 2.97692 -0.00103 0.00000 0.00152 0.00155 2.97847 R3 2.04434 -0.00010 0.00000 -0.00006 -0.00006 2.04428 R4 2.04662 -0.00016 0.00000 -0.00027 -0.00027 2.04635 R5 2.82722 0.00014 0.00000 -0.00073 -0.00073 2.82649 R6 2.03903 0.00000 0.00000 0.00020 0.00020 2.03923 R7 2.96506 0.00037 0.00000 -0.00014 -0.00016 2.96490 R8 2.96734 0.00145 0.00000 -0.00037 -0.00036 2.96698 R9 2.81932 0.00004 0.00000 0.00075 0.00075 2.82006 R10 2.03930 0.00004 0.00000 0.00018 0.00018 2.03948 R11 2.95912 0.00056 0.00000 -0.00246 -0.00246 2.95666 R12 2.04514 0.00002 0.00000 0.00044 0.00044 2.04559 R13 2.04709 -0.00039 0.00000 -0.00017 -0.00017 2.04692 R14 2.49119 0.00016 0.00000 -0.00020 -0.00021 2.49098 R15 2.80424 -0.00002 0.00000 0.00003 0.00002 2.80427 R16 2.80406 -0.00007 0.00000 0.00025 0.00024 2.80430 R17 2.04579 0.00000 0.00000 0.00020 0.00020 2.04599 R18 2.04509 0.00001 0.00000 0.00006 0.00006 2.04514 R19 2.90269 0.00073 0.00000 -0.00005 -0.00007 2.90261 R20 2.04316 0.00003 0.00000 0.00009 0.00009 2.04325 R21 2.04809 -0.00065 0.00000 -0.00007 -0.00007 2.04802 R22 2.64147 -0.00003 0.00000 -0.00017 -0.00016 2.64131 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64193 0.00002 0.00000 0.00014 0.00015 2.64207 R25 2.24587 -0.00002 0.00000 -0.00003 -0.00003 2.24585 A1 1.87284 0.00031 0.00000 0.00361 0.00316 1.87601 A2 1.93634 -0.00013 0.00000 0.00716 0.00727 1.94361 A3 1.90590 0.00032 0.00000 -0.00970 -0.00956 1.89634 A4 1.93595 -0.00041 0.00000 0.00230 0.00238 1.93833 A5 1.92178 0.00000 0.00000 -0.00214 -0.00202 1.91977 A6 1.89105 -0.00008 0.00000 -0.00146 -0.00151 1.88954 A7 1.78119 0.00026 0.00000 0.00910 0.00901 1.79021 A8 1.99254 -0.00016 0.00000 -0.00229 -0.00217 1.99038 A9 1.78316 0.00097 0.00000 -0.00341 -0.00352 1.77964 A10 1.95555 0.00021 0.00000 -0.00200 -0.00200 1.95355 A11 1.96587 -0.00093 0.00000 -0.00129 -0.00122 1.96465 A12 1.97100 -0.00027 0.00000 0.00048 0.00047 1.97147 A13 1.82823 0.00034 0.00000 -0.01009 -0.01020 1.81804 A14 1.93419 0.00004 0.00000 -0.00152 -0.00143 1.93276 A15 1.93381 0.00029 0.00000 0.01361 0.01352 1.94733 A16 2.00612 -0.00005 0.00000 0.00073 0.00070 2.00682 A17 1.79516 -0.00075 0.00000 0.00112 0.00122 1.79638 A18 1.95828 0.00012 0.00000 -0.00333 -0.00335 1.95493 A19 1.94300 0.00002 0.00000 0.00247 0.00196 1.94496 A20 1.91215 0.00009 0.00000 -0.00562 -0.00553 1.90662 A21 1.93622 -0.00039 0.00000 0.00506 0.00513 1.94135 A22 1.88540 0.00039 0.00000 -0.01238 -0.01225 1.87315 A23 1.90496 0.00010 0.00000 0.01076 0.01085 1.91581 A24 1.88034 -0.00020 0.00000 -0.00084 -0.00085 1.87949 A25 2.05187 -0.00006 0.00000 0.00207 0.00198 2.05385 A26 2.28986 0.00041 0.00000 -0.00010 -0.00006 2.28980 A27 1.90482 -0.00006 0.00000 0.00029 0.00029 1.90512 A28 1.99662 0.00037 0.00000 -0.00148 -0.00157 1.99505 A29 2.36617 -0.00028 0.00000 0.00043 0.00048 2.36664 A30 1.90985 0.00004 0.00000 -0.00020 -0.00020 1.90964 A31 1.85960 0.00002 0.00000 -0.00096 -0.00094 1.85866 A32 1.98431 -0.00033 0.00000 -0.00166 -0.00159 1.98272 A33 1.86537 0.00054 0.00000 0.00455 0.00440 1.86976 A34 1.88261 0.00010 0.00000 -0.00116 -0.00119 1.88142 A35 1.90411 0.00014 0.00000 0.00088 0.00097 1.90508 A36 1.96407 -0.00044 0.00000 -0.00155 -0.00154 1.96253 A37 1.89729 0.00007 0.00000 0.00101 0.00096 1.89825 A38 1.99424 -0.00024 0.00000 -0.00096 -0.00092 1.99331 A39 1.83806 0.00026 0.00000 0.00114 0.00114 1.83919 A40 1.97465 0.00000 0.00000 -0.00147 -0.00141 1.97323 A41 1.87954 0.00005 0.00000 -0.00053 -0.00057 1.87897 A42 1.87153 -0.00013 0.00000 0.00100 0.00099 1.87253 A43 1.83854 -0.00002 0.00000 0.00008 0.00008 1.83862 A44 2.30066 0.00003 0.00000 -0.00017 -0.00016 2.30049 A45 2.14394 -0.00001 0.00000 0.00008 0.00009 2.14402 A46 1.84113 -0.00001 0.00000 -0.00015 -0.00016 1.84097 A47 2.29820 0.00003 0.00000 0.00010 0.00011 2.29831 A48 2.14378 -0.00002 0.00000 0.00005 0.00005 2.14383 A49 1.93005 0.00005 0.00000 0.00004 0.00004 1.93009 D1 -1.10338 0.00052 0.00000 0.03516 0.03517 -1.06821 D2 3.06628 0.00017 0.00000 0.03284 0.03284 3.09912 D3 0.93267 -0.00006 0.00000 0.03575 0.03576 0.96842 D4 1.01396 0.00014 0.00000 0.04456 0.04454 1.05851 D5 -1.09956 -0.00021 0.00000 0.04224 0.04222 -1.05735 D6 3.05001 -0.00044 0.00000 0.04516 0.04513 3.09514 D7 3.09710 0.00016 0.00000 0.04100 0.04103 3.13814 D8 0.98358 -0.00019 0.00000 0.03868 0.03871 1.02228 D9 -1.15004 -0.00042 0.00000 0.04160 0.04162 -1.10841 D10 0.22052 -0.00035 0.00000 -0.05275 -0.05276 0.16776 D11 2.30481 0.00021 0.00000 -0.07024 -0.07028 2.23452 D12 -1.90458 -0.00022 0.00000 -0.07172 -0.07170 -1.97627 D13 -1.89707 -0.00014 0.00000 -0.06520 -0.06518 -1.96224 D14 0.18722 0.00041 0.00000 -0.08270 -0.08270 0.10452 D15 2.26102 -0.00002 0.00000 -0.08417 -0.08411 2.17691 D16 2.29301 0.00023 0.00000 -0.06346 -0.06350 2.22951 D17 -1.90589 0.00078 0.00000 -0.08096 -0.08102 -1.98691 D18 0.16791 0.00035 0.00000 -0.08243 -0.08244 0.08547 D19 1.01172 -0.00039 0.00000 0.00250 0.00236 1.01408 D20 -1.80742 -0.00162 0.00000 -0.00731 -0.00741 -1.81483 D21 -3.13251 -0.00031 0.00000 0.00436 0.00431 -3.12820 D22 0.33154 -0.00154 0.00000 -0.00546 -0.00546 0.32607 D23 -0.88751 -0.00129 0.00000 0.00221 0.00221 -0.88530 D24 2.57654 -0.00252 0.00000 -0.00761 -0.00756 2.56897 D25 -1.45152 0.00197 0.00000 0.00459 0.00474 -1.44678 D26 2.60773 0.00209 0.00000 0.00647 0.00655 2.61428 D27 0.55861 0.00220 0.00000 0.00502 0.00510 0.56371 D28 0.44648 0.00243 0.00000 0.01278 0.01279 0.45927 D29 -1.77747 0.00255 0.00000 0.01465 0.01461 -1.76286 D30 2.45660 0.00266 0.00000 0.01321 0.01315 2.46976 D31 2.68341 0.00169 0.00000 0.00930 0.00937 2.69278 D32 0.45947 0.00180 0.00000 0.01118 0.01118 0.47065 D33 -1.58965 0.00192 0.00000 0.00973 0.00973 -1.57992 D34 0.82336 -0.00030 0.00000 0.04102 0.04098 0.86434 D35 -1.27677 -0.00068 0.00000 0.05442 0.05439 -1.22238 D36 2.96651 -0.00071 0.00000 0.05646 0.05642 3.02293 D37 2.99660 -0.00013 0.00000 0.03454 0.03454 3.03114 D38 0.89647 -0.00050 0.00000 0.04793 0.04795 0.94442 D39 -1.14343 -0.00053 0.00000 0.04997 0.04997 -1.09346 D40 -1.10086 0.00027 0.00000 0.03908 0.03911 -1.06175 D41 3.08219 -0.00010 0.00000 0.05248 0.05252 3.13471 D42 1.04229 -0.00013 0.00000 0.05452 0.05455 1.09684 D43 -1.06322 0.00051 0.00000 -0.00442 -0.00426 -1.06748 D44 1.90165 0.00157 0.00000 -0.01492 -0.01481 1.88683 D45 3.09314 0.00025 0.00000 0.00424 0.00430 3.09745 D46 -0.22518 0.00131 0.00000 -0.00627 -0.00625 -0.23143 D47 0.95952 0.00065 0.00000 0.00718 0.00721 0.96674 D48 -2.35880 0.00172 0.00000 -0.00333 -0.00334 -2.36213 D49 2.66879 0.00142 0.00000 0.00533 0.00524 2.67403 D50 -1.54308 0.00137 0.00000 0.00230 0.00223 -1.54084 D51 0.63479 0.00099 0.00000 0.00258 0.00246 0.63724 D52 0.72325 0.00130 0.00000 0.01091 0.01092 0.73417 D53 2.79457 0.00125 0.00000 0.00788 0.00791 2.80248 D54 -1.31076 0.00087 0.00000 0.00817 0.00814 -1.30262 D55 -1.44231 0.00178 0.00000 0.01115 0.01113 -1.43118 D56 0.62900 0.00173 0.00000 0.00811 0.00812 0.63713 D57 2.80686 0.00135 0.00000 0.00840 0.00835 2.81521 D58 0.11232 -0.00040 0.00000 -0.01138 -0.01138 0.10095 D59 -2.89839 -0.00115 0.00000 -0.00371 -0.00368 -2.90207 D60 2.99877 0.00066 0.00000 -0.00377 -0.00378 2.99499 D61 -0.01195 -0.00009 0.00000 0.00391 0.00391 -0.00804 D62 2.86325 0.00116 0.00000 0.00618 0.00612 2.86937 D63 -0.26576 0.00104 0.00000 0.00646 0.00641 -0.25935 D64 0.02359 0.00001 0.00000 -0.00327 -0.00327 0.02032 D65 -3.10542 -0.00011 0.00000 -0.00300 -0.00298 -3.10840 D66 -2.97509 -0.00092 0.00000 0.00714 0.00718 -2.96791 D67 0.15527 -0.00096 0.00000 0.00733 0.00736 0.16264 D68 -0.00410 0.00013 0.00000 -0.00310 -0.00311 -0.00721 D69 3.12627 0.00010 0.00000 -0.00291 -0.00293 3.12333 D70 0.57012 -0.00192 0.00000 -0.01608 -0.01612 0.55399 D71 2.80517 -0.00218 0.00000 -0.01766 -0.01766 2.78751 D72 -1.41291 -0.00229 0.00000 -0.01764 -0.01764 -1.43055 D73 -1.43414 -0.00229 0.00000 -0.01777 -0.01781 -1.45194 D74 0.80091 -0.00255 0.00000 -0.01935 -0.01934 0.78157 D75 2.86602 -0.00267 0.00000 -0.01934 -0.01932 2.84670 D76 2.76026 -0.00224 0.00000 -0.01592 -0.01599 2.74427 D77 -1.28788 -0.00249 0.00000 -0.01750 -0.01752 -1.30540 D78 0.77723 -0.00261 0.00000 -0.01749 -0.01750 0.75973 D79 0.01960 -0.00012 0.00000 0.00094 0.00096 0.02056 D80 -3.11204 -0.00009 0.00000 0.00078 0.00080 -3.11124 D81 -0.02635 0.00007 0.00000 0.00125 0.00124 -0.02510 D82 3.10406 0.00018 0.00000 0.00101 0.00098 3.10504 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.114302 0.001800 NO RMS Displacement 0.023385 0.001200 NO Predicted change in Energy=-1.507778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038430 -0.144229 0.137430 2 6 0 0.048198 0.054288 1.683667 3 6 0 2.489105 0.080943 0.702294 4 6 0 1.417424 0.020626 -0.443542 5 1 0 -0.449490 -1.113023 -0.113032 6 1 0 -0.689526 0.617211 -0.273567 7 1 0 1.654063 -0.836097 -1.061429 8 1 0 1.494322 0.905158 -1.064005 9 6 0 0.961363 -1.053447 2.103453 10 6 0 2.165064 -1.091000 1.567480 11 1 0 3.487399 0.082572 0.292192 12 1 0 -0.904771 0.003795 2.187437 13 6 0 2.244670 1.297605 1.655158 14 1 0 2.660330 1.023453 2.616558 15 1 0 2.733337 2.207104 1.330707 16 6 0 0.724161 1.465933 1.793020 17 1 0 0.438201 2.027585 2.671571 18 1 0 0.375037 2.019455 0.929151 19 6 0 2.785736 -2.410954 1.840729 20 6 0 0.682837 -2.351527 2.766423 21 8 0 1.837890 -3.118288 2.585640 22 8 0 3.837647 -2.870492 1.533615 23 8 0 -0.276682 -2.756917 3.338608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561334 0.000000 3 C 2.599655 2.630936 0.000000 4 C 1.576139 2.530005 1.570057 0.000000 5 H 1.081787 2.199645 3.275004 2.209019 0.000000 6 H 1.082883 2.166075 3.368023 2.196370 1.754166 7 H 2.186430 3.302596 2.156149 1.082478 2.324022 8 H 2.212235 3.219464 2.188318 1.083183 2.959021 9 C 2.385689 1.495717 2.363066 2.801572 2.628092 10 C 2.792276 2.409628 1.492314 2.416379 3.108135 11 H 3.536504 3.710135 1.079249 2.197713 4.134338 12 H 2.230468 1.079113 3.705400 3.509262 2.597445 13 C 3.097568 2.524111 1.564597 2.592210 4.024441 14 H 3.846149 2.938162 2.140572 3.451766 4.656842 15 H 3.825620 3.459648 2.230496 3.108098 4.820583 16 C 2.432107 1.568956 2.494576 2.751679 3.414895 17 H 3.371324 2.240972 3.445820 3.832843 4.290155 18 H 2.340792 2.130257 2.877252 2.639351 3.402706 19 C 4.001897 3.687302 2.755644 3.605933 3.996060 20 C 3.507705 2.713499 3.666080 4.058399 3.332765 21 O 4.284779 3.752572 3.769105 4.382410 4.066452 22 O 4.940223 4.789235 3.349720 4.257369 4.917284 23 O 4.138895 3.278301 4.759536 4.988928 3.827019 6 7 8 9 10 6 H 0.000000 7 H 2.867968 0.000000 8 H 2.340277 1.748569 0.000000 9 C 3.341670 3.247084 3.762043 0.000000 10 C 3.802121 2.690216 3.370350 1.318170 0.000000 11 H 4.248838 2.457105 2.547210 3.309390 2.179955 12 H 2.545417 4.219974 4.140045 2.146455 3.317651 13 C 3.576649 3.504475 2.847961 2.715749 2.391539 14 H 4.442903 4.242415 3.862656 2.731900 2.411797 15 H 4.100908 4.018486 2.994139 3.790544 3.355069 16 C 2.643789 3.783113 3.011679 2.549492 2.943633 17 H 3.454672 4.859453 4.041010 3.176352 3.731842 18 H 2.132162 3.708436 2.543055 3.341480 3.645078 19 C 5.071240 3.490470 4.593673 2.289145 1.483973 20 C 4.465235 4.229924 5.092807 1.483953 2.285474 21 O 5.340117 4.306193 5.442983 2.294422 2.292071 22 O 5.993769 3.954877 5.147264 3.449547 2.442390 23 O 4.960140 5.174713 5.994185 2.441347 3.445911 11 12 13 14 15 11 H 0.000000 12 H 4.784278 0.000000 13 C 2.208700 3.446192 0.000000 14 H 2.640450 3.732799 1.082692 0.000000 15 H 2.482088 4.338707 1.082244 1.749220 0.000000 16 C 3.435354 2.224147 1.535997 2.150059 2.190857 17 H 4.329218 2.476628 2.197566 2.439090 2.664168 18 H 3.720757 2.698902 2.131591 3.010303 2.399592 19 C 3.017941 4.423919 3.752412 3.523178 4.646431 20 C 4.462312 2.898839 4.121941 3.914515 5.200668 21 O 4.269226 4.174704 4.531156 4.222722 5.544049 22 O 3.222482 5.583863 4.463785 4.209708 5.200255 23 O 5.613525 3.056342 5.062645 4.841343 6.142751 16 17 18 19 20 16 C 0.000000 17 H 1.081239 0.000000 18 H 1.083763 1.743583 0.000000 19 C 4.391198 5.089385 5.125521 0.000000 20 C 3.939825 4.386965 4.751399 2.298396 0.000000 21 O 4.783693 5.333528 5.592879 1.397722 1.398125 22 O 5.344685 6.069788 6.022177 1.188280 3.426655 23 O 4.606842 4.883386 5.389244 3.426622 1.188450 21 22 23 21 O 0.000000 22 O 2.273144 0.000000 23 O 2.273536 4.494285 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 -1.558843 0.773667 1.375903 2 6 0 -1.117623 1.287442 -0.030910 3 6 0 -1.065263 -1.342901 -0.050535 4 6 0 -1.660143 -0.797187 1.296088 5 1 0 -0.861025 1.079655 2.143813 6 1 0 -2.528098 1.195769 1.610443 7 1 0 -1.084839 -1.233200 2.102732 8 1 0 -2.685043 -1.130221 1.405424 9 6 0 0.216472 0.635795 -0.211787 10 6 0 0.267664 -0.680202 -0.156071 11 1 0 -1.038904 -2.421823 -0.047252 12 1 0 -1.054836 2.362060 -0.106653 13 6 0 -1.835583 -0.778974 -1.290114 14 1 0 -1.134844 -0.783118 -2.115444 15 1 0 -2.689857 -1.377569 -1.578477 16 6 0 -2.219736 0.671668 -0.962464 17 1 0 -2.436636 1.261374 -1.842396 18 1 0 -3.121613 0.645300 -0.362078 19 6 0 1.680700 -1.113711 -0.023507 20 6 0 1.592671 1.181398 -0.109261 21 8 0 2.430524 0.065849 -0.018115 22 8 0 2.172949 -2.190727 0.075169 23 8 0 2.000753 2.297354 -0.086324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849089 0.8021960 0.6130412 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0788933566 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699469599 A.U. after 12 cycles Convg = 0.7061D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002840211 0.001505763 -0.002069240 2 6 0.000537278 0.000840600 0.000686386 3 6 0.002406998 0.000554970 0.002334430 4 6 -0.000802432 -0.001357021 -0.000671227 5 1 0.000989619 -0.000447935 0.000555122 6 1 -0.000592521 -0.001282219 -0.001013217 7 1 0.000008702 0.001299589 -0.001842114 8 1 -0.000780588 0.000503625 0.001324165 9 6 -0.001915154 -0.002459020 -0.002396321 10 6 -0.005162692 -0.001909158 -0.004674018 11 1 0.000570550 -0.002799525 0.001280413 12 1 -0.001739201 0.000848468 -0.003213286 13 6 0.001407894 -0.002218734 0.001436661 14 1 0.002432221 0.004460445 0.000202167 15 1 -0.002437100 -0.000454540 -0.004958869 16 6 -0.000884400 0.000139555 -0.001112723 17 1 0.002298978 -0.004552568 0.003695659 18 1 -0.001878374 0.004142484 0.004261106 19 6 0.002128372 0.001713293 0.003102639 20 6 0.000667698 0.001617245 0.003389861 21 8 0.000235634 0.000230117 0.000458731 22 8 -0.000203412 -0.000191936 -0.000385859 23 8 -0.000128279 -0.000183498 -0.000390469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162692 RMS 0.002129015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002607378 RMS 0.000996788 Search for a saddle point. Step number 102 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101102 Eigenvalues --- 0.00448 0.00525 0.00664 0.01512 0.01519 Eigenvalues --- 0.02077 0.02261 0.02506 0.03155 0.03297 Eigenvalues --- 0.04559 0.04677 0.04754 0.04870 0.04952 Eigenvalues --- 0.04993 0.05227 0.05832 0.05871 0.06956 Eigenvalues --- 0.07770 0.07778 0.08282 0.08304 0.09020 Eigenvalues --- 0.09212 0.09407 0.09832 0.11005 0.11284 Eigenvalues --- 0.11682 0.13038 0.14433 0.15195 0.21445 Eigenvalues --- 0.22124 0.23102 0.23480 0.24043 0.25196 Eigenvalues --- 0.25599 0.26337 0.27537 0.27811 0.28907 Eigenvalues --- 0.29927 0.33793 0.35210 0.36227 0.36816 Eigenvalues --- 0.36989 0.37128 0.37393 0.37656 0.37807 Eigenvalues --- 0.37847 0.38056 0.38091 0.38309 0.38528 Eigenvalues --- 0.59556 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00495 -0.00287 0.00018 0.00084 0.00374 R6 R7 R8 R9 R10 1 -0.00072 0.00234 0.00319 -0.00198 -0.00070 R11 R12 R13 R14 R15 1 0.00949 -0.00133 0.00051 0.00092 -0.00004 R16 R17 R18 R19 R20 1 -0.00082 -0.00065 -0.00024 -0.00292 -0.00029 R21 R22 R23 R24 R25 1 0.00011 0.00050 0.00001 -0.00048 0.00012 A1 A2 A3 A4 A5 1 -0.01204 -0.02167 0.03036 -0.00695 0.00597 A6 A7 A8 A9 A10 1 0.00537 -0.03286 0.00937 0.00809 0.00477 A11 A12 A13 A14 A15 1 0.00828 0.00011 0.02927 0.00283 -0.03855 A16 A17 A18 A19 A20 1 0.00022 -0.00651 0.01135 -0.00355 0.01616 A21 A22 A23 A24 A25 1 -0.01544 0.03585 -0.03305 0.00253 -0.00479 A26 A27 A28 A29 A30 1 -0.00406 -0.00117 0.00278 -0.00081 0.00074 A31 A32 A33 A34 A35 1 0.00126 0.00919 -0.01857 0.00324 -0.00357 A36 A37 A38 A39 A40 1 0.00782 -0.00605 0.00637 -0.00443 0.00834 A41 A42 A43 A44 A45 1 -0.00084 -0.00464 -0.00020 0.00042 -0.00023 A46 A47 A48 A49 D1 1 0.00073 -0.00061 -0.00012 -0.00024 -0.11844 D2 D3 D4 D5 D6 1 -0.10764 -0.11807 -0.14823 -0.13743 -0.14786 D7 D8 D9 D10 D11 1 -0.13540 -0.12460 -0.13503 0.17403 0.22640 D12 D13 D14 D15 D16 1 0.23033 0.21287 0.26525 0.26918 0.20672 D17 D18 D19 D20 D21 1 0.25910 0.26303 -0.00322 0.04146 -0.00991 D22 D23 D24 D25 D26 1 0.03478 0.00130 0.04599 -0.03430 -0.04540 D27 D28 D29 D30 D31 1 -0.04031 -0.06468 -0.07578 -0.07069 -0.05085 D32 D33 D34 D35 D36 1 -0.06195 -0.05686 -0.13046 -0.17065 -0.17618 D37 D38 D39 D40 D41 1 -0.11020 -0.15040 -0.15593 -0.12200 -0.16220 D42 D43 D44 D45 D46 1 -0.16772 0.00913 0.03056 -0.01500 0.00643 D47 D48 D49 D50 D51 1 -0.02467 -0.00324 -0.04067 -0.03057 -0.02814 D52 D53 D54 D55 D56 1 -0.05552 -0.04542 -0.04299 -0.05785 -0.04775 D57 D58 D59 D60 D61 1 -0.04532 0.03941 0.02379 0.00368 -0.01194 D62 D63 D64 D65 D66 1 -0.03148 -0.03153 0.01079 0.01073 -0.01218 D67 D68 D69 D70 D71 1 -0.01319 0.00868 0.00768 0.07689 0.08685 D72 D73 D74 D75 D76 1 0.08550 0.08698 0.09694 0.09558 0.08036 D77 D78 D79 D80 D81 1 0.09032 0.08897 -0.00159 -0.00071 -0.00513 D82 1 -0.00508 RFO step: Lambda0=4.969779530D-03 Lambda=-9.19091393D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.092 Iteration 1 RMS(Cart)= 0.02314585 RMS(Int)= 0.00047486 Iteration 2 RMS(Cart)= 0.00053805 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95049 0.00215 0.00000 0.00161 0.00163 2.95212 R2 2.97847 -0.00107 0.00000 -0.00225 -0.00222 2.97626 R3 2.04428 -0.00010 0.00000 0.00006 0.00006 2.04434 R4 2.04635 -0.00016 0.00000 0.00023 0.00023 2.04659 R5 2.82649 0.00015 0.00000 0.00050 0.00050 2.82699 R6 2.03923 0.00000 0.00000 -0.00017 -0.00017 2.03905 R7 2.96490 0.00038 0.00000 -0.00007 -0.00009 2.96480 R8 2.96698 0.00149 0.00000 0.00014 0.00014 2.96712 R9 2.82006 0.00005 0.00000 -0.00069 -0.00070 2.81937 R10 2.03948 0.00004 0.00000 -0.00017 -0.00017 2.03932 R11 2.95666 0.00061 0.00000 0.00223 0.00223 2.95889 R12 2.04559 0.00002 0.00000 -0.00044 -0.00044 2.04514 R13 2.04692 -0.00040 0.00000 0.00014 0.00014 2.04706 R14 2.49098 0.00021 0.00000 0.00008 0.00007 2.49105 R15 2.80427 -0.00002 0.00000 -0.00004 -0.00004 2.80422 R16 2.80430 -0.00007 0.00000 -0.00028 -0.00027 2.80403 R17 2.04599 -0.00002 0.00000 -0.00020 -0.00020 2.04579 R18 2.04514 0.00000 0.00000 0.00000 0.00000 2.04514 R19 2.90261 0.00073 0.00000 0.00094 0.00091 2.90352 R20 2.04325 0.00003 0.00000 -0.00005 -0.00005 2.04319 R21 2.04802 -0.00068 0.00000 0.00003 0.00003 2.04804 R22 2.64131 -0.00003 0.00000 0.00021 0.00022 2.64153 R23 2.24552 -0.00001 0.00000 0.00000 0.00000 2.24553 R24 2.64207 0.00001 0.00000 -0.00008 -0.00008 2.64199 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87601 0.00031 0.00000 -0.00224 -0.00268 1.87333 A2 1.94361 -0.00016 0.00000 -0.00792 -0.00782 1.93579 A3 1.89634 0.00038 0.00000 0.00967 0.00981 1.90615 A4 1.93833 -0.00044 0.00000 -0.00281 -0.00273 1.93560 A5 1.91977 0.00001 0.00000 0.00223 0.00234 1.92210 A6 1.88954 -0.00008 0.00000 0.00142 0.00138 1.89092 A7 1.79021 0.00021 0.00000 -0.00806 -0.00814 1.78206 A8 1.99038 -0.00014 0.00000 0.00146 0.00158 1.99196 A9 1.77964 0.00100 0.00000 0.00468 0.00457 1.78420 A10 1.95355 0.00023 0.00000 0.00232 0.00231 1.95587 A11 1.96465 -0.00095 0.00000 -0.00004 0.00004 1.96469 A12 1.97147 -0.00028 0.00000 -0.00080 -0.00081 1.97066 A13 1.81804 0.00039 0.00000 0.01130 0.01119 1.82922 A14 1.93276 0.00005 0.00000 0.00158 0.00168 1.93444 A15 1.94733 0.00021 0.00000 -0.01397 -0.01405 1.93328 A16 2.00682 -0.00006 0.00000 -0.00116 -0.00119 2.00563 A17 1.79638 -0.00078 0.00000 -0.00157 -0.00145 1.79493 A18 1.95493 0.00016 0.00000 0.00339 0.00336 1.95829 A19 1.94496 0.00002 0.00000 -0.00158 -0.00208 1.94287 A20 1.90662 0.00013 0.00000 0.00556 0.00565 1.91227 A21 1.94135 -0.00043 0.00000 -0.00526 -0.00521 1.93614 A22 1.87315 0.00045 0.00000 0.01259 0.01272 1.88587 A23 1.91581 0.00006 0.00000 -0.01109 -0.01100 1.90482 A24 1.87949 -0.00020 0.00000 0.00063 0.00062 1.88011 A25 2.05385 -0.00008 0.00000 -0.00226 -0.00234 2.05151 A26 2.28980 0.00042 0.00000 0.00133 0.00138 2.29118 A27 1.90512 -0.00007 0.00000 -0.00021 -0.00019 1.90492 A28 1.99505 0.00038 0.00000 0.00226 0.00216 1.99722 A29 2.36664 -0.00027 0.00000 -0.00061 -0.00058 2.36606 A30 1.90964 0.00003 0.00000 0.00024 0.00023 1.90987 A31 1.85866 0.00002 0.00000 0.00144 0.00145 1.86011 A32 1.98272 -0.00032 0.00000 0.00076 0.00083 1.98355 A33 1.86976 0.00053 0.00000 -0.00364 -0.00378 1.86598 A34 1.88142 0.00011 0.00000 0.00123 0.00121 1.88263 A35 1.90508 0.00011 0.00000 -0.00057 -0.00049 1.90459 A36 1.96253 -0.00042 0.00000 0.00080 0.00079 1.96332 A37 1.89825 0.00007 0.00000 -0.00030 -0.00033 1.89792 A38 1.99331 -0.00023 0.00000 0.00012 0.00015 1.99346 A39 1.83919 0.00025 0.00000 -0.00060 -0.00062 1.83858 A40 1.97323 0.00003 0.00000 0.00048 0.00053 1.97377 A41 1.87897 0.00004 0.00000 0.00131 0.00128 1.88025 A42 1.87253 -0.00013 0.00000 -0.00101 -0.00101 1.87151 A43 1.83862 -0.00002 0.00000 -0.00013 -0.00014 1.83848 A44 2.30049 0.00004 0.00000 0.00019 0.00019 2.30069 A45 2.14402 -0.00002 0.00000 -0.00006 -0.00006 2.14396 A46 1.84097 0.00000 0.00000 0.00007 0.00006 1.84103 A47 2.29831 0.00004 0.00000 -0.00002 -0.00002 2.29829 A48 2.14383 -0.00004 0.00000 -0.00004 -0.00003 2.14380 A49 1.93009 0.00006 0.00000 0.00001 0.00001 1.93010 D1 -1.06821 0.00038 0.00000 -0.03467 -0.03466 -1.10288 D2 3.09912 0.00003 0.00000 -0.03298 -0.03297 3.06614 D3 0.96842 -0.00022 0.00000 -0.03587 -0.03586 0.93257 D4 1.05851 -0.00006 0.00000 -0.04448 -0.04449 1.01401 D5 -1.05735 -0.00041 0.00000 -0.04278 -0.04280 -1.10015 D6 3.09514 -0.00066 0.00000 -0.04567 -0.04569 3.04946 D7 3.13814 -0.00001 0.00000 -0.04136 -0.04133 3.09680 D8 1.02228 -0.00036 0.00000 -0.03966 -0.03964 0.98264 D9 -1.10841 -0.00061 0.00000 -0.04255 -0.04252 -1.15094 D10 0.16776 -0.00011 0.00000 0.05266 0.05264 0.22040 D11 2.23452 0.00053 0.00000 0.07079 0.07075 2.30527 D12 -1.97627 0.00010 0.00000 0.07189 0.07190 -1.90437 D13 -1.96224 0.00015 0.00000 0.06561 0.06563 -1.89661 D14 0.10452 0.00080 0.00000 0.08374 0.08374 0.18826 D15 2.17691 0.00037 0.00000 0.08484 0.08490 2.26180 D16 2.22951 0.00052 0.00000 0.06418 0.06414 2.29365 D17 -1.98691 0.00117 0.00000 0.08231 0.08225 -1.90466 D18 0.08547 0.00074 0.00000 0.08341 0.08340 0.16888 D19 1.01408 -0.00041 0.00000 -0.00282 -0.00297 1.01111 D20 -1.81483 -0.00160 0.00000 0.00234 0.00224 -1.81259 D21 -3.12820 -0.00033 0.00000 -0.00487 -0.00493 -3.13313 D22 0.32607 -0.00151 0.00000 0.00029 0.00029 0.32636 D23 -0.88530 -0.00131 0.00000 -0.00402 -0.00403 -0.88933 D24 2.56897 -0.00250 0.00000 0.00114 0.00118 2.57016 D25 -1.44678 0.00199 0.00000 -0.00154 -0.00139 -1.44818 D26 2.61428 0.00208 0.00000 -0.00203 -0.00195 2.61233 D27 0.56371 0.00220 0.00000 -0.00046 -0.00039 0.56332 D28 0.45927 0.00240 0.00000 -0.00837 -0.00835 0.45091 D29 -1.76286 0.00249 0.00000 -0.00886 -0.00891 -1.77177 D30 2.46976 0.00261 0.00000 -0.00730 -0.00735 2.46241 D31 2.69278 0.00167 0.00000 -0.00587 -0.00581 2.68697 D32 0.47065 0.00175 0.00000 -0.00637 -0.00636 0.46429 D33 -1.57992 0.00187 0.00000 -0.00480 -0.00480 -1.58472 D34 0.86434 -0.00048 0.00000 -0.04192 -0.04195 0.82239 D35 -1.22238 -0.00093 0.00000 -0.05571 -0.05574 -1.27812 D36 3.02293 -0.00097 0.00000 -0.05763 -0.05767 2.96526 D37 3.03114 -0.00027 0.00000 -0.03533 -0.03532 2.99582 D38 0.94442 -0.00072 0.00000 -0.04912 -0.04911 0.89531 D39 -1.09346 -0.00076 0.00000 -0.05104 -0.05104 -1.14450 D40 -1.06175 0.00013 0.00000 -0.04012 -0.04009 -1.10184 D41 3.13471 -0.00032 0.00000 -0.05392 -0.05387 3.08084 D42 1.09684 -0.00036 0.00000 -0.05584 -0.05581 1.04103 D43 -1.06748 0.00054 0.00000 0.00530 0.00545 -1.06203 D44 1.88683 0.00165 0.00000 0.02025 0.02036 1.90719 D45 3.09745 0.00024 0.00000 -0.00390 -0.00384 3.09361 D46 -0.23143 0.00134 0.00000 0.01105 0.01107 -0.22036 D47 0.96674 0.00061 0.00000 -0.00636 -0.00633 0.96041 D48 -2.36213 0.00172 0.00000 0.00858 0.00858 -2.35355 D49 2.67403 0.00138 0.00000 -0.00077 -0.00086 2.67317 D50 -1.54084 0.00135 0.00000 0.00214 0.00207 -1.53877 D51 0.63724 0.00099 0.00000 0.00096 0.00083 0.63807 D52 0.73417 0.00124 0.00000 -0.00735 -0.00734 0.72683 D53 2.80248 0.00121 0.00000 -0.00445 -0.00442 2.79806 D54 -1.30262 0.00085 0.00000 -0.00562 -0.00566 -1.30828 D55 -1.43118 0.00172 0.00000 -0.00680 -0.00682 -1.43800 D56 0.63713 0.00169 0.00000 -0.00390 -0.00389 0.63324 D57 2.81521 0.00133 0.00000 -0.00508 -0.00513 2.81008 D58 0.10095 -0.00036 0.00000 0.01071 0.01073 0.11168 D59 -2.90207 -0.00114 0.00000 -0.00019 -0.00016 -2.90224 D60 2.99499 0.00066 0.00000 0.00699 0.00698 3.00197 D61 -0.00804 -0.00011 0.00000 -0.00391 -0.00391 -0.01194 D62 2.86937 0.00113 0.00000 -0.00214 -0.00220 2.86717 D63 -0.25935 0.00100 0.00000 -0.00266 -0.00271 -0.26205 D64 0.02032 0.00003 0.00000 0.00301 0.00301 0.02333 D65 -3.10840 -0.00009 0.00000 0.00248 0.00250 -3.10590 D66 -2.96791 -0.00095 0.00000 -0.01123 -0.01118 -2.97909 D67 0.16264 -0.00099 0.00000 -0.01122 -0.01118 0.15146 D68 -0.00721 0.00015 0.00000 0.00337 0.00335 -0.00386 D69 3.12333 0.00011 0.00000 0.00338 0.00336 3.12669 D70 0.55399 -0.00187 0.00000 0.01202 0.01198 0.56597 D71 2.78751 -0.00211 0.00000 0.01231 0.01231 2.79982 D72 -1.43055 -0.00222 0.00000 0.01221 0.01221 -1.41834 D73 -1.45194 -0.00223 0.00000 0.01255 0.01251 -1.43943 D74 0.78157 -0.00246 0.00000 0.01283 0.01285 0.79442 D75 2.84670 -0.00258 0.00000 0.01273 0.01274 2.85944 D76 2.74427 -0.00218 0.00000 0.01088 0.01082 2.75509 D77 -1.30540 -0.00241 0.00000 0.01117 0.01115 -1.29424 D78 0.75973 -0.00252 0.00000 0.01106 0.01105 0.77078 D79 0.02056 -0.00013 0.00000 -0.00139 -0.00137 0.01918 D80 -3.11124 -0.00009 0.00000 -0.00140 -0.00138 -3.11261 D81 -0.02510 0.00006 0.00000 -0.00081 -0.00082 -0.02593 D82 3.10504 0.00018 0.00000 -0.00034 -0.00037 3.10468 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.118125 0.001800 NO RMS Displacement 0.023157 0.001200 NO Predicted change in Energy=-1.823523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035090 -0.161560 0.138131 2 6 0 0.048689 0.056397 1.682778 3 6 0 2.489503 0.073554 0.699424 4 6 0 1.413863 0.043796 -0.444005 5 1 0 -0.407113 -1.150842 -0.092635 6 1 0 -0.714587 0.566085 -0.288157 7 1 0 1.655749 -0.773588 -1.110807 8 1 0 1.475425 0.963207 -1.013516 9 6 0 0.959217 -1.052143 2.107081 10 6 0 2.159481 -1.096769 1.563908 11 1 0 3.487191 0.067929 0.288115 12 1 0 -0.904467 0.013334 2.186687 13 6 0 2.250379 1.290574 1.655115 14 1 0 2.657371 1.011292 2.618627 15 1 0 2.746555 2.197674 1.335382 16 6 0 0.729357 1.466405 1.782957 17 1 0 0.440308 2.037511 2.654338 18 1 0 0.385983 2.013088 0.912435 19 6 0 2.778684 -2.416070 1.842799 20 6 0 0.679599 -2.346606 2.776578 21 8 0 1.831893 -3.117256 2.595043 22 8 0 3.828706 -2.879459 1.535002 23 8 0 -0.278812 -2.746799 3.354275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562196 0.000000 3 C 2.596902 2.631511 0.000000 4 C 1.574966 2.527264 1.570133 0.000000 5 H 1.081820 2.194828 3.242976 2.206032 0.000000 6 H 1.083007 2.174157 3.388819 2.197129 1.755166 7 H 2.189375 3.328008 2.165579 1.082244 2.331180 8 H 2.207497 3.182433 2.180367 1.083258 2.976772 9 C 2.378770 1.495979 2.364417 2.813507 2.591399 10 C 2.779136 2.408187 1.491945 2.426633 3.055236 11 H 3.532934 3.710595 1.079161 2.198925 4.098290 12 H 2.232260 1.079021 3.706024 3.506583 2.607293 13 C 3.103755 2.524162 1.565779 2.580798 4.009664 14 H 3.844189 2.931358 2.142632 3.444136 4.627832 15 H 3.838873 3.461826 2.232130 3.095396 4.816370 16 C 2.437232 1.568907 2.492427 2.729784 3.414585 17 H 3.375383 2.241006 3.446450 3.810832 4.292968 18 H 2.346474 2.129750 2.869139 2.602801 3.413154 19 C 3.988236 3.686674 2.754842 3.625347 3.936497 20 C 3.499516 2.714566 3.667082 4.077416 3.292898 21 O 4.272959 3.752880 3.769229 4.404862 4.012922 22 O 4.926169 4.788488 3.348424 4.277073 4.855871 23 O 4.133575 3.280101 4.760902 5.007944 3.800622 6 7 8 9 10 6 H 0.000000 7 H 2.844287 0.000000 8 H 2.340940 1.748840 0.000000 9 C 3.340276 3.304172 3.750497 0.000000 10 C 3.802038 2.740856 3.369651 1.318205 0.000000 11 H 4.270268 2.453429 2.557923 3.309660 2.178757 12 H 2.542920 4.248226 4.099688 2.148231 3.317825 13 C 3.618316 3.502096 2.798091 2.712876 2.390813 14 H 4.474115 4.254142 3.819917 2.720877 2.409201 15 H 4.156617 4.000263 2.942279 3.788325 3.354137 16 C 2.680496 3.774870 2.937700 2.549701 2.943314 17 H 3.486711 4.853442 3.959640 3.180364 3.737420 18 H 2.178644 3.670337 2.449166 3.339373 3.638807 19 C 5.063315 3.561252 4.612648 2.289236 1.483828 20 C 4.451980 4.305696 5.094410 1.483930 2.285326 21 O 5.325824 4.388295 5.458840 2.294420 2.291925 22 O 5.986417 4.019545 5.176771 3.449685 2.442362 23 O 4.942915 5.251004 5.993253 2.441325 3.445764 11 12 13 14 15 11 H 0.000000 12 H 4.784790 0.000000 13 C 2.212070 3.444846 0.000000 14 H 2.647606 3.724136 1.082588 0.000000 15 H 2.486186 4.338897 1.082244 1.749907 0.000000 16 C 3.434521 2.223465 1.536478 2.150049 2.191841 17 H 4.331485 2.474755 2.198344 2.443311 2.661593 18 H 3.713611 2.699629 2.132972 3.012290 2.405256 19 C 3.014842 4.425591 3.748805 3.516168 4.641674 20 C 4.461502 2.902853 4.117536 3.900258 5.196137 21 O 4.267005 4.177919 4.526318 4.210330 5.538216 22 O 3.218456 5.585326 4.460350 4.205260 5.195015 23 O 5.613093 3.061542 5.058095 4.825516 6.138126 16 17 18 19 20 16 C 0.000000 17 H 1.081211 0.000000 18 H 1.083778 1.742921 0.000000 19 C 4.390550 5.095191 5.119377 0.000000 20 C 3.940661 4.392344 4.750597 2.298461 0.000000 21 O 4.783828 5.339630 5.589476 1.397836 1.398083 22 O 5.343592 6.075422 6.014727 1.188283 3.426706 23 O 4.608311 4.888422 5.390831 3.426692 1.188461 21 22 23 21 O 0.000000 22 O 2.273213 0.000000 23 O 2.273487 4.494336 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 -1.542059 0.773254 1.381396 2 6 0 -1.112826 1.291125 -0.028577 3 6 0 -1.068338 -1.339908 -0.051794 4 6 0 -1.690696 -0.791487 1.281331 5 1 0 -0.811014 1.044326 2.131347 6 1 0 -2.490216 1.221131 1.652153 7 1 0 -1.173839 -1.258343 2.109675 8 1 0 -2.731929 -1.085524 1.334479 9 6 0 0.219846 0.636383 -0.210929 10 6 0 0.265945 -0.679587 -0.149607 11 1 0 -1.042474 -2.418752 -0.047988 12 1 0 -1.050112 2.365710 -0.103547 13 6 0 -1.830331 -0.770725 -1.295603 14 1 0 -1.123652 -0.767171 -2.115719 15 1 0 -2.682010 -1.368215 -1.593762 16 6 0 -2.217479 0.677442 -0.958417 17 1 0 -2.440512 1.271504 -1.833839 18 1 0 -3.116451 0.646531 -0.353876 19 6 0 1.677400 -1.118464 -0.019500 20 6 0 1.598125 1.176863 -0.109560 21 8 0 2.431777 0.058335 -0.017065 22 8 0 2.165819 -2.197204 0.079412 23 8 0 2.010489 2.291297 -0.088768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866029 0.8017830 0.6127659 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1656222313 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699655029 A.U. after 12 cycles Convg = 0.8025D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002810768 0.001072163 -0.001826297 2 6 0.000688773 0.000699831 0.000624112 3 6 0.002149216 0.000724947 0.002300800 4 6 -0.000652014 -0.000877458 -0.000667280 5 1 0.000439752 -0.000083184 0.000083432 6 1 -0.000203759 -0.000746146 -0.000569700 7 1 0.000013077 0.000859784 -0.001087082 8 1 -0.000654455 0.000005381 0.000631603 9 6 -0.001830795 -0.002396505 -0.002542742 10 6 -0.004834632 -0.001940659 -0.004599289 11 1 0.000562037 -0.002467620 0.001304284 12 1 -0.001716278 0.000552237 -0.003204599 13 6 0.001192278 -0.002460759 0.001562875 14 1 0.002511415 0.004534333 0.000237948 15 1 -0.002435652 -0.000442688 -0.005046677 16 6 -0.001054067 0.000186879 -0.001248063 17 1 0.002281947 -0.004607926 0.003812396 18 1 -0.001880557 0.004252349 0.004170912 19 6 0.002030439 0.001644129 0.002986364 20 6 0.000678135 0.001633804 0.003388756 21 8 0.000232994 0.000225045 0.000445567 22 8 -0.000195965 -0.000184515 -0.000368851 23 8 -0.000132656 -0.000183423 -0.000388470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046677 RMS 0.002076026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002619151 RMS 0.000975616 Search for a saddle point. Step number 103 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103 Eigenvalues --- 0.00446 0.00538 0.00655 0.01512 0.01519 Eigenvalues --- 0.02070 0.02261 0.02507 0.03155 0.03298 Eigenvalues --- 0.04557 0.04677 0.04756 0.04870 0.04951 Eigenvalues --- 0.04993 0.05226 0.05834 0.05876 0.06956 Eigenvalues --- 0.07769 0.07778 0.08282 0.08303 0.09018 Eigenvalues --- 0.09215 0.09406 0.09838 0.11012 0.11287 Eigenvalues --- 0.11683 0.13037 0.14445 0.15208 0.21448 Eigenvalues --- 0.22118 0.23101 0.23448 0.24033 0.25125 Eigenvalues --- 0.25597 0.26322 0.27510 0.27778 0.28838 Eigenvalues --- 0.29920 0.33783 0.35201 0.36234 0.36816 Eigenvalues --- 0.36989 0.37128 0.37393 0.37655 0.37806 Eigenvalues --- 0.37845 0.38055 0.38090 0.38309 0.38528 Eigenvalues --- 0.59523 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00510 -0.00296 0.00019 0.00085 0.00342 R6 R7 R8 R9 R10 1 -0.00069 0.00186 0.00263 -0.00219 -0.00066 R11 R12 R13 R14 R15 1 0.00902 -0.00136 0.00052 0.00064 -0.00006 R16 R17 R18 R19 R20 1 -0.00087 -0.00064 -0.00020 -0.00223 -0.00027 R21 R22 R23 R24 R25 1 0.00013 0.00062 0.00001 -0.00042 0.00011 A1 A2 A3 A4 A5 1 -0.01448 -0.02166 0.03154 -0.00663 0.00690 A6 A7 A8 A9 A10 1 0.00502 -0.03289 0.00962 0.00827 0.00507 A11 A12 A13 A14 A15 1 0.00811 -0.00044 0.02988 0.00378 -0.04045 A16 A17 A18 A19 A20 1 -0.00063 -0.00531 0.01110 -0.00732 0.01720 A21 A22 A23 A24 A25 1 -0.01534 0.03770 -0.03313 0.00255 -0.00579 A26 A27 A28 A29 A30 1 -0.00274 -0.00106 0.00272 -0.00070 0.00080 A31 A32 A33 A34 A35 1 0.00186 0.00866 -0.01864 0.00319 -0.00255 A36 A37 A38 A39 A40 1 0.00695 -0.00608 0.00599 -0.00411 0.00803 A41 A42 A43 A44 A45 1 -0.00023 -0.00472 -0.00031 0.00050 -0.00020 A46 A47 A48 A49 D1 1 0.00059 -0.00052 -0.00006 -0.00021 -0.11854 D2 D3 D4 D5 D6 1 -0.10824 -0.11840 -0.14883 -0.13852 -0.14869 D7 D8 D9 D10 D11 1 -0.13594 -0.12563 -0.13580 0.17477 0.22823 D12 D13 D14 D15 D16 1 0.23281 0.21450 0.26796 0.27253 0.20799 D17 D18 D19 D20 D21 1 0.26145 0.26603 -0.00487 0.03728 -0.01109 D22 D23 D24 D25 D26 1 0.03106 -0.00046 0.04168 -0.02971 -0.04006 D27 D28 D29 D30 D31 1 -0.03487 -0.06010 -0.07045 -0.06526 -0.04645 D32 D33 D34 D35 D36 1 -0.05680 -0.05161 -0.13229 -0.17330 -0.17929 D37 D38 D39 D40 D41 1 -0.11161 -0.15263 -0.15862 -0.12412 -0.16514 D42 D43 D44 D45 D46 1 -0.17113 0.01106 0.03532 -0.01457 0.00969 D47 D48 D49 D50 D51 1 -0.02428 -0.00002 -0.03561 -0.02542 -0.02453 D52 D53 D54 D55 D56 1 -0.05107 -0.04088 -0.04000 -0.05299 -0.04280 D57 D58 D59 D60 D61 1 -0.04192 0.03907 0.02131 0.00566 -0.01210 D62 D63 D64 D65 D66 1 -0.02932 -0.02941 0.01080 0.01071 -0.01463 D67 D68 D69 D70 D71 1 -0.01556 0.00893 0.00800 0.07191 0.08109 D72 D73 D74 D75 D76 1 0.07985 0.08076 0.08994 0.08870 0.07406 D77 D78 D79 D80 D81 1 0.08324 0.08201 -0.00182 -0.00101 -0.00499 D82 1 -0.00490 RFO step: Lambda0=5.586357231D-03 Lambda=-8.81769335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.127 Iteration 1 RMS(Cart)= 0.02295398 RMS(Int)= 0.00048340 Iteration 2 RMS(Cart)= 0.00054742 RMS(Int)= 0.00007526 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95212 0.00194 0.00000 0.00155 0.00158 2.95370 R2 2.97626 -0.00098 0.00000 -0.00273 -0.00268 2.97357 R3 2.04434 -0.00009 0.00000 0.00007 0.00007 2.04441 R4 2.04659 -0.00015 0.00000 0.00023 0.00023 2.04682 R5 2.82699 0.00013 0.00000 0.00009 0.00009 2.82708 R6 2.03905 0.00000 0.00000 -0.00014 -0.00014 2.03891 R7 2.96480 0.00034 0.00000 -0.00044 -0.00046 2.96434 R8 2.96712 0.00135 0.00000 -0.00034 -0.00034 2.96678 R9 2.81937 0.00004 0.00000 -0.00077 -0.00079 2.81858 R10 2.03932 0.00004 0.00000 -0.00014 -0.00014 2.03918 R11 2.95889 0.00053 0.00000 0.00169 0.00170 2.96059 R12 2.04514 0.00002 0.00000 -0.00046 -0.00046 2.04468 R13 2.04706 -0.00036 0.00000 0.00016 0.00016 2.04722 R14 2.49105 0.00019 0.00000 -0.00006 -0.00008 2.49096 R15 2.80422 -0.00002 0.00000 -0.00006 -0.00007 2.80415 R16 2.80403 -0.00007 0.00000 -0.00027 -0.00027 2.80376 R17 2.04579 -0.00001 0.00000 -0.00019 -0.00019 2.04560 R18 2.04514 0.00000 0.00000 0.00004 0.00004 2.04518 R19 2.90352 0.00068 0.00000 0.00172 0.00170 2.90522 R20 2.04319 0.00003 0.00000 -0.00004 -0.00004 2.04316 R21 2.04804 -0.00061 0.00000 0.00007 0.00007 2.04811 R22 2.64153 -0.00003 0.00000 0.00024 0.00025 2.64177 R23 2.24553 -0.00001 0.00000 0.00000 0.00000 2.24553 R24 2.64199 0.00001 0.00000 -0.00004 -0.00004 2.64195 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87333 0.00032 0.00000 -0.00239 -0.00282 1.87051 A2 1.93579 -0.00013 0.00000 -0.00810 -0.00801 1.92778 A3 1.90615 0.00030 0.00000 0.00981 0.00994 1.91609 A4 1.93560 -0.00039 0.00000 -0.00279 -0.00272 1.93288 A5 1.92210 -0.00001 0.00000 0.00249 0.00259 1.92470 A6 1.89092 -0.00008 0.00000 0.00122 0.00118 1.89210 A7 1.78206 0.00026 0.00000 -0.00714 -0.00721 1.77485 A8 1.99196 -0.00015 0.00000 0.00091 0.00103 1.99299 A9 1.78420 0.00092 0.00000 0.00542 0.00531 1.78951 A10 1.95587 0.00021 0.00000 0.00271 0.00269 1.95856 A11 1.96469 -0.00089 0.00000 -0.00103 -0.00094 1.96376 A12 1.97066 -0.00026 0.00000 -0.00122 -0.00123 1.96943 A13 1.82922 0.00033 0.00000 0.01213 0.01202 1.84125 A14 1.93444 0.00005 0.00000 0.00214 0.00224 1.93668 A15 1.93328 0.00023 0.00000 -0.01519 -0.01528 1.91800 A16 2.00563 -0.00006 0.00000 -0.00186 -0.00191 2.00372 A17 1.79493 -0.00069 0.00000 -0.00092 -0.00078 1.79414 A18 1.95829 0.00012 0.00000 0.00321 0.00318 1.96147 A19 1.94287 0.00002 0.00000 -0.00286 -0.00336 1.93951 A20 1.91227 0.00009 0.00000 0.00597 0.00607 1.91834 A21 1.93614 -0.00038 0.00000 -0.00536 -0.00533 1.93081 A22 1.88587 0.00038 0.00000 0.01345 0.01359 1.89947 A23 1.90482 0.00008 0.00000 -0.01126 -0.01118 1.89364 A24 1.88011 -0.00018 0.00000 0.00064 0.00064 1.88075 A25 2.05151 -0.00006 0.00000 -0.00279 -0.00287 2.04864 A26 2.29118 0.00041 0.00000 0.00270 0.00275 2.29393 A27 1.90492 -0.00006 0.00000 -0.00010 -0.00008 1.90485 A28 1.99722 0.00035 0.00000 0.00271 0.00260 1.99982 A29 2.36606 -0.00026 0.00000 -0.00072 -0.00073 2.36533 A30 1.90987 0.00003 0.00000 0.00023 0.00021 1.91008 A31 1.86011 0.00002 0.00000 0.00213 0.00214 1.86226 A32 1.98355 -0.00033 0.00000 -0.00033 -0.00027 1.98329 A33 1.86598 0.00054 0.00000 -0.00279 -0.00292 1.86306 A34 1.88263 0.00011 0.00000 0.00134 0.00131 1.88395 A35 1.90459 0.00011 0.00000 -0.00004 0.00005 1.90465 A36 1.96332 -0.00042 0.00000 -0.00017 -0.00019 1.96313 A37 1.89792 0.00008 0.00000 0.00036 0.00035 1.89827 A38 1.99346 -0.00024 0.00000 -0.00078 -0.00075 1.99270 A39 1.83858 0.00024 0.00000 -0.00021 -0.00023 1.83834 A40 1.97377 0.00000 0.00000 -0.00046 -0.00042 1.97335 A41 1.88025 0.00005 0.00000 0.00196 0.00192 1.88216 A42 1.87151 -0.00011 0.00000 -0.00069 -0.00069 1.87082 A43 1.83848 -0.00002 0.00000 -0.00018 -0.00017 1.83831 A44 2.30069 0.00003 0.00000 0.00023 0.00022 2.30091 A45 2.14396 -0.00002 0.00000 -0.00005 -0.00005 2.14391 A46 1.84103 0.00000 0.00000 -0.00003 -0.00004 1.84098 A47 2.29829 0.00003 0.00000 0.00007 0.00008 2.29837 A48 2.14380 -0.00003 0.00000 -0.00003 -0.00003 2.14378 A49 1.93010 0.00006 0.00000 0.00005 0.00005 1.93014 D1 -1.10288 0.00051 0.00000 -0.03360 -0.03360 -1.13648 D2 3.06614 0.00016 0.00000 -0.03270 -0.03270 3.03344 D3 0.93257 -0.00005 0.00000 -0.03532 -0.03532 0.89725 D4 1.01401 0.00015 0.00000 -0.04339 -0.04341 0.97060 D5 -1.10015 -0.00020 0.00000 -0.04249 -0.04251 -1.14266 D6 3.04946 -0.00041 0.00000 -0.04511 -0.04512 3.00433 D7 3.09680 0.00016 0.00000 -0.04064 -0.04062 3.05619 D8 0.98264 -0.00018 0.00000 -0.03974 -0.03972 0.94292 D9 -1.15094 -0.00039 0.00000 -0.04236 -0.04233 -1.19327 D10 0.22040 -0.00034 0.00000 0.05185 0.05183 0.27223 D11 2.30527 0.00020 0.00000 0.07066 0.07062 2.37590 D12 -1.90437 -0.00020 0.00000 0.07193 0.07194 -1.83243 D13 -1.89661 -0.00014 0.00000 0.06497 0.06499 -1.83162 D14 0.18826 0.00040 0.00000 0.08378 0.08379 0.27205 D15 2.26180 0.00000 0.00000 0.08505 0.08511 2.34691 D16 2.29365 0.00021 0.00000 0.06362 0.06358 2.35723 D17 -1.90466 0.00075 0.00000 0.08243 0.08237 -1.82229 D18 0.16888 0.00035 0.00000 0.08370 0.08369 0.25257 D19 1.01111 -0.00039 0.00000 -0.00397 -0.00412 1.00699 D20 -1.81259 -0.00160 0.00000 -0.00297 -0.00307 -1.81566 D21 -3.13313 -0.00030 0.00000 -0.00590 -0.00596 -3.13909 D22 0.32636 -0.00151 0.00000 -0.00491 -0.00492 0.32144 D23 -0.88933 -0.00124 0.00000 -0.00614 -0.00615 -0.89549 D24 2.57016 -0.00245 0.00000 -0.00514 -0.00511 2.56505 D25 -1.44818 0.00194 0.00000 0.00314 0.00328 -1.44489 D26 2.61233 0.00206 0.00000 0.00405 0.00413 2.61646 D27 0.56332 0.00216 0.00000 0.00546 0.00554 0.56886 D28 0.45091 0.00237 0.00000 -0.00262 -0.00261 0.44831 D29 -1.77177 0.00249 0.00000 -0.00171 -0.00176 -1.77353 D30 2.46241 0.00259 0.00000 -0.00031 -0.00035 2.46206 D31 2.68697 0.00167 0.00000 -0.00081 -0.00074 2.68622 D32 0.46429 0.00179 0.00000 0.00010 0.00010 0.46439 D33 -1.58472 0.00189 0.00000 0.00151 0.00151 -1.58321 D34 0.82239 -0.00029 0.00000 -0.04256 -0.04259 0.77979 D35 -1.27812 -0.00065 0.00000 -0.05684 -0.05686 -1.33499 D36 2.96526 -0.00069 0.00000 -0.05897 -0.05900 2.90625 D37 2.99582 -0.00012 0.00000 -0.03577 -0.03576 2.96006 D38 0.89531 -0.00049 0.00000 -0.05004 -0.05003 0.84528 D39 -1.14450 -0.00052 0.00000 -0.05217 -0.05217 -1.19666 D40 -1.10184 0.00025 0.00000 -0.04118 -0.04114 -1.14299 D41 3.08084 -0.00012 0.00000 -0.05546 -0.05541 3.02542 D42 1.04103 -0.00016 0.00000 -0.05759 -0.05755 0.98348 D43 -1.06203 0.00050 0.00000 0.00675 0.00691 -1.05512 D44 1.90719 0.00156 0.00000 0.02572 0.02583 1.93302 D45 3.09361 0.00024 0.00000 -0.00345 -0.00338 3.09023 D46 -0.22036 0.00130 0.00000 0.01551 0.01554 -0.20482 D47 0.96041 0.00060 0.00000 -0.00574 -0.00570 0.95472 D48 -2.35355 0.00166 0.00000 0.01323 0.01322 -2.34033 D49 2.67317 0.00141 0.00000 0.00519 0.00509 2.67826 D50 -1.53877 0.00137 0.00000 0.00806 0.00798 -1.53079 D51 0.63807 0.00101 0.00000 0.00554 0.00540 0.64347 D52 0.72683 0.00129 0.00000 -0.00219 -0.00219 0.72464 D53 2.79806 0.00124 0.00000 0.00068 0.00070 2.79877 D54 -1.30828 0.00089 0.00000 -0.00184 -0.00188 -1.31016 D55 -1.43800 0.00174 0.00000 -0.00111 -0.00112 -1.43912 D56 0.63324 0.00170 0.00000 0.00176 0.00177 0.63501 D57 2.81008 0.00134 0.00000 -0.00076 -0.00081 2.80927 D58 0.11168 -0.00039 0.00000 0.01001 0.01004 0.12171 D59 -2.90224 -0.00113 0.00000 -0.00386 -0.00383 -2.90607 D60 3.00197 0.00065 0.00000 0.00985 0.00985 3.01182 D61 -0.01194 -0.00009 0.00000 -0.00403 -0.00402 -0.01596 D62 2.86717 0.00114 0.00000 0.00149 0.00143 2.86861 D63 -0.26205 0.00102 0.00000 0.00076 0.00072 -0.26133 D64 0.02333 0.00001 0.00000 0.00286 0.00286 0.02619 D65 -3.10590 -0.00011 0.00000 0.00213 0.00215 -3.10375 D66 -2.97909 -0.00091 0.00000 -0.01478 -0.01472 -2.99381 D67 0.15146 -0.00095 0.00000 -0.01460 -0.01456 0.13690 D68 -0.00386 0.00013 0.00000 0.00370 0.00369 -0.00017 D69 3.12669 0.00010 0.00000 0.00388 0.00386 3.13055 D70 0.56597 -0.00191 0.00000 0.00607 0.00602 0.57200 D71 2.79982 -0.00216 0.00000 0.00498 0.00499 2.80481 D72 -1.41834 -0.00226 0.00000 0.00514 0.00514 -1.41320 D73 -1.43943 -0.00227 0.00000 0.00506 0.00502 -1.43442 D74 0.79442 -0.00252 0.00000 0.00397 0.00398 0.79840 D75 2.85944 -0.00262 0.00000 0.00412 0.00413 2.86358 D76 2.75509 -0.00221 0.00000 0.00352 0.00345 2.75854 D77 -1.29424 -0.00246 0.00000 0.00243 0.00242 -1.29183 D78 0.77078 -0.00256 0.00000 0.00258 0.00257 0.77335 D79 0.01918 -0.00012 0.00000 -0.00183 -0.00181 0.01737 D80 -3.11261 -0.00009 0.00000 -0.00198 -0.00196 -3.11457 D81 -0.02593 0.00007 0.00000 -0.00043 -0.00045 -0.02637 D82 3.10468 0.00018 0.00000 0.00021 0.00019 3.10486 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.126290 0.001800 NO RMS Displacement 0.022958 0.001200 NO Predicted change in Energy=-2.040252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030970 -0.177221 0.136410 2 6 0 0.048380 0.057397 1.679692 3 6 0 2.489104 0.064644 0.695224 4 6 0 1.410396 0.067639 -0.445448 5 1 0 -0.364094 -1.184302 -0.076252 6 1 0 -0.736459 0.516613 -0.304101 7 1 0 1.655733 -0.706758 -1.160181 8 1 0 1.457424 1.019568 -0.960472 9 6 0 0.955380 -1.052253 2.108784 10 6 0 2.152344 -1.103696 1.559075 11 1 0 3.486423 0.050627 0.283412 12 1 0 -0.905861 0.021666 2.181954 13 6 0 2.256000 1.282682 1.652574 14 1 0 2.658448 1.001512 2.617330 15 1 0 2.756701 2.187486 1.333320 16 6 0 0.734386 1.464869 1.775165 17 1 0 0.445289 2.040320 2.643642 18 1 0 0.393778 2.009437 0.902189 19 6 0 2.771979 -2.420587 1.847468 20 6 0 0.676187 -2.341604 2.788168 21 8 0 1.826834 -3.115042 2.608219 22 8 0 3.821089 -2.886964 1.541066 23 8 0 -0.280606 -2.736281 3.372319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563030 0.000000 3 C 2.592594 2.631798 0.000000 4 C 1.573547 2.524165 1.569953 0.000000 5 H 1.081854 2.189815 3.208703 2.202834 0.000000 6 H 1.083129 2.182266 3.406931 2.197849 1.756041 7 H 2.192379 3.351476 2.175338 1.082000 2.341506 8 H 2.202446 3.143508 2.171997 1.083342 2.992794 9 C 2.372516 1.496026 2.365992 2.825828 2.555940 10 C 2.765717 2.406107 1.491530 2.437340 3.002208 11 H 3.527830 3.710766 1.079089 2.200322 4.059667 12 H 2.233661 1.078944 3.706481 3.502913 2.616746 13 C 3.108103 2.525004 1.566676 2.567698 3.992461 14 H 3.844132 2.929671 2.144969 3.436621 4.600971 15 H 3.846497 3.462983 2.232764 3.077386 4.805747 16 C 2.442897 1.568661 2.491172 2.709310 3.413577 17 H 3.380906 2.240250 3.446274 3.790169 4.295476 18 H 2.355483 2.129383 2.866260 2.572978 3.425155 19 C 3.977052 3.685994 2.753917 3.647279 3.881244 20 C 3.495204 2.716260 3.668393 4.098755 3.259822 21 O 4.265217 3.753590 3.769423 4.430323 3.966650 22 O 4.914685 4.787673 3.346882 4.299693 4.799014 23 O 4.133063 3.282964 4.762699 5.029592 3.782624 6 7 8 9 10 6 H 0.000000 7 H 2.819945 0.000000 8 H 2.344549 1.749118 0.000000 9 C 3.338514 3.360951 3.736954 0.000000 10 C 3.800264 2.792585 3.367384 1.318162 0.000000 11 H 4.288945 2.451330 2.569617 3.309760 2.177050 12 H 2.540500 4.273433 4.056570 2.150087 3.317685 13 C 3.656535 3.497111 2.744988 2.711395 2.390457 14 H 4.505029 4.265351 3.774050 2.716066 2.409968 15 H 4.204180 3.975717 2.883337 3.787085 3.353817 16 C 2.717705 3.765780 2.864399 2.548734 2.941908 17 H 3.522414 4.845687 3.880205 3.179666 3.738336 18 H 2.227352 3.636429 2.362348 3.338445 3.635333 19 C 5.056237 3.637192 4.631118 2.289249 1.483685 20 C 4.441520 4.384255 5.095107 1.483892 2.285197 21 O 5.314226 4.475483 5.474214 2.294334 2.291763 22 O 5.979985 4.091308 5.206303 3.449747 2.442351 23 O 4.930029 5.330283 5.991679 2.441338 3.445640 11 12 13 14 15 11 H 0.000000 12 H 4.785130 0.000000 13 C 2.215063 3.444964 0.000000 14 H 2.652716 3.722090 1.082486 0.000000 15 H 2.490174 4.338815 1.082263 1.750677 0.000000 16 C 3.434984 2.222325 1.537377 2.150804 2.192523 17 H 4.333366 2.472596 2.198842 2.444972 2.661057 18 H 3.712718 2.697795 2.135210 3.014358 2.408522 19 C 3.010582 4.427527 3.744118 3.509464 4.636693 20 C 4.460269 2.907820 4.113494 3.890369 5.192088 21 O 4.263852 4.181897 4.520777 4.199725 5.532344 22 O 3.212964 5.587031 4.455096 4.198848 5.189039 23 O 5.612372 3.068254 5.054103 4.814472 6.134022 16 17 18 19 20 16 C 0.000000 17 H 1.081191 0.000000 18 H 1.083815 1.742489 0.000000 19 C 4.387914 5.093827 5.116103 0.000000 20 C 3.939391 4.390383 4.750603 2.298586 0.000000 21 O 4.781528 5.337385 5.587887 1.397966 1.398062 22 O 5.340504 6.073699 6.010771 1.188285 3.426819 23 O 4.607686 4.886083 5.392418 3.426822 1.188467 21 22 23 21 O 0.000000 22 O 2.273299 0.000000 23 O 2.273458 4.494451 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 -1.529618 0.771682 1.385893 2 6 0 -1.107676 1.294960 -0.025208 3 6 0 -1.071466 -1.336453 -0.051956 4 6 0 -1.724585 -0.785046 1.264911 5 1 0 -0.769687 1.006881 2.119102 6 1 0 -2.455962 1.243493 1.689949 7 1 0 -1.271302 -1.280257 2.113455 8 1 0 -2.777866 -1.038397 1.258362 9 6 0 0.223799 0.637443 -0.206695 10 6 0 0.264152 -0.678419 -0.140144 11 1 0 -1.045241 -2.415214 -0.047515 12 1 0 -1.045234 2.369653 -0.097718 13 6 0 -1.823924 -0.763091 -1.300770 14 1 0 -1.112534 -0.756582 -2.116649 15 1 0 -2.675122 -1.358055 -1.605358 16 6 0 -2.211096 0.684811 -0.958416 17 1 0 -2.431850 1.282134 -1.832171 18 1 0 -3.111282 0.654124 -0.355607 19 6 0 1.673955 -1.123505 -0.014939 20 6 0 1.604527 1.172127 -0.108507 21 8 0 2.433477 0.050137 -0.016007 22 8 0 2.158144 -2.204266 0.082715 23 8 0 2.021837 2.284775 -0.090566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883772 0.8011448 0.6123319 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2327723298 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699848705 A.U. after 12 cycles Convg = 0.9232D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002844771 0.000753254 -0.001818202 2 6 0.000722824 0.000564778 0.000602515 3 6 0.002058441 0.000925324 0.002111682 4 6 -0.000721472 -0.000525243 -0.000599541 5 1 -0.000102528 0.000233159 -0.000456200 6 1 0.000165955 -0.000194659 -0.000176459 7 1 0.000000493 0.000319182 -0.000386538 8 1 -0.000551223 -0.000508544 -0.000192763 9 6 -0.001707428 -0.002312702 -0.002561285 10 6 -0.004367450 -0.001883046 -0.004303038 11 1 0.000553752 -0.002096844 0.001316632 12 1 -0.001659082 0.000255819 -0.003138207 13 6 0.000984682 -0.002659534 0.001732582 14 1 0.002535001 0.004534232 0.000255216 15 1 -0.002394633 -0.000446490 -0.005039501 16 6 -0.001240298 0.000288659 -0.001240151 17 1 0.002244552 -0.004613973 0.003840952 18 1 -0.001846462 0.004300080 0.004209175 19 6 0.001890674 0.001567688 0.002810981 20 6 0.000679578 0.001636595 0.003334196 21 8 0.000226238 0.000221444 0.000422242 22 8 -0.000184404 -0.000177173 -0.000345363 23 8 -0.000131979 -0.000182006 -0.000378924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039501 RMS 0.002022674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002643198 RMS 0.000975820 Search for a saddle point. Step number 104 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99 100101102103104 Eigenvalues --- 0.00488 0.00563 0.00662 0.01511 0.01519 Eigenvalues --- 0.02068 0.02259 0.02507 0.03156 0.03300 Eigenvalues --- 0.04556 0.04677 0.04757 0.04868 0.04953 Eigenvalues --- 0.04992 0.05235 0.05834 0.05878 0.06956 Eigenvalues --- 0.07767 0.07777 0.08282 0.08303 0.09017 Eigenvalues --- 0.09216 0.09406 0.09840 0.11024 0.11288 Eigenvalues --- 0.11684 0.13034 0.14467 0.15236 0.21462 Eigenvalues --- 0.22116 0.23101 0.23431 0.24021 0.25037 Eigenvalues --- 0.25595 0.26308 0.27486 0.27762 0.28769 Eigenvalues --- 0.29919 0.33777 0.35198 0.36247 0.36818 Eigenvalues --- 0.36989 0.37128 0.37394 0.37655 0.37805 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38528 Eigenvalues --- 0.59492 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00646 -0.01016 0.00025 0.00064 0.00067 R6 R7 R8 R9 R10 1 -0.00050 -0.00180 -0.00050 -0.00235 -0.00049 R11 R12 R13 R14 R15 1 0.00592 -0.00151 0.00046 -0.00026 -0.00019 R16 R17 R18 R19 R20 1 -0.00089 -0.00061 0.00014 0.00625 -0.00009 R21 R22 R23 R24 R25 1 -0.00001 0.00080 0.00002 -0.00016 0.00004 A1 A2 A3 A4 A5 1 -0.01041 -0.02717 0.03453 -0.00959 0.00952 A6 A7 A8 A9 A10 1 0.00350 -0.02441 0.00380 0.01865 0.00899 A11 A12 A13 A14 A15 1 -0.00365 -0.00445 0.03970 0.00809 -0.05067 A16 A17 A18 A19 A20 1 -0.00644 -0.00314 0.01050 -0.01271 0.02056 A21 A22 A23 A24 A25 1 -0.01777 0.04630 -0.03697 0.00143 -0.00987 A26 A27 A28 A29 A30 1 0.00845 -0.00030 0.00858 -0.00337 0.00065 A31 A32 A33 A34 A35 1 0.00664 -0.00043 -0.00942 0.00411 0.00007 A36 A37 A38 A39 A40 1 -0.00057 0.00102 -0.00266 -0.00024 -0.00172 A41 A42 A43 A44 A45 1 0.00708 -0.00279 -0.00050 0.00064 -0.00014 A46 A47 A48 A49 D1 1 -0.00009 0.00017 -0.00005 0.00007 -0.11162 D2 D3 D4 D5 D6 1 -0.10859 -0.11776 -0.14549 -0.14246 -0.15164 D7 D8 D9 D10 D11 1 -0.13631 -0.13328 -0.14246 0.17217 0.23555 D12 D13 D14 D15 D16 1 0.23922 0.21732 0.28070 0.28437 0.21295 D17 D18 D19 D20 D21 1 0.27633 0.28000 -0.01427 -0.00618 -0.02023 D22 D23 D24 D25 D26 1 -0.01214 -0.02179 -0.01370 0.01359 0.01711 D27 D28 D29 D30 D31 1 0.02211 -0.00618 -0.00267 0.00234 -0.00072 D32 D33 D34 D35 D36 1 0.00279 0.00780 -0.14203 -0.19003 -0.19671 D37 D38 D39 D40 D41 1 -0.11882 -0.16682 -0.17350 -0.13607 -0.18408 D42 D43 D44 D45 D46 1 -0.19076 0.02411 0.08062 -0.01087 0.04564 D47 D48 D49 D50 D51 1 -0.01807 0.03844 0.01661 0.02586 0.01788 D52 D53 D54 D55 D56 1 -0.00706 0.00218 -0.00580 -0.00300 0.00625 D57 D58 D59 D60 D61 1 -0.00173 0.03283 -0.00851 0.02848 -0.01287 D62 D63 D64 D65 D66 1 0.00040 -0.00164 0.00951 0.00746 -0.04354 D67 D68 D69 D70 D71 1 -0.04324 0.01146 0.01176 0.01816 0.01413 D72 D73 D74 D75 D76 1 0.01430 0.01530 0.01127 0.01143 0.01046 D77 D78 D79 D80 D81 1 0.00643 0.00660 -0.00520 -0.00548 -0.00202 D82 1 -0.00020 RFO step: Lambda0=4.877013676D-03 Lambda=-8.92829423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.02285707 RMS(Int)= 0.00048205 Iteration 2 RMS(Cart)= 0.00054470 RMS(Int)= 0.00007553 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95370 0.00205 0.00000 0.00194 0.00197 2.95567 R2 2.97357 -0.00102 0.00000 -0.00310 -0.00305 2.97052 R3 2.04441 -0.00010 0.00000 0.00008 0.00008 2.04448 R4 2.04682 -0.00016 0.00000 0.00019 0.00019 2.04701 R5 2.82708 0.00015 0.00000 0.00018 0.00018 2.82725 R6 2.03891 0.00000 0.00000 -0.00015 -0.00015 2.03876 R7 2.96434 0.00036 0.00000 -0.00056 -0.00059 2.96375 R8 2.96678 0.00143 0.00000 -0.00017 -0.00018 2.96660 R9 2.81858 0.00003 0.00000 -0.00071 -0.00072 2.81786 R10 2.03918 0.00004 0.00000 -0.00014 -0.00014 2.03904 R11 2.96059 0.00056 0.00000 0.00174 0.00175 2.96234 R12 2.04468 0.00003 0.00000 -0.00045 -0.00045 2.04423 R13 2.04722 -0.00038 0.00000 0.00014 0.00014 2.04736 R14 2.49096 0.00018 0.00000 -0.00008 -0.00011 2.49086 R15 2.80415 -0.00001 0.00000 -0.00006 -0.00006 2.80409 R16 2.80376 -0.00007 0.00000 -0.00027 -0.00026 2.80349 R17 2.04560 -0.00001 0.00000 -0.00018 -0.00018 2.04542 R18 2.04518 0.00001 0.00000 0.00004 0.00004 2.04523 R19 2.90522 0.00070 0.00000 0.00194 0.00192 2.90714 R20 2.04316 0.00003 0.00000 -0.00002 -0.00002 2.04313 R21 2.04811 -0.00065 0.00000 0.00000 0.00000 2.04811 R22 2.64177 -0.00003 0.00000 0.00024 0.00025 2.64202 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64195 0.00001 0.00000 -0.00005 -0.00005 2.64191 R25 2.24588 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87051 0.00034 0.00000 -0.00307 -0.00349 1.86701 A2 1.92778 -0.00009 0.00000 -0.00818 -0.00811 1.91967 A3 1.91609 0.00027 0.00000 0.01035 0.01050 1.92659 A4 1.93288 -0.00039 0.00000 -0.00289 -0.00283 1.93005 A5 1.92470 -0.00003 0.00000 0.00286 0.00297 1.92767 A6 1.89210 -0.00008 0.00000 0.00104 0.00100 1.89310 A7 1.77485 0.00030 0.00000 -0.00724 -0.00732 1.76753 A8 1.99299 -0.00016 0.00000 0.00108 0.00121 1.99420 A9 1.78951 0.00092 0.00000 0.00567 0.00555 1.79506 A10 1.95856 0.00020 0.00000 0.00272 0.00271 1.96127 A11 1.96376 -0.00092 0.00000 -0.00119 -0.00110 1.96266 A12 1.96943 -0.00026 0.00000 -0.00136 -0.00137 1.96805 A13 1.84125 0.00026 0.00000 0.01197 0.01186 1.85311 A14 1.93668 0.00003 0.00000 0.00245 0.00255 1.93924 A15 1.91800 0.00035 0.00000 -0.01526 -0.01535 1.90265 A16 2.00372 -0.00004 0.00000 -0.00197 -0.00202 2.00170 A17 1.79414 -0.00073 0.00000 -0.00093 -0.00079 1.79335 A18 1.96147 0.00011 0.00000 0.00314 0.00312 1.96459 A19 1.93951 0.00005 0.00000 -0.00382 -0.00433 1.93518 A20 1.91834 0.00005 0.00000 0.00618 0.00628 1.92462 A21 1.93081 -0.00036 0.00000 -0.00534 -0.00532 1.92549 A22 1.89947 0.00032 0.00000 0.01392 0.01407 1.91354 A23 1.89364 0.00014 0.00000 -0.01111 -0.01105 1.88259 A24 1.88075 -0.00019 0.00000 0.00042 0.00042 1.88117 A25 2.04864 -0.00004 0.00000 -0.00298 -0.00306 2.04558 A26 2.29393 0.00039 0.00000 0.00262 0.00267 2.29660 A27 1.90485 -0.00007 0.00000 -0.00008 -0.00006 1.90478 A28 1.99982 0.00035 0.00000 0.00262 0.00252 2.00234 A29 2.36533 -0.00028 0.00000 -0.00103 -0.00102 2.36431 A30 1.91008 0.00003 0.00000 0.00019 0.00018 1.91026 A31 1.86226 0.00000 0.00000 0.00203 0.00205 1.86430 A32 1.98329 -0.00032 0.00000 -0.00021 -0.00015 1.98314 A33 1.86306 0.00057 0.00000 -0.00275 -0.00288 1.86019 A34 1.88395 0.00010 0.00000 0.00124 0.00122 1.88516 A35 1.90465 0.00011 0.00000 0.00004 0.00014 1.90478 A36 1.96313 -0.00043 0.00000 -0.00023 -0.00025 1.96288 A37 1.89827 0.00007 0.00000 0.00036 0.00035 1.89862 A38 1.99270 -0.00023 0.00000 -0.00087 -0.00085 1.99186 A39 1.83834 0.00025 0.00000 -0.00004 -0.00006 1.83828 A40 1.97335 0.00001 0.00000 -0.00059 -0.00055 1.97280 A41 1.88216 0.00004 0.00000 0.00217 0.00213 1.88430 A42 1.87082 -0.00011 0.00000 -0.00082 -0.00082 1.87000 A43 1.83831 -0.00002 0.00000 -0.00015 -0.00015 1.83816 A44 2.30091 0.00003 0.00000 0.00019 0.00019 2.30110 A45 2.14391 -0.00001 0.00000 -0.00004 -0.00004 2.14387 A46 1.84098 0.00000 0.00000 -0.00003 -0.00004 1.84094 A47 2.29837 0.00003 0.00000 0.00006 0.00006 2.29843 A48 2.14378 -0.00003 0.00000 -0.00002 -0.00001 2.14377 A49 1.93014 0.00005 0.00000 0.00002 0.00002 1.93016 D1 -1.13648 0.00068 0.00000 -0.03339 -0.03339 -1.16987 D2 3.03344 0.00033 0.00000 -0.03253 -0.03254 3.00090 D3 0.89725 0.00011 0.00000 -0.03528 -0.03527 0.86198 D4 0.97060 0.00036 0.00000 -0.04355 -0.04357 0.92703 D5 -1.14266 0.00000 0.00000 -0.04270 -0.04272 -1.18538 D6 3.00433 -0.00021 0.00000 -0.04544 -0.04546 2.95888 D7 3.05619 0.00037 0.00000 -0.04083 -0.04081 3.01538 D8 0.94292 0.00001 0.00000 -0.03998 -0.03996 0.90296 D9 -1.19327 -0.00020 0.00000 -0.04272 -0.04270 -1.23597 D10 0.27223 -0.00060 0.00000 0.05156 0.05152 0.32375 D11 2.37590 -0.00014 0.00000 0.07062 0.07057 2.44646 D12 -1.83243 -0.00057 0.00000 0.07171 0.07171 -1.76072 D13 -1.83162 -0.00047 0.00000 0.06512 0.06513 -1.76650 D14 0.27205 -0.00001 0.00000 0.08417 0.08417 0.35622 D15 2.34691 -0.00043 0.00000 0.08526 0.08532 2.43222 D16 2.35723 -0.00009 0.00000 0.06382 0.06377 2.42100 D17 -1.82229 0.00037 0.00000 0.08288 0.08282 -1.73947 D18 0.25257 -0.00006 0.00000 0.08397 0.08396 0.33653 D19 1.00699 -0.00037 0.00000 -0.00434 -0.00449 1.00250 D20 -1.81566 -0.00158 0.00000 -0.00222 -0.00232 -1.81798 D21 -3.13909 -0.00028 0.00000 -0.00613 -0.00619 3.13790 D22 0.32144 -0.00149 0.00000 -0.00401 -0.00402 0.31742 D23 -0.89549 -0.00124 0.00000 -0.00669 -0.00670 -0.90219 D24 2.56505 -0.00245 0.00000 -0.00457 -0.00454 2.56051 D25 -1.44489 0.00194 0.00000 0.00439 0.00453 -1.44036 D26 2.61646 0.00205 0.00000 0.00555 0.00563 2.62209 D27 0.56886 0.00215 0.00000 0.00705 0.00712 0.57598 D28 0.44831 0.00242 0.00000 -0.00144 -0.00143 0.44688 D29 -1.77353 0.00252 0.00000 -0.00028 -0.00033 -1.77385 D30 2.46206 0.00262 0.00000 0.00121 0.00117 2.46323 D31 2.68622 0.00168 0.00000 0.00013 0.00019 2.68642 D32 0.46439 0.00178 0.00000 0.00129 0.00129 0.46568 D33 -1.58321 0.00188 0.00000 0.00279 0.00279 -1.58042 D34 0.77979 -0.00009 0.00000 -0.04262 -0.04266 0.73714 D35 -1.33499 -0.00039 0.00000 -0.05705 -0.05708 -1.39207 D36 2.90625 -0.00041 0.00000 -0.05906 -0.05909 2.84716 D37 2.96006 0.00005 0.00000 -0.03565 -0.03564 2.92442 D38 0.84528 -0.00025 0.00000 -0.05008 -0.05006 0.79522 D39 -1.19666 -0.00027 0.00000 -0.05209 -0.05208 -1.24874 D40 -1.14299 0.00047 0.00000 -0.04086 -0.04082 -1.18381 D41 3.02542 0.00017 0.00000 -0.05529 -0.05525 2.97017 D42 0.98348 0.00014 0.00000 -0.05730 -0.05726 0.92621 D43 -1.05512 0.00047 0.00000 0.00732 0.00748 -1.04764 D44 1.93302 0.00142 0.00000 0.02455 0.02466 1.95768 D45 3.09023 0.00026 0.00000 -0.00323 -0.00316 3.08708 D46 -0.20482 0.00121 0.00000 0.01400 0.01402 -0.19079 D47 0.95472 0.00065 0.00000 -0.00537 -0.00533 0.94939 D48 -2.34033 0.00160 0.00000 0.01186 0.01185 -2.32848 D49 2.67826 0.00137 0.00000 0.00539 0.00529 2.68356 D50 -1.53079 0.00131 0.00000 0.00816 0.00808 -1.52271 D51 0.64347 0.00096 0.00000 0.00569 0.00554 0.64901 D52 0.72464 0.00129 0.00000 -0.00177 -0.00177 0.72287 D53 2.79877 0.00122 0.00000 0.00099 0.00102 2.79979 D54 -1.31016 0.00088 0.00000 -0.00147 -0.00152 -1.31167 D55 -1.43912 0.00175 0.00000 -0.00051 -0.00051 -1.43963 D56 0.63501 0.00169 0.00000 0.00226 0.00227 0.63728 D57 2.80927 0.00134 0.00000 -0.00021 -0.00026 2.80901 D58 0.12171 -0.00045 0.00000 0.00979 0.00981 0.13152 D59 -2.90607 -0.00111 0.00000 -0.00282 -0.00279 -2.90885 D60 3.01182 0.00059 0.00000 0.00874 0.00874 3.02055 D61 -0.01596 -0.00008 0.00000 -0.00386 -0.00386 -0.01982 D62 2.86861 0.00114 0.00000 0.00039 0.00033 2.86894 D63 -0.26133 0.00102 0.00000 -0.00024 -0.00028 -0.26162 D64 0.02619 0.00001 0.00000 0.00284 0.00284 0.02903 D65 -3.10375 -0.00012 0.00000 0.00221 0.00223 -3.10153 D66 -2.99381 -0.00082 0.00000 -0.01331 -0.01326 -3.00707 D67 0.13690 -0.00086 0.00000 -0.01321 -0.01316 0.12374 D68 -0.00017 0.00012 0.00000 0.00346 0.00344 0.00328 D69 3.13055 0.00008 0.00000 0.00356 0.00354 3.13408 D70 0.57200 -0.00194 0.00000 0.00504 0.00499 0.57698 D71 2.80481 -0.00218 0.00000 0.00372 0.00373 2.80854 D72 -1.41320 -0.00229 0.00000 0.00379 0.00379 -1.40941 D73 -1.43442 -0.00230 0.00000 0.00408 0.00404 -1.43038 D74 0.79840 -0.00253 0.00000 0.00276 0.00277 0.80117 D75 2.86358 -0.00264 0.00000 0.00283 0.00284 2.86641 D76 2.75854 -0.00223 0.00000 0.00264 0.00258 2.76112 D77 -1.29183 -0.00247 0.00000 0.00133 0.00131 -1.29051 D78 0.77335 -0.00258 0.00000 0.00139 0.00137 0.77472 D79 0.01737 -0.00011 0.00000 -0.00159 -0.00157 0.01580 D80 -3.11457 -0.00008 0.00000 -0.00168 -0.00166 -3.11623 D81 -0.02637 0.00007 0.00000 -0.00058 -0.00059 -0.02697 D82 3.10486 0.00018 0.00000 -0.00002 -0.00004 3.10482 Item Value Threshold Converged? Maximum Force 0.002643 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.130114 0.001800 NO RMS Displacement 0.022867 0.001200 NO Predicted change in Energy= 2.057482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026067 -0.193082 0.134404 2 6 0 0.048125 0.058589 1.676311 3 6 0 2.488438 0.055767 0.690842 4 6 0 1.406766 0.090975 -0.446349 5 1 0 -0.319164 -1.216281 -0.059641 6 1 0 -0.756161 0.465151 -0.320654 7 1 0 1.654425 -0.637905 -1.206353 8 1 0 1.439036 1.071761 -0.905482 9 6 0 0.951594 -1.051984 2.110755 10 6 0 2.145223 -1.110239 1.554647 11 1 0 3.485277 0.033203 0.278447 12 1 0 -0.907335 0.030198 2.176555 13 6 0 2.261551 1.275192 1.649434 14 1 0 2.660131 0.992651 2.615287 15 1 0 2.766341 2.177720 1.330099 16 6 0 0.739299 1.463463 1.767550 17 1 0 0.450618 2.042566 2.633719 18 1 0 0.400820 2.006590 0.892852 19 6 0 2.764933 -2.425023 1.851648 20 6 0 0.672531 -2.336472 2.799269 21 8 0 1.821363 -3.112848 2.620575 22 8 0 3.812919 -2.894526 1.546164 23 8 0 -0.282781 -2.725710 3.389477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564071 0.000000 3 C 2.587331 2.631784 0.000000 4 C 1.571933 2.520444 1.569859 0.000000 5 H 1.081894 2.184885 3.172375 2.199386 0.000000 6 H 1.083230 2.190898 3.423177 2.198650 1.756788 7 H 2.195347 3.372692 2.185431 1.081761 2.354681 8 H 2.197207 3.102709 2.163733 1.083414 3.006967 9 C 2.366325 1.496118 2.367520 2.837660 2.520404 10 C 2.751865 2.403910 1.491148 2.447900 2.947944 11 H 3.521575 3.710618 1.079012 2.202016 4.018618 12 H 2.235367 1.078866 3.706651 3.498339 2.626828 13 C 3.111967 2.525887 1.567601 2.554473 3.973470 14 H 3.844008 2.928605 2.147258 3.428929 4.572835 15 H 3.853302 3.463998 2.233510 3.059202 4.792804 16 C 2.448896 1.568349 2.490059 2.688974 3.411744 17 H 3.387023 2.239374 3.445990 3.769581 4.297306 18 H 2.365593 2.129063 2.864379 2.544595 3.436934 19 C 3.964866 3.685121 2.752859 3.668194 3.824362 20 C 3.490511 2.717947 3.669576 4.118936 3.226710 21 O 4.256651 3.754201 3.769480 4.454480 3.919488 22 O 4.901905 4.786596 3.345154 4.321215 4.740172 23 O 4.132264 3.285842 4.764336 5.049935 3.765118 6 7 8 9 10 6 H 0.000000 7 H 2.795017 0.000000 8 H 2.351360 1.749250 0.000000 9 C 3.336146 3.415939 3.720964 0.000000 10 C 3.796924 2.843783 3.363340 1.318105 0.000000 11 H 4.305264 2.450925 2.582129 3.309764 2.175291 12 H 2.539309 4.295700 4.011142 2.151990 3.317450 13 C 3.693779 3.490567 2.691748 2.710084 2.390146 14 H 4.535312 4.274937 3.727351 2.711860 2.410858 15 H 4.250401 3.949391 2.825368 3.785990 3.353637 16 C 2.755653 3.754637 2.790727 2.547613 2.940390 17 H 3.559898 4.835310 3.800707 3.178161 3.738483 18 H 2.277550 3.601602 2.277235 3.337890 3.632566 19 C 5.046791 3.711925 4.646210 2.289230 1.483545 20 C 4.429918 4.460298 5.092030 1.483859 2.285072 21 O 5.300617 4.560547 5.485454 2.294249 2.291622 22 O 5.970673 4.162665 5.232334 3.449769 2.442328 23 O 4.916376 5.406787 5.985993 2.441346 3.445512 11 12 13 14 15 11 H 0.000000 12 H 4.785171 0.000000 13 C 2.218028 3.445244 0.000000 14 H 2.657486 3.720969 1.082390 0.000000 15 H 2.494353 4.338690 1.082287 1.751393 0.000000 16 C 3.435618 2.221021 1.538392 2.151725 2.193269 17 H 4.335205 2.470356 2.199354 2.446346 2.660877 18 H 3.712900 2.695420 2.137681 3.016511 2.411672 19 C 3.006115 4.429359 3.739769 3.503515 4.632198 20 C 4.458862 2.912881 4.109894 3.881683 5.188491 21 O 4.260494 4.185891 4.515725 4.190308 5.527063 22 O 3.207188 5.588577 4.450164 4.193101 5.183598 23 O 5.611450 3.075106 5.050603 4.804821 6.130400 16 17 18 19 20 16 C 0.000000 17 H 1.081178 0.000000 18 H 1.083813 1.741951 0.000000 19 C 4.385270 5.091860 5.113463 0.000000 20 C 3.938072 4.387781 4.750836 2.298690 0.000000 21 O 4.779241 5.334548 5.586735 1.398098 1.398037 22 O 5.337436 6.071468 6.007510 1.188288 3.426913 23 O 4.607002 4.883185 5.393988 3.426936 1.188474 21 22 23 21 O 0.000000 22 O 2.273393 0.000000 23 O 2.273435 4.494558 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 -1.516359 0.768959 1.390951 2 6 0 -1.102684 1.298577 -0.021385 3 6 0 -1.074621 -1.332882 -0.051760 4 6 0 -1.757013 -0.777902 1.248546 5 1 0 -0.728623 0.967152 2.105575 6 1 0 -2.419052 1.262774 1.729594 7 1 0 -1.368819 -1.298816 2.113510 8 1 0 -2.817609 -0.989278 1.183420 9 6 0 0.227607 0.638525 -0.203119 10 6 0 0.262245 -0.677180 -0.131551 11 1 0 -1.047953 -2.411552 -0.046558 12 1 0 -1.040735 2.373406 -0.091073 13 6 0 -1.818487 -0.755646 -1.305090 14 1 0 -1.103091 -0.746865 -2.117309 15 1 0 -2.669624 -1.347888 -1.615188 16 6 0 -2.205045 0.692337 -0.957863 17 1 0 -2.422926 1.292791 -1.830176 18 1 0 -3.106641 0.662693 -0.357117 19 6 0 1.670331 -1.128437 -0.010854 20 6 0 1.610722 1.167434 -0.107796 21 8 0 2.434979 0.042021 -0.015309 22 8 0 2.150233 -2.211202 0.085800 23 8 0 2.032899 2.278290 -0.092386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903460 0.8005858 0.6119766 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3437252956 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699627049 A.U. after 12 cycles Convg = 0.8632D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002939146 0.000536388 -0.001969599 2 6 0.000684375 0.000410234 0.000620376 3 6 0.002152773 0.001214801 0.001863606 4 6 -0.000943392 -0.000288079 -0.000489659 5 1 -0.000653841 0.000514324 -0.001066922 6 1 0.000503998 0.000396505 0.000208243 7 1 0.000011780 -0.000326142 0.000266388 8 1 -0.000470644 -0.001038075 -0.001160552 9 6 -0.001599631 -0.002227870 -0.002539498 10 6 -0.003892619 -0.001807332 -0.003971296 11 1 0.000557793 -0.001730452 0.001332486 12 1 -0.001605405 -0.000042796 -0.003073873 13 6 0.000774985 -0.002870389 0.001961268 14 1 0.002536832 0.004539363 0.000274571 15 1 -0.002352349 -0.000463101 -0.005043637 16 6 -0.001415974 0.000438694 -0.001100988 17 1 0.002212465 -0.004634942 0.003877535 18 1 -0.001807738 0.004358205 0.004356012 19 6 0.001771996 0.001505560 0.002648739 20 6 0.000676882 0.001649044 0.003302546 21 8 0.000222374 0.000220886 0.000398479 22 8 -0.000176326 -0.000172645 -0.000322134 23 8 -0.000127479 -0.000182180 -0.000372090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005043637 RMS 0.002011441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002700371 RMS 0.001012661 Search for a saddle point. Step number 105 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 66 67 68 72 76 80 84 85 86 90 94 95 96100 103104105 Eigenvalues --- 0.00509 0.00575 0.00673 0.01511 0.01519 Eigenvalues --- 0.02073 0.02258 0.02508 0.03157 0.03301 Eigenvalues --- 0.04561 0.04677 0.04758 0.04867 0.04957 Eigenvalues --- 0.04993 0.05247 0.05833 0.05878 0.06957 Eigenvalues --- 0.07765 0.07778 0.08281 0.08303 0.09014 Eigenvalues --- 0.09220 0.09409 0.09841 0.11036 0.11288 Eigenvalues --- 0.11684 0.13044 0.14483 0.15257 0.21476 Eigenvalues --- 0.22110 0.23101 0.23408 0.24003 0.24932 Eigenvalues --- 0.25591 0.26291 0.27478 0.27765 0.28694 Eigenvalues --- 0.29916 0.33772 0.35195 0.36256 0.36820 Eigenvalues --- 0.36989 0.37128 0.37395 0.37653 0.37804 Eigenvalues --- 0.37845 0.38056 0.38090 0.38309 0.38529 Eigenvalues --- 0.59457 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00404 -0.01651 0.00024 0.00038 -0.00464 R6 R7 R8 R9 R10 1 0.00000 -0.00521 -0.00565 -0.00209 -0.00004 R11 R12 R13 R14 R15 1 -0.00129 -0.00131 0.00035 -0.00195 -0.00064 R16 R17 R18 R19 R20 1 -0.00068 -0.00043 0.00076 0.01678 0.00018 R21 R22 R23 R24 R25 1 0.00030 0.00105 0.00002 0.00059 -0.00009 A1 A2 A3 A4 A5 1 -0.00130 -0.02696 0.02750 -0.01004 0.00946 A6 A7 A8 A9 A10 1 0.00126 -0.00447 -0.00684 0.02883 0.01264 A11 A12 A13 A14 A15 1 -0.02063 -0.00857 0.04592 0.01149 -0.05394 A16 A17 A18 A19 A20 1 -0.01369 0.00035 0.00802 -0.01523 0.01954 A21 A22 A23 A24 A25 1 -0.01701 0.04494 -0.03271 0.00018 -0.01329 A26 A27 A28 A29 A30 1 0.02768 0.00154 0.01547 -0.00465 0.00015 A31 A32 A33 A34 A35 1 0.01545 -0.01595 0.00499 0.00474 0.00618 A36 A37 A38 A39 A40 1 -0.01329 0.01201 -0.01585 0.00596 -0.01537 A41 A42 A43 A44 A45 1 0.01452 0.00179 -0.00087 0.00090 0.00000 A46 A47 A48 A49 D1 1 -0.00159 0.00164 0.00000 0.00074 -0.07728 D2 D3 D4 D5 D6 1 -0.08620 -0.09145 -0.10536 -0.11428 -0.11953 D7 D8 D9 D10 D11 1 -0.10358 -0.11251 -0.11775 0.13080 0.19053 D12 D13 D14 D15 D16 1 0.19235 0.16988 0.22960 0.23143 0.16866 D17 D18 D19 D20 D21 1 0.22839 0.23022 -0.02367 -0.09161 -0.02827 D22 D23 D24 D25 D26 1 -0.09621 -0.04692 -0.11486 0.06953 0.09240 D27 D28 D29 D30 D31 1 0.09492 0.07135 0.09422 0.09674 0.06370 D32 D33 D34 D35 D36 1 0.08657 0.08909 -0.12564 -0.17039 -0.17658 D37 D38 D39 D40 D41 1 -0.10425 -0.14900 -0.15519 -0.12431 -0.16906 D42 D43 D44 D45 D46 1 -0.17525 0.03818 0.15728 -0.00152 0.11757 D47 D48 D49 D50 D51 1 -0.00400 0.11510 0.09133 0.09814 0.07431 D52 D53 D54 D55 D56 1 0.06029 0.06710 0.04327 0.07226 0.07908 D57 D58 D59 D60 D61 1 0.05525 0.01691 -0.07081 0.07583 -0.01190 D62 D63 D64 D65 D66 1 0.06579 0.06023 0.00452 -0.00104 -0.10075 D67 D68 D69 D70 D71 1 -0.09745 0.01483 0.01813 -0.06128 -0.08437 D72 D73 D74 D75 D76 1 -0.08179 -0.08493 -0.10803 -0.10544 -0.08659 D77 D78 D79 D80 D81 1 -0.10969 -0.10710 -0.01185 -0.01478 0.00522 D82 1 0.01017 RFO step: Lambda0=7.779137542D-03 Lambda=-8.16431701D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.161 Iteration 1 RMS(Cart)= 0.02299579 RMS(Int)= 0.00047845 Iteration 2 RMS(Cart)= 0.00054763 RMS(Int)= 0.00007408 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95567 0.00239 0.00000 -0.00153 -0.00149 2.95417 R2 2.97052 -0.00110 0.00000 0.00304 0.00309 2.97361 R3 2.04448 -0.00012 0.00000 -0.00006 -0.00006 2.04442 R4 2.04701 -0.00019 0.00000 -0.00021 -0.00021 2.04680 R5 2.82725 0.00019 0.00000 0.00031 0.00031 2.82756 R6 2.03876 0.00000 0.00000 0.00011 0.00011 2.03887 R7 2.96375 0.00044 0.00000 0.00063 0.00060 2.96435 R8 2.96660 0.00169 0.00000 0.00072 0.00071 2.96731 R9 2.81786 0.00004 0.00000 0.00080 0.00079 2.81866 R10 2.03904 0.00004 0.00000 0.00011 0.00011 2.03915 R11 2.96234 0.00068 0.00000 -0.00127 -0.00127 2.96106 R12 2.04423 0.00004 0.00000 0.00045 0.00045 2.04468 R13 2.04736 -0.00046 0.00000 -0.00013 -0.00013 2.04722 R14 2.49086 0.00022 0.00000 0.00035 0.00035 2.49120 R15 2.80409 -0.00001 0.00000 0.00014 0.00013 2.80422 R16 2.80349 -0.00008 0.00000 0.00027 0.00028 2.80378 R17 2.04542 -0.00001 0.00000 0.00017 0.00017 2.04559 R18 2.04523 0.00000 0.00000 -0.00009 -0.00009 2.04513 R19 2.90714 0.00077 0.00000 -0.00249 -0.00250 2.90464 R20 2.04313 0.00003 0.00000 0.00002 0.00002 2.04315 R21 2.04811 -0.00077 0.00000 -0.00006 -0.00006 2.04805 R22 2.64202 -0.00004 0.00000 -0.00031 -0.00032 2.64171 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64191 0.00001 0.00000 -0.00004 -0.00006 2.64185 R25 2.24589 -0.00002 0.00000 0.00000 0.00000 2.24589 A1 1.86701 0.00038 0.00000 0.00343 0.00302 1.87004 A2 1.91967 -0.00007 0.00000 0.00797 0.00805 1.92772 A3 1.92659 0.00027 0.00000 -0.01007 -0.00994 1.91666 A4 1.93005 -0.00043 0.00000 0.00267 0.00274 1.93279 A5 1.92767 -0.00006 0.00000 -0.00303 -0.00293 1.92474 A6 1.89310 -0.00009 0.00000 -0.00094 -0.00098 1.89212 A7 1.76753 0.00034 0.00000 0.00611 0.00604 1.77357 A8 1.99420 -0.00016 0.00000 -0.00067 -0.00055 1.99365 A9 1.79506 0.00100 0.00000 -0.00590 -0.00602 1.78905 A10 1.96127 0.00020 0.00000 -0.00297 -0.00299 1.95828 A11 1.96266 -0.00101 0.00000 0.00206 0.00215 1.96481 A12 1.96805 -0.00027 0.00000 0.00160 0.00158 1.96964 A13 1.85311 0.00018 0.00000 -0.01253 -0.01263 1.84048 A14 1.93924 0.00000 0.00000 -0.00268 -0.00258 1.93666 A15 1.90265 0.00056 0.00000 0.01593 0.01583 1.91848 A16 2.00170 -0.00001 0.00000 0.00258 0.00252 2.00421 A17 1.79335 -0.00086 0.00000 0.00047 0.00063 1.79398 A18 1.96459 0.00012 0.00000 -0.00313 -0.00316 1.96143 A19 1.93518 0.00010 0.00000 0.00491 0.00441 1.93959 A20 1.92462 0.00002 0.00000 -0.00638 -0.00627 1.91835 A21 1.92549 -0.00039 0.00000 0.00524 0.00525 1.93075 A22 1.91354 0.00027 0.00000 -0.01403 -0.01389 1.89965 A23 1.88259 0.00022 0.00000 0.01080 0.01086 1.89344 A24 1.88117 -0.00022 0.00000 -0.00044 -0.00045 1.88072 A25 2.04558 0.00000 0.00000 0.00337 0.00330 2.04887 A26 2.29660 0.00037 0.00000 -0.00471 -0.00470 2.29190 A27 1.90478 -0.00008 0.00000 -0.00014 -0.00012 1.90466 A28 2.00234 0.00037 0.00000 -0.00291 -0.00303 1.99932 A29 2.36431 -0.00033 0.00000 0.00067 0.00059 2.36491 A30 1.91026 0.00003 0.00000 -0.00016 -0.00019 1.91006 A31 1.86430 -0.00005 0.00000 -0.00285 -0.00284 1.86146 A32 1.98314 -0.00032 0.00000 0.00113 0.00119 1.98433 A33 1.86019 0.00063 0.00000 0.00243 0.00230 1.86248 A34 1.88516 0.00011 0.00000 -0.00130 -0.00132 1.88384 A35 1.90478 0.00012 0.00000 -0.00084 -0.00074 1.90404 A36 1.96288 -0.00046 0.00000 0.00118 0.00115 1.96403 A37 1.89862 0.00005 0.00000 -0.00106 -0.00107 1.89755 A38 1.99186 -0.00022 0.00000 0.00165 0.00167 1.99353 A39 1.83828 0.00027 0.00000 -0.00023 -0.00025 1.83803 A40 1.97280 0.00007 0.00000 0.00120 0.00124 1.97404 A41 1.88430 -0.00001 0.00000 -0.00233 -0.00237 1.88193 A42 1.87000 -0.00014 0.00000 0.00045 0.00046 1.87046 A43 1.83816 -0.00002 0.00000 0.00023 0.00024 1.83841 A44 2.30110 0.00003 0.00000 -0.00027 -0.00028 2.30083 A45 2.14387 -0.00002 0.00000 0.00004 0.00003 2.14390 A46 1.84094 0.00001 0.00000 0.00023 0.00022 1.84116 A47 2.29843 0.00003 0.00000 -0.00024 -0.00023 2.29820 A48 2.14377 -0.00004 0.00000 0.00000 0.00000 2.14377 A49 1.93016 0.00006 0.00000 -0.00010 -0.00011 1.93005 D1 -1.16987 0.00090 0.00000 0.03197 0.03195 -1.13791 D2 3.00090 0.00052 0.00000 0.03195 0.03194 3.03284 D3 0.86198 0.00026 0.00000 0.03437 0.03437 0.89634 D4 0.92703 0.00058 0.00000 0.04173 0.04171 0.96874 D5 -1.18538 0.00020 0.00000 0.04171 0.04169 -1.14369 D6 2.95888 -0.00006 0.00000 0.04414 0.04412 3.00300 D7 3.01538 0.00059 0.00000 0.03928 0.03929 3.05467 D8 0.90296 0.00021 0.00000 0.03926 0.03927 0.94224 D9 -1.23597 -0.00005 0.00000 0.04168 0.04171 -1.19426 D10 0.32375 -0.00093 0.00000 -0.05008 -0.05011 0.27364 D11 2.44646 -0.00051 0.00000 -0.06881 -0.06885 2.37761 D12 -1.76072 -0.00102 0.00000 -0.07008 -0.07007 -1.83078 D13 -1.76650 -0.00085 0.00000 -0.06331 -0.06330 -1.82979 D14 0.35622 -0.00043 0.00000 -0.08205 -0.08205 0.27417 D15 2.43222 -0.00093 0.00000 -0.08331 -0.08326 2.34897 D16 2.42100 -0.00041 0.00000 -0.06189 -0.06194 2.35906 D17 -1.73947 0.00001 0.00000 -0.08063 -0.08069 -1.82016 D18 0.33653 -0.00050 0.00000 -0.08189 -0.08190 0.25463 D19 1.00250 -0.00036 0.00000 0.00525 0.00511 1.00761 D20 -1.81798 -0.00158 0.00000 0.01149 0.01139 -1.80659 D21 3.13790 -0.00025 0.00000 0.00673 0.00667 -3.13862 D22 0.31742 -0.00146 0.00000 0.01297 0.01295 0.33037 D23 -0.90219 -0.00132 0.00000 0.00815 0.00813 -0.89407 D24 2.56051 -0.00253 0.00000 0.01439 0.01441 2.57492 D25 -1.44036 0.00203 0.00000 -0.00748 -0.00735 -1.44772 D26 2.62209 0.00207 0.00000 -0.00949 -0.00942 2.61267 D27 0.57598 0.00218 0.00000 -0.01079 -0.01071 0.56527 D28 0.44688 0.00255 0.00000 -0.00272 -0.00271 0.44417 D29 -1.77385 0.00259 0.00000 -0.00473 -0.00477 -1.77862 D30 2.46323 0.00270 0.00000 -0.00603 -0.00607 2.45716 D31 2.68642 0.00172 0.00000 -0.00369 -0.00363 2.68279 D32 0.46568 0.00175 0.00000 -0.00569 -0.00569 0.45999 D33 -1.58042 0.00187 0.00000 -0.00699 -0.00699 -1.58741 D34 0.73714 0.00014 0.00000 0.04266 0.04263 0.77976 D35 -1.39207 -0.00013 0.00000 0.05688 0.05686 -1.33521 D36 2.84716 -0.00014 0.00000 0.05894 0.05891 2.90607 D37 2.92442 0.00026 0.00000 0.03568 0.03569 2.96012 D38 0.79522 -0.00002 0.00000 0.04990 0.04992 0.84514 D39 -1.24874 -0.00002 0.00000 0.05196 0.05197 -1.19677 D40 -1.18381 0.00080 0.00000 0.04112 0.04115 -1.14266 D41 2.97017 0.00053 0.00000 0.05534 0.05538 3.02556 D42 0.92621 0.00052 0.00000 0.05740 0.05743 0.98365 D43 -1.04764 0.00043 0.00000 -0.00861 -0.00846 -1.05609 D44 1.95768 0.00126 0.00000 -0.03458 -0.03447 1.92321 D45 3.08708 0.00030 0.00000 0.00239 0.00246 3.08953 D46 -0.19079 0.00113 0.00000 -0.02359 -0.02356 -0.21435 D47 0.94939 0.00075 0.00000 0.00449 0.00452 0.95391 D48 -2.32848 0.00159 0.00000 -0.02148 -0.02149 -2.34997 D49 2.68356 0.00129 0.00000 -0.00998 -0.01008 2.67348 D50 -1.52271 0.00121 0.00000 -0.01284 -0.01292 -1.53563 D51 0.64901 0.00087 0.00000 -0.00882 -0.00896 0.64005 D52 0.72287 0.00127 0.00000 -0.00225 -0.00225 0.72062 D53 2.79979 0.00119 0.00000 -0.00511 -0.00509 2.79469 D54 -1.31167 0.00085 0.00000 -0.00108 -0.00113 -1.31281 D55 -1.43963 0.00178 0.00000 -0.00396 -0.00397 -1.44360 D56 0.63728 0.00170 0.00000 -0.00682 -0.00681 0.63047 D57 2.80901 0.00136 0.00000 -0.00280 -0.00285 2.80616 D58 0.13152 -0.00053 0.00000 -0.00916 -0.00912 0.12240 D59 -2.90885 -0.00111 0.00000 0.01000 0.01005 -2.89881 D60 3.02055 0.00051 0.00000 -0.01507 -0.01508 3.00547 D61 -0.01982 -0.00007 0.00000 0.00409 0.00409 -0.01573 D62 2.86894 0.00115 0.00000 -0.00780 -0.00783 2.86110 D63 -0.26162 0.00102 0.00000 -0.00676 -0.00679 -0.26841 D64 0.02903 0.00001 0.00000 -0.00252 -0.00251 0.02652 D65 -3.10153 -0.00013 0.00000 -0.00148 -0.00146 -3.10299 D66 -3.00707 -0.00071 0.00000 0.02102 0.02109 -2.98598 D67 0.12374 -0.00077 0.00000 0.02058 0.02063 0.14437 D68 0.00328 0.00011 0.00000 -0.00415 -0.00415 -0.00088 D69 3.13408 0.00005 0.00000 -0.00459 -0.00462 3.12947 D70 0.57698 -0.00201 0.00000 -0.00075 -0.00079 0.57619 D71 2.80854 -0.00222 0.00000 0.00151 0.00151 2.81005 D72 -1.40941 -0.00235 0.00000 0.00126 0.00126 -1.40815 D73 -1.43038 -0.00235 0.00000 0.00173 0.00169 -1.42869 D74 0.80117 -0.00255 0.00000 0.00399 0.00400 0.80517 D75 2.86641 -0.00268 0.00000 0.00373 0.00374 2.87015 D76 2.76112 -0.00227 0.00000 0.00319 0.00312 2.76424 D77 -1.29051 -0.00247 0.00000 0.00544 0.00543 -1.28508 D78 0.77472 -0.00261 0.00000 0.00519 0.00518 0.77990 D79 0.01580 -0.00011 0.00000 0.00249 0.00250 0.01830 D80 -3.11623 -0.00005 0.00000 0.00289 0.00292 -3.11331 D81 -0.02697 0.00006 0.00000 -0.00020 -0.00021 -0.02718 D82 3.10482 0.00018 0.00000 -0.00112 -0.00114 3.10368 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.133756 0.001800 NO RMS Displacement 0.023007 0.001200 NO Predicted change in Energy= 1.749203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030221 -0.180013 0.139491 2 6 0 0.049661 0.059012 1.682322 3 6 0 2.490029 0.066233 0.697098 4 6 0 1.410584 0.066137 -0.443269 5 1 0 -0.361166 -1.188455 -0.070148 6 1 0 -0.737242 0.510975 -0.303003 7 1 0 1.656645 -0.708686 -1.157288 8 1 0 1.456038 1.017561 -0.959366 9 6 0 0.957660 -1.049780 2.112417 10 6 0 2.154438 -1.101682 1.562043 11 1 0 3.487147 0.053158 0.284816 12 1 0 -0.903925 0.023561 2.185807 13 6 0 2.255886 1.284933 1.653763 14 1 0 2.655264 1.002500 2.619422 15 1 0 2.758522 2.189448 1.336832 16 6 0 0.734346 1.467464 1.772818 17 1 0 0.442999 2.047562 2.637438 18 1 0 0.395357 2.007312 0.896329 19 6 0 2.770555 -2.421719 1.843560 20 6 0 0.675528 -2.341819 2.785531 21 8 0 1.824220 -3.117183 2.601841 22 8 0 3.817931 -2.889666 1.533637 23 8 0 -0.282373 -2.737097 3.367466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563280 0.000000 3 C 2.592917 2.631751 0.000000 4 C 1.573568 2.523945 1.570235 0.000000 5 H 1.081863 2.190001 3.208149 2.202797 0.000000 6 H 1.083118 2.182889 3.407825 2.197888 1.756051 7 H 2.192406 3.351886 2.175724 1.081998 2.341711 8 H 2.202416 3.142488 2.172104 1.083343 2.993234 9 C 2.371675 1.496282 2.365748 2.825233 2.553845 10 C 2.765115 2.406608 1.491569 2.436883 2.999973 11 H 3.528082 3.710710 1.079071 2.200543 4.059201 12 H 2.234326 1.078925 3.706345 3.502971 2.617805 13 C 3.108918 2.524109 1.566927 2.568568 3.992302 14 H 3.841904 2.925319 2.144581 3.435998 4.597056 15 H 3.850332 3.463531 2.233694 3.081257 4.808562 16 C 2.442642 1.568668 2.490591 2.707777 3.413294 17 H 3.380203 2.240824 3.446870 3.788538 4.295289 18 H 2.353362 2.129123 2.862713 2.567755 3.423351 19 C 3.971579 3.685551 2.753720 3.642600 3.871808 20 C 3.488985 2.715284 3.667790 4.094351 3.249598 21 O 4.257826 3.752703 3.769016 4.424626 3.954166 22 O 4.908577 4.787135 3.346709 4.294211 4.788642 23 O 4.125783 3.281491 4.761905 5.024533 3.771167 6 7 8 9 10 6 H 0.000000 7 H 2.819232 0.000000 8 H 2.344764 1.749098 0.000000 9 C 3.338099 3.360937 3.736059 0.000000 10 C 3.800114 2.792312 3.366966 1.318288 0.000000 11 H 4.289591 2.451695 2.569721 3.309819 2.177402 12 H 2.541561 4.274223 4.055808 2.150103 3.317956 13 C 3.658792 3.497944 2.745849 2.710468 2.390530 14 H 4.504582 4.264849 3.774400 2.711229 2.407584 15 H 4.210308 3.979189 2.888305 3.786454 3.353681 16 C 2.718359 3.764543 2.861483 2.549846 2.943060 17 H 3.521401 4.844562 3.876100 3.183402 3.742090 18 H 2.227151 3.631092 2.355473 3.337793 3.633646 19 C 5.051046 3.630478 4.627418 2.289343 1.483694 20 C 4.435470 4.378988 5.091060 1.483930 2.285177 21 O 5.306857 4.467660 5.469357 2.294475 2.291826 22 O 5.973876 4.082757 5.201925 3.449829 2.442315 23 O 4.922319 5.324251 5.986737 2.441285 3.445603 11 12 13 14 15 11 H 0.000000 12 H 4.784993 0.000000 13 C 2.215241 3.443622 0.000000 14 H 2.653991 3.716741 1.082482 0.000000 15 H 2.490255 4.338818 1.082237 1.750584 0.000000 16 C 3.433996 2.222464 1.537068 2.150083 2.192860 17 H 4.333511 2.472802 2.199040 2.446752 2.659578 18 H 3.708346 2.699288 2.134738 3.014278 2.410760 19 C 3.011346 4.427000 3.747022 3.512909 4.638941 20 C 4.460347 2.906779 4.114822 3.889912 5.193262 21 O 4.264386 4.180925 4.523694 4.202705 5.534753 22 O 3.213905 5.586424 4.458889 4.204722 5.192155 23 O 5.612267 3.066575 5.055320 4.813925 6.135256 16 17 18 19 20 16 C 0.000000 17 H 1.081186 0.000000 18 H 1.083781 1.742226 0.000000 19 C 4.390546 5.101199 5.114208 0.000000 20 C 3.942041 4.398030 4.750002 2.298441 0.000000 21 O 4.784777 5.346365 5.586668 1.397930 1.398007 22 O 5.343247 6.081510 6.008375 1.188286 3.426670 23 O 4.610310 4.894085 5.392148 3.426678 1.188473 21 22 23 21 O 0.000000 22 O 2.273259 0.000000 23 O 2.273408 4.494296 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 -1.521661 0.771466 1.387960 2 6 0 -1.107754 1.294718 -0.025805 3 6 0 -1.071539 -1.336642 -0.053042 4 6 0 -1.718333 -0.785087 1.267216 5 1 0 -0.756928 1.005649 2.116499 6 1 0 -2.445740 1.243667 1.698199 7 1 0 -1.261831 -1.280981 2.113629 8 1 0 -2.771842 -1.037566 1.265123 9 6 0 0.223125 0.636955 -0.212812 10 6 0 0.263988 -0.679011 -0.146130 11 1 0 -1.046198 -2.415408 -0.049097 12 1 0 -1.045334 2.369320 -0.099382 13 6 0 -1.828590 -0.762172 -1.298882 14 1 0 -1.118510 -0.751998 -2.115859 15 1 0 -2.679000 -1.358018 -1.603849 16 6 0 -2.216752 0.684073 -0.952064 17 1 0 -2.446134 1.282267 -1.822990 18 1 0 -3.112127 0.650169 -0.342363 19 6 0 1.673666 -1.123320 -0.016715 20 6 0 1.603429 1.172120 -0.110807 21 8 0 2.432705 0.050592 -0.016466 22 8 0 2.157997 -2.203799 0.083336 23 8 0 2.020070 2.284994 -0.091047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886604 0.8015465 0.6126023 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3219817769 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699447987 A.U. after 13 cycles Convg = 0.2533D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002863041 0.000698427 -0.001784417 2 6 0.000752289 0.000575229 0.000643153 3 6 0.002119623 0.001010196 0.002212071 4 6 -0.000695352 -0.000460861 -0.000592604 5 1 -0.000127122 0.000242344 -0.000472357 6 1 0.000164529 -0.000170623 -0.000143716 7 1 0.000026228 0.000308152 -0.000366858 8 1 -0.000553977 -0.000530156 -0.000215969 9 6 -0.001713331 -0.002377394 -0.002753078 10 6 -0.004590921 -0.001968996 -0.004507427 11 1 0.000555845 -0.002135380 0.001314143 12 1 -0.001693827 0.000237783 -0.003193337 13 6 0.000999895 -0.002745882 0.001785833 14 1 0.002578983 0.004609628 0.000275168 15 1 -0.002422958 -0.000446512 -0.005133960 16 6 -0.001240068 0.000289911 -0.001276833 17 1 0.002263465 -0.004665663 0.003930427 18 1 -0.001865968 0.004380668 0.004212662 19 6 0.001992120 0.001609855 0.002920784 20 6 0.000682444 0.001679441 0.003463645 21 8 0.000237078 0.000226519 0.000440421 22 8 -0.000191095 -0.000180321 -0.000361361 23 8 -0.000140918 -0.000186365 -0.000396391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133960 RMS 0.002072101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002686316 RMS 0.000989030 Search for a saddle point. Step number 106 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99 100101103104105 106 Eigenvalues --- 0.00511 0.00577 0.00664 0.01511 0.01519 Eigenvalues --- 0.02072 0.02258 0.02510 0.03156 0.03301 Eigenvalues --- 0.04560 0.04678 0.04756 0.04869 0.04955 Eigenvalues --- 0.04993 0.05247 0.05833 0.05879 0.06957 Eigenvalues --- 0.07766 0.07778 0.08281 0.08303 0.09016 Eigenvalues --- 0.09222 0.09406 0.09843 0.11010 0.11286 Eigenvalues --- 0.11684 0.13040 0.14439 0.15200 0.21459 Eigenvalues --- 0.22107 0.23100 0.23414 0.24022 0.25033 Eigenvalues --- 0.25593 0.26303 0.27502 0.27776 0.28760 Eigenvalues --- 0.29909 0.33781 0.35198 0.36233 0.36820 Eigenvalues --- 0.36989 0.37128 0.37394 0.37651 0.37806 Eigenvalues --- 0.37845 0.38055 0.38090 0.38309 0.38528 Eigenvalues --- 0.59488 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00410 -0.01630 0.00024 0.00034 -0.00472 R6 R7 R8 R9 R10 1 -0.00001 -0.00600 -0.00618 -0.00248 -0.00001 R11 R12 R13 R14 R15 1 -0.00125 -0.00136 0.00038 -0.00210 -0.00052 R16 R17 R18 R19 R20 1 -0.00082 -0.00040 0.00071 0.01711 0.00018 R21 R22 R23 R24 R25 1 0.00029 0.00110 0.00002 0.00057 -0.00009 A1 A2 A3 A4 A5 1 0.00145 -0.02808 0.02719 -0.01089 0.00949 A6 A7 A8 A9 A10 1 0.00116 -0.00372 -0.00761 0.02910 0.01286 A11 A12 A13 A14 A15 1 -0.02106 -0.00863 0.04685 0.01114 -0.05370 A16 A17 A18 A19 A20 1 -0.01381 0.00054 0.00747 -0.01302 0.01915 A21 A22 A23 A24 A25 1 -0.01692 0.04475 -0.03371 0.00057 -0.01310 A26 A27 A28 A29 A30 1 0.02756 0.00130 0.01646 -0.00423 0.00049 A31 A32 A33 A34 A35 1 0.01467 -0.01617 0.00601 0.00524 0.00591 A36 A37 A38 A39 A40 1 -0.01350 0.01288 -0.01603 0.00572 -0.01606 A41 A42 A43 A44 A45 1 0.01468 0.00197 -0.00100 0.00101 0.00003 A46 A47 A48 A49 D1 1 -0.00150 0.00157 -0.00001 0.00075 -0.07549 D2 D3 D4 D5 D6 1 -0.08475 -0.08961 -0.10412 -0.11337 -0.11824 D7 D8 D9 D10 D11 1 -0.10303 -0.11229 -0.11715 0.12880 0.18911 D12 D13 D14 D15 D16 1 0.19136 0.16841 0.22872 0.23097 0.16780 D17 D18 D19 D20 D21 1 0.22812 0.23037 -0.02330 -0.08896 -0.02818 D22 D23 D24 D25 D26 1 -0.09384 -0.04703 -0.11269 0.07072 0.09396 D27 D28 D29 D30 D31 1 0.09651 0.07352 0.09676 0.09931 0.06571 D32 D33 D34 D35 D36 1 0.08894 0.09149 -0.12402 -0.16908 -0.17567 D37 D38 D39 D40 D41 1 -0.10334 -0.14839 -0.15498 -0.12452 -0.16958 D42 D43 D44 D45 D46 1 -0.17617 0.03696 0.15280 -0.00248 0.11335 D47 D48 D49 D50 D51 1 -0.00433 0.11150 0.09551 0.10233 0.07869 D52 D53 D54 D55 D56 1 0.06313 0.06995 0.04631 0.07543 0.08225 D57 D58 D59 D60 D61 1 0.05861 0.01612 -0.06893 0.07353 -0.01152 D62 D63 D64 D65 D66 1 0.06328 0.05769 0.00428 -0.00131 -0.09833 D67 D68 D69 D70 D71 1 -0.09518 0.01446 0.01760 -0.06429 -0.08745 D72 D73 D74 D75 D76 1 -0.08491 -0.08744 -0.11060 -0.10806 -0.08942 D77 D78 D79 D80 D81 1 -0.11259 -0.11005 -0.01163 -0.01442 0.00520 D82 1 0.01018 RFO step: Lambda0=9.144478969D-03 Lambda=-7.38955451D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.02291456 RMS(Int)= 0.00047849 Iteration 2 RMS(Cart)= 0.00054472 RMS(Int)= 0.00007295 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95417 0.00201 0.00000 -0.00167 -0.00163 2.95254 R2 2.97361 -0.00098 0.00000 0.00309 0.00313 2.97675 R3 2.04442 -0.00010 0.00000 -0.00006 -0.00006 2.04436 R4 2.04680 -0.00016 0.00000 -0.00020 -0.00020 2.04660 R5 2.82756 0.00013 0.00000 0.00016 0.00016 2.82772 R6 2.03887 0.00000 0.00000 0.00012 0.00012 2.03900 R7 2.96435 0.00037 0.00000 0.00069 0.00066 2.96502 R8 2.96731 0.00140 0.00000 0.00057 0.00056 2.96787 R9 2.81866 0.00004 0.00000 0.00080 0.00079 2.81944 R10 2.03915 0.00004 0.00000 0.00012 0.00012 2.03926 R11 2.96106 0.00054 0.00000 -0.00147 -0.00147 2.95959 R12 2.04468 0.00003 0.00000 0.00046 0.00046 2.04513 R13 2.04722 -0.00039 0.00000 -0.00012 -0.00012 2.04710 R14 2.49120 0.00017 0.00000 0.00027 0.00026 2.49146 R15 2.80422 -0.00001 0.00000 0.00010 0.00010 2.80432 R16 2.80378 -0.00007 0.00000 0.00029 0.00030 2.80408 R17 2.04559 -0.00001 0.00000 0.00018 0.00018 2.04577 R18 2.04513 0.00000 0.00000 -0.00008 -0.00008 2.04505 R19 2.90464 0.00070 0.00000 -0.00241 -0.00243 2.90221 R20 2.04315 0.00003 0.00000 0.00002 0.00002 2.04317 R21 2.04805 -0.00064 0.00000 -0.00003 -0.00003 2.04802 R22 2.64171 -0.00003 0.00000 -0.00030 -0.00030 2.64140 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64185 0.00002 0.00000 -0.00002 -0.00003 2.64182 R25 2.24589 -0.00002 0.00000 -0.00001 -0.00001 2.24588 A1 1.87004 0.00034 0.00000 0.00269 0.00228 1.87232 A2 1.92772 -0.00009 0.00000 0.00831 0.00839 1.93611 A3 1.91666 0.00026 0.00000 -0.01008 -0.00996 1.90670 A4 1.93279 -0.00038 0.00000 0.00296 0.00303 1.93582 A5 1.92474 -0.00003 0.00000 -0.00298 -0.00289 1.92185 A6 1.89212 -0.00008 0.00000 -0.00100 -0.00103 1.89108 A7 1.77357 0.00030 0.00000 0.00627 0.00620 1.77977 A8 1.99365 -0.00017 0.00000 -0.00062 -0.00050 1.99315 A9 1.78905 0.00093 0.00000 -0.00598 -0.00610 1.78295 A10 1.95828 0.00020 0.00000 -0.00296 -0.00297 1.95530 A11 1.96481 -0.00092 0.00000 0.00202 0.00210 1.96691 A12 1.96964 -0.00026 0.00000 0.00152 0.00151 1.97114 A13 1.84048 0.00026 0.00000 -0.01255 -0.01266 1.82782 A14 1.93666 0.00003 0.00000 -0.00251 -0.00241 1.93425 A15 1.91848 0.00035 0.00000 0.01559 0.01549 1.93397 A16 2.00421 -0.00004 0.00000 0.00241 0.00235 2.00657 A17 1.79398 -0.00072 0.00000 0.00077 0.00092 1.79490 A18 1.96143 0.00011 0.00000 -0.00314 -0.00317 1.95826 A19 1.93959 0.00005 0.00000 0.00393 0.00344 1.94303 A20 1.91835 0.00006 0.00000 -0.00622 -0.00612 1.91223 A21 1.93075 -0.00036 0.00000 0.00532 0.00534 1.93609 A22 1.89965 0.00031 0.00000 -0.01387 -0.01373 1.88592 A23 1.89344 0.00014 0.00000 0.01105 0.01111 1.90456 A24 1.88072 -0.00019 0.00000 -0.00046 -0.00046 1.88026 A25 2.04887 -0.00003 0.00000 0.00321 0.00314 2.05201 A26 2.29190 0.00040 0.00000 -0.00417 -0.00415 2.28776 A27 1.90466 -0.00006 0.00000 -0.00004 -0.00002 1.90464 A28 1.99932 0.00035 0.00000 -0.00307 -0.00318 1.99613 A29 2.36491 -0.00027 0.00000 0.00070 0.00065 2.36556 A30 1.91006 0.00003 0.00000 -0.00022 -0.00025 1.90981 A31 1.86146 0.00001 0.00000 -0.00255 -0.00254 1.85892 A32 1.98433 -0.00034 0.00000 0.00093 0.00099 1.98532 A33 1.86248 0.00058 0.00000 0.00240 0.00227 1.86476 A34 1.88384 0.00010 0.00000 -0.00139 -0.00141 1.88243 A35 1.90404 0.00012 0.00000 -0.00056 -0.00046 1.90357 A36 1.96403 -0.00044 0.00000 0.00093 0.00091 1.96494 A37 1.89755 0.00008 0.00000 -0.00105 -0.00106 1.89649 A38 1.99353 -0.00024 0.00000 0.00147 0.00149 1.99502 A39 1.83803 0.00026 0.00000 -0.00009 -0.00012 1.83791 A40 1.97404 0.00001 0.00000 0.00111 0.00115 1.97519 A41 1.88193 0.00003 0.00000 -0.00226 -0.00230 1.87963 A42 1.87046 -0.00011 0.00000 0.00054 0.00055 1.87100 A43 1.83841 -0.00002 0.00000 0.00023 0.00024 1.83865 A44 2.30083 0.00003 0.00000 -0.00026 -0.00027 2.30055 A45 2.14390 -0.00001 0.00000 0.00003 0.00003 2.14392 A46 1.84116 0.00000 0.00000 0.00016 0.00015 1.84131 A47 2.29820 0.00003 0.00000 -0.00018 -0.00017 2.29802 A48 2.14377 -0.00003 0.00000 0.00001 0.00001 2.14378 A49 1.93005 0.00005 0.00000 -0.00009 -0.00010 1.92996 D1 -1.13791 0.00068 0.00000 0.03221 0.03220 -1.10571 D2 3.03284 0.00032 0.00000 0.03204 0.03203 3.06487 D3 0.89634 0.00010 0.00000 0.03455 0.03454 0.93089 D4 0.96874 0.00036 0.00000 0.04228 0.04226 1.01101 D5 -1.14369 0.00001 0.00000 0.04211 0.04209 -1.10160 D6 3.00300 -0.00021 0.00000 0.04462 0.04461 3.04761 D7 3.05467 0.00037 0.00000 0.03987 0.03988 3.09455 D8 0.94224 0.00001 0.00000 0.03969 0.03971 0.98195 D9 -1.19426 -0.00021 0.00000 0.04220 0.04223 -1.15203 D10 0.27364 -0.00061 0.00000 -0.05037 -0.05039 0.22325 D11 2.37761 -0.00015 0.00000 -0.06931 -0.06935 2.30826 D12 -1.83078 -0.00058 0.00000 -0.07049 -0.07048 -1.90126 D13 -1.82979 -0.00048 0.00000 -0.06387 -0.06386 -1.89365 D14 0.27417 -0.00002 0.00000 -0.08282 -0.08282 0.19136 D15 2.34897 -0.00045 0.00000 -0.08400 -0.08395 2.26502 D16 2.35906 -0.00011 0.00000 -0.06260 -0.06264 2.29642 D17 -1.82016 0.00035 0.00000 -0.08154 -0.08160 -1.90176 D18 0.25463 -0.00008 0.00000 -0.08272 -0.08273 0.17191 D19 1.00761 -0.00036 0.00000 0.00484 0.00470 1.01230 D20 -1.80659 -0.00163 0.00000 0.00890 0.00880 -1.79779 D21 -3.13862 -0.00028 0.00000 0.00647 0.00640 -3.13221 D22 0.33037 -0.00154 0.00000 0.01052 0.01050 0.34088 D23 -0.89407 -0.00125 0.00000 0.00775 0.00772 -0.88634 D24 2.57492 -0.00251 0.00000 0.01180 0.01183 2.58675 D25 -1.44772 0.00196 0.00000 -0.00663 -0.00650 -1.45421 D26 2.61267 0.00207 0.00000 -0.00837 -0.00830 2.60437 D27 0.56527 0.00216 0.00000 -0.00977 -0.00970 0.55557 D28 0.44417 0.00243 0.00000 -0.00176 -0.00175 0.44243 D29 -1.77862 0.00254 0.00000 -0.00351 -0.00355 -1.78218 D30 2.45716 0.00264 0.00000 -0.00491 -0.00495 2.45221 D31 2.68279 0.00170 0.00000 -0.00281 -0.00275 2.68004 D32 0.45999 0.00180 0.00000 -0.00455 -0.00455 0.45543 D33 -1.58741 0.00190 0.00000 -0.00595 -0.00595 -1.59336 D34 0.77976 -0.00009 0.00000 0.04253 0.04250 0.82226 D35 -1.33521 -0.00039 0.00000 0.05691 0.05689 -1.27832 D36 2.90607 -0.00041 0.00000 0.05896 0.05893 2.96500 D37 2.96012 0.00005 0.00000 0.03569 0.03570 2.99582 D38 0.84514 -0.00026 0.00000 0.05007 0.05009 0.89523 D39 -1.19677 -0.00027 0.00000 0.05212 0.05213 -1.14464 D40 -1.14266 0.00047 0.00000 0.04111 0.04115 -1.10151 D41 3.02556 0.00016 0.00000 0.05549 0.05553 3.08109 D42 0.98365 0.00014 0.00000 0.05754 0.05757 1.04122 D43 -1.05609 0.00046 0.00000 -0.00803 -0.00788 -1.06397 D44 1.92321 0.00147 0.00000 -0.03161 -0.03150 1.89170 D45 3.08953 0.00026 0.00000 0.00274 0.00281 3.09235 D46 -0.21435 0.00127 0.00000 -0.02084 -0.02082 -0.23517 D47 0.95391 0.00065 0.00000 0.00474 0.00477 0.95868 D48 -2.34997 0.00166 0.00000 -0.01885 -0.01885 -2.36883 D49 2.67348 0.00139 0.00000 -0.00918 -0.00927 2.66421 D50 -1.53563 0.00133 0.00000 -0.01205 -0.01212 -1.54776 D51 0.64005 0.00097 0.00000 -0.00847 -0.00861 0.63145 D52 0.72062 0.00131 0.00000 -0.00141 -0.00141 0.71921 D53 2.79469 0.00125 0.00000 -0.00428 -0.00426 2.79043 D54 -1.31281 0.00089 0.00000 -0.00070 -0.00074 -1.31355 D55 -1.44360 0.00178 0.00000 -0.00310 -0.00311 -1.44671 D56 0.63047 0.00171 0.00000 -0.00597 -0.00596 0.62451 D57 2.80616 0.00136 0.00000 -0.00239 -0.00244 2.80371 D58 0.12240 -0.00045 0.00000 -0.00924 -0.00921 0.11319 D59 -2.89881 -0.00116 0.00000 0.00809 0.00813 -2.89067 D60 3.00547 0.00063 0.00000 -0.01336 -0.01337 2.99210 D61 -0.01573 -0.00008 0.00000 0.00397 0.00397 -0.01176 D62 2.86110 0.00118 0.00000 -0.00579 -0.00583 2.85527 D63 -0.26841 0.00106 0.00000 -0.00482 -0.00486 -0.27326 D64 0.02652 0.00000 0.00000 -0.00254 -0.00253 0.02399 D65 -3.10299 -0.00012 0.00000 -0.00157 -0.00156 -3.10454 D66 -2.98598 -0.00087 0.00000 0.01901 0.01908 -2.96690 D67 0.14437 -0.00091 0.00000 0.01867 0.01872 0.16309 D68 -0.00088 0.00012 0.00000 -0.00392 -0.00393 -0.00481 D69 3.12947 0.00009 0.00000 -0.00426 -0.00429 3.12518 D70 0.57619 -0.00196 0.00000 -0.00171 -0.00176 0.57443 D71 2.81005 -0.00221 0.00000 0.00023 0.00023 2.81028 D72 -1.40815 -0.00232 0.00000 0.00008 0.00008 -1.40808 D73 -1.42869 -0.00233 0.00000 0.00028 0.00024 -1.42844 D74 0.80517 -0.00258 0.00000 0.00223 0.00224 0.80741 D75 2.87015 -0.00269 0.00000 0.00207 0.00208 2.87224 D76 2.76424 -0.00226 0.00000 0.00181 0.00175 2.76599 D77 -1.28508 -0.00251 0.00000 0.00376 0.00374 -1.28134 D78 0.77990 -0.00262 0.00000 0.00360 0.00359 0.78349 D79 0.01830 -0.00012 0.00000 0.00225 0.00227 0.02057 D80 -3.11331 -0.00009 0.00000 0.00255 0.00258 -3.11073 D81 -0.02718 0.00008 0.00000 -0.00003 -0.00004 -0.02722 D82 3.10368 0.00019 0.00000 -0.00089 -0.00091 3.10277 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.127588 0.001800 NO RMS Displacement 0.022922 0.001200 NO Predicted change in Energy= 5.518893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034142 -0.166349 0.143661 2 6 0 0.050987 0.058998 1.687395 3 6 0 2.490962 0.076229 0.702647 4 6 0 1.414086 0.041685 -0.440031 5 1 0 -0.402867 -1.157958 -0.082411 6 1 0 -0.716184 0.557140 -0.285641 7 1 0 1.657448 -0.776202 -1.105670 8 1 0 1.472899 0.960401 -1.010992 9 6 0 0.963137 -1.048261 2.112918 10 6 0 2.162986 -1.093799 1.568374 11 1 0 3.488180 0.072409 0.290254 12 1 0 -0.900866 0.016415 2.193738 13 6 0 2.250127 1.294055 1.657483 14 1 0 2.651145 1.012166 2.622726 15 1 0 2.750176 2.200570 1.342318 16 6 0 0.729347 1.470873 1.778266 17 1 0 0.435798 2.050876 2.642219 18 1 0 0.389513 2.008525 0.900778 19 6 0 2.776453 -2.418119 1.836069 20 6 0 0.678728 -2.346985 2.772180 21 8 0 1.827761 -3.120824 2.584369 22 8 0 3.823643 -2.884057 1.522524 23 8 0 -0.281432 -2.748038 3.346383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562416 0.000000 3 C 2.597587 2.631256 0.000000 4 C 1.575226 2.526714 1.570531 0.000000 5 H 1.081830 2.195263 3.242496 2.206434 0.000000 6 H 1.083013 2.174757 3.390247 2.197175 1.755286 7 H 2.189572 3.328587 2.165963 1.082238 2.331886 8 H 2.207705 3.180512 2.180543 1.083279 2.977953 9 C 2.377038 1.496366 2.363809 2.812274 2.587947 10 C 2.778010 2.409076 1.491985 2.425669 3.051690 11 H 3.533446 3.710321 1.079132 2.199120 4.097918 12 H 2.233255 1.078991 3.705595 3.506620 2.609216 13 C 3.105209 2.522396 1.566147 2.582046 4.009736 14 H 3.839977 2.923045 2.142042 3.442765 4.621060 15 H 3.845973 3.462807 2.233651 3.102046 4.821954 16 C 2.436256 1.569019 2.491040 2.726223 3.413910 17 H 3.373384 2.242174 3.447444 3.807120 4.292270 18 H 2.341535 2.129325 2.861663 2.591521 3.408979 19 C 3.979216 3.685970 2.754619 3.617639 3.921307 20 C 3.488907 2.712853 3.665941 4.069987 3.276023 21 O 4.260594 3.751367 3.768535 4.395405 3.992526 22 O 4.916269 4.787660 3.348362 4.268203 4.839279 23 O 4.121129 3.277529 4.759411 4.999427 3.781499 6 7 8 9 10 6 H 0.000000 7 H 2.843304 0.000000 8 H 2.341119 1.748947 0.000000 9 C 3.339239 3.303845 3.748786 0.000000 10 C 3.801657 2.739881 3.368841 1.318423 0.000000 11 H 4.271217 2.453635 2.557954 3.309659 2.179397 12 H 2.544368 4.249624 4.098312 2.148157 3.318260 13 C 3.621847 3.503177 2.799316 2.711127 2.391105 14 H 4.472645 4.252838 3.820321 2.711943 2.405213 15 H 4.167345 4.005980 2.950851 3.787115 3.353918 16 C 2.680332 3.771977 2.931452 2.551997 2.945662 17 H 3.482911 4.850925 3.951033 3.187930 3.745038 18 H 2.176390 3.658989 2.434574 3.338004 3.635287 19 C 5.054932 3.549915 4.606453 2.289382 1.483855 20 C 4.441845 4.296856 5.087426 1.483980 2.285310 21 O 5.313758 4.375230 5.450591 2.294636 2.292040 22 O 5.976732 4.005353 5.169580 3.449812 2.442316 23 O 4.929991 5.241008 5.984724 2.441235 3.445723 11 12 13 14 15 11 H 0.000000 12 H 4.784361 0.000000 13 C 2.212354 3.442193 0.000000 14 H 2.650320 3.713803 1.082576 0.000000 15 H 2.486072 4.338844 1.082196 1.749731 0.000000 16 C 3.432353 2.223884 1.535782 2.148681 2.192319 17 H 4.331640 2.475245 2.198698 2.446847 2.658665 18 H 3.704460 2.702837 2.131891 3.012112 2.409268 19 C 3.016427 4.424654 3.753551 3.521560 4.645080 20 C 4.461663 2.900927 4.119347 3.898289 5.197659 21 O 4.268101 4.176155 4.530857 4.214385 5.541730 22 O 3.220515 5.584287 4.466630 4.214944 5.199831 23 O 5.612916 3.058511 5.059614 4.823155 6.139678 16 17 18 19 20 16 C 0.000000 17 H 1.081198 0.000000 18 H 1.083763 1.742571 0.000000 19 C 4.395253 5.108861 5.115411 0.000000 20 C 3.945436 4.406482 4.749343 2.298219 0.000000 21 O 4.789572 5.356061 5.586883 1.397770 1.397990 22 O 5.348410 6.089727 6.009757 1.188283 3.426452 23 O 4.613012 4.903044 5.390366 3.426450 1.188470 21 22 23 21 O 0.000000 22 O 2.273129 0.000000 23 O 2.273397 4.494064 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 -1.528783 0.773301 1.384619 2 6 0 -1.113046 1.290534 -0.029870 3 6 0 -1.068322 -1.340235 -0.053574 4 6 0 -1.680377 -0.791421 1.284619 5 1 0 -0.789868 1.043026 2.127322 6 1 0 -2.473764 1.221852 1.665211 7 1 0 -1.158334 -1.259492 2.109010 8 1 0 -2.721672 -1.083953 1.344827 9 6 0 0.218665 0.635431 -0.220910 10 6 0 0.265812 -0.680692 -0.158973 11 1 0 -1.044125 -2.419090 -0.050298 12 1 0 -1.050375 2.364930 -0.107117 13 6 0 -1.837650 -0.769343 -1.292539 14 1 0 -1.132821 -0.758736 -2.114167 15 1 0 -2.687423 -1.368784 -1.592046 16 6 0 -2.227457 0.675460 -0.947254 17 1 0 -2.466522 1.271091 -1.817345 18 1 0 -3.117552 0.637973 -0.330108 19 6 0 1.677140 -1.118030 -0.022179 20 6 0 1.596137 1.176944 -0.113519 21 8 0 2.430505 0.059333 -0.017859 22 8 0 2.165998 -2.196205 0.080652 23 8 0 2.007215 2.291809 -0.090019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872606 0.8024503 0.6131989 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3314506893 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698910402 A.U. after 13 cycles Convg = 0.2491D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002849679 0.001067510 -0.001895090 2 6 0.000682127 0.000720442 0.000699867 3 6 0.002308654 0.000852336 0.002403641 4 6 -0.000680287 -0.000841747 -0.000675664 5 1 0.000434439 -0.000069216 0.000061614 6 1 -0.000216433 -0.000759125 -0.000540672 7 1 0.000036671 0.000858923 -0.001084508 8 1 -0.000672873 -0.000053116 0.000594946 9 6 -0.001804384 -0.002502375 -0.002811515 10 6 -0.005213315 -0.002026130 -0.004834204 11 1 0.000573015 -0.002538714 0.001311720 12 1 -0.001777238 0.000531098 -0.003298813 13 6 0.001257323 -0.002598935 0.001700562 14 1 0.002596048 0.004654444 0.000277786 15 1 -0.002480740 -0.000438159 -0.005215080 16 6 -0.001065243 0.000171621 -0.001293180 17 1 0.002315842 -0.004696051 0.003975803 18 1 -0.001915836 0.004401659 0.004222881 19 6 0.002197238 0.001711911 0.003141297 20 6 0.000678644 0.001697018 0.003596976 21 8 0.000249161 0.000233898 0.000472983 22 8 -0.000203338 -0.000189316 -0.000396725 23 8 -0.000149154 -0.000187977 -0.000414625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215080 RMS 0.002158284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002697961 RMS 0.001005809 Search for a saddle point. Step number 107 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101 102103104105106 107 Eigenvalues --- 0.00493 0.00533 0.00674 0.01511 0.01519 Eigenvalues --- 0.02068 0.02254 0.02508 0.03156 0.03299 Eigenvalues --- 0.04557 0.04678 0.04754 0.04871 0.04952 Eigenvalues --- 0.04993 0.05241 0.05833 0.05882 0.06956 Eigenvalues --- 0.07768 0.07778 0.08282 0.08303 0.09017 Eigenvalues --- 0.09227 0.09403 0.09846 0.10985 0.11290 Eigenvalues --- 0.11684 0.13052 0.14394 0.15154 0.21437 Eigenvalues --- 0.22103 0.23098 0.23418 0.24033 0.25120 Eigenvalues --- 0.25594 0.26315 0.27520 0.27789 0.28821 Eigenvalues --- 0.29903 0.33784 0.35199 0.36212 0.36818 Eigenvalues --- 0.36989 0.37128 0.37394 0.37647 0.37806 Eigenvalues --- 0.37845 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59515 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00588 -0.01074 0.00024 0.00067 0.00009 R6 R7 R8 R9 R10 1 -0.00044 -0.00240 -0.00146 -0.00253 -0.00042 R11 R12 R13 R14 R15 1 0.00526 -0.00154 0.00049 -0.00035 -0.00017 R16 R17 R18 R19 R20 1 -0.00095 -0.00058 0.00019 0.00745 -0.00007 R21 R22 R23 R24 R25 1 0.00004 0.00083 0.00002 -0.00008 0.00003 A1 A2 A3 A4 A5 1 -0.00667 -0.02810 0.03330 -0.01006 0.00874 A6 A7 A8 A9 A10 1 0.00360 -0.02211 0.00192 0.02032 0.00953 A11 A12 A13 A14 A15 1 -0.00586 -0.00468 0.04179 0.00781 -0.05138 A16 A17 A18 A19 A20 1 -0.00703 -0.00317 0.01034 -0.00985 0.02017 A21 A22 A23 A24 A25 1 -0.01820 0.04613 -0.03798 0.00172 -0.00994 A26 A27 A28 A29 A30 1 0.01030 -0.00033 0.01021 -0.00296 0.00084 A31 A32 A33 A34 A35 1 0.00731 -0.00224 -0.00735 0.00441 0.00008 A36 A37 A38 A39 A40 1 -0.00164 0.00257 -0.00414 0.00029 -0.00348 A41 A42 A43 A44 A45 1 0.00809 -0.00233 -0.00063 0.00076 -0.00012 A46 A47 A48 A49 D1 1 -0.00016 0.00028 -0.00010 0.00018 -0.10929 D2 D3 D4 D5 D6 1 -0.10741 -0.11628 -0.14262 -0.14074 -0.14961 D7 D8 D9 D10 D11 1 -0.13431 -0.13243 -0.14131 0.17016 0.23445 D12 D13 D14 D15 D16 1 0.23811 0.21483 0.27913 0.28279 0.21110 D17 D18 D19 D20 D21 1 0.27539 0.27905 -0.01466 -0.01411 -0.02112 D22 D23 D24 D25 D26 1 -0.02057 -0.02439 -0.02385 0.01869 0.02443 D27 D28 D29 D30 D31 1 0.02934 0.00166 0.00740 0.01231 0.00575 D32 D33 D34 D35 D36 1 0.01148 0.01639 -0.14177 -0.19035 -0.19739 D37 D38 D39 D40 D41 1 -0.11893 -0.16751 -0.17455 -0.13751 -0.18609 D42 D43 D44 D45 D46 1 -0.19313 0.02439 0.08870 -0.01094 0.05336 D47 D48 D49 D50 D51 1 -0.01759 0.04672 0.02623 0.03523 0.02613 D52 D53 D54 D55 D56 1 0.00041 0.00942 0.00031 0.00528 0.01429 D57 D58 D59 D60 D61 1 0.00518 0.03165 -0.01528 0.03366 -0.01327 D62 D63 D64 D65 D66 1 0.00714 0.00458 0.00927 0.00672 -0.05047 D67 D68 D69 D70 D71 1 -0.04979 0.01235 0.01304 0.00996 0.00387 D72 D73 D74 D75 D76 1 0.00424 0.00522 -0.00087 -0.00050 0.00067 D77 D78 D79 D80 D81 1 -0.00542 -0.00505 -0.00625 -0.00686 -0.00120 D82 1 0.00107 RFO step: Lambda0=5.653030797D-03 Lambda=-9.29840833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 Iteration 1 RMS(Cart)= 0.02337652 RMS(Int)= 0.00046345 Iteration 2 RMS(Cart)= 0.00052585 RMS(Int)= 0.00007575 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95254 0.00200 0.00000 -0.00172 -0.00170 2.95083 R2 2.97675 -0.00097 0.00000 0.00173 0.00176 2.97851 R3 2.04436 -0.00010 0.00000 -0.00007 -0.00007 2.04429 R4 2.04660 -0.00016 0.00000 -0.00024 -0.00024 2.04636 R5 2.82772 0.00013 0.00000 -0.00079 -0.00079 2.82694 R6 2.03900 0.00000 0.00000 0.00019 0.00019 2.03919 R7 2.96502 0.00037 0.00000 -0.00007 -0.00010 2.96492 R8 2.96787 0.00141 0.00000 -0.00046 -0.00045 2.96742 R9 2.81944 0.00004 0.00000 0.00069 0.00069 2.82013 R10 2.03926 0.00004 0.00000 0.00018 0.00018 2.03945 R11 2.95959 0.00055 0.00000 -0.00246 -0.00245 2.95713 R12 2.04513 0.00003 0.00000 0.00044 0.00044 2.04557 R13 2.04710 -0.00040 0.00000 -0.00016 -0.00016 2.04694 R14 2.49146 0.00016 0.00000 -0.00016 -0.00017 2.49128 R15 2.80432 -0.00002 0.00000 0.00001 0.00000 2.80432 R16 2.80408 -0.00007 0.00000 0.00027 0.00026 2.80434 R17 2.04577 0.00000 0.00000 0.00019 0.00019 2.04596 R18 2.04505 0.00001 0.00000 0.00003 0.00003 2.04509 R19 2.90221 0.00070 0.00000 -0.00024 -0.00027 2.90194 R20 2.04317 0.00003 0.00000 0.00007 0.00007 2.04323 R21 2.04802 -0.00063 0.00000 -0.00001 -0.00001 2.04800 R22 2.64140 -0.00002 0.00000 -0.00018 -0.00018 2.64123 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64182 0.00002 0.00000 0.00012 0.00013 2.64195 R25 2.24588 -0.00002 0.00000 -0.00003 -0.00003 2.24586 A1 1.87232 0.00032 0.00000 0.00366 0.00321 1.87553 A2 1.93611 -0.00014 0.00000 0.00728 0.00738 1.94349 A3 1.90670 0.00030 0.00000 -0.00990 -0.00976 1.89694 A4 1.93582 -0.00039 0.00000 0.00237 0.00246 1.93828 A5 1.92185 0.00000 0.00000 -0.00227 -0.00215 1.91969 A6 1.89108 -0.00008 0.00000 -0.00137 -0.00142 1.88967 A7 1.77977 0.00026 0.00000 0.00906 0.00897 1.78874 A8 1.99315 -0.00017 0.00000 -0.00224 -0.00212 1.99103 A9 1.78295 0.00097 0.00000 -0.00371 -0.00381 1.77913 A10 1.95530 0.00023 0.00000 -0.00196 -0.00196 1.95334 A11 1.96691 -0.00094 0.00000 -0.00112 -0.00105 1.96586 A12 1.97114 -0.00026 0.00000 0.00053 0.00052 1.97166 A13 1.82782 0.00032 0.00000 -0.01018 -0.01029 1.81753 A14 1.93425 0.00004 0.00000 -0.00158 -0.00148 1.93278 A15 1.93397 0.00029 0.00000 0.01340 0.01331 1.94728 A16 2.00657 -0.00005 0.00000 0.00077 0.00075 2.00731 A17 1.79490 -0.00073 0.00000 0.00136 0.00146 1.79636 A18 1.95826 0.00012 0.00000 -0.00327 -0.00329 1.95497 A19 1.94303 0.00002 0.00000 0.00250 0.00200 1.94503 A20 1.91223 0.00011 0.00000 -0.00557 -0.00549 1.90675 A21 1.93609 -0.00038 0.00000 0.00500 0.00507 1.94115 A22 1.88592 0.00037 0.00000 -0.01246 -0.01232 1.87360 A23 1.90456 0.00010 0.00000 0.01067 0.01076 1.91532 A24 1.88026 -0.00020 0.00000 -0.00069 -0.00070 1.87956 A25 2.05201 -0.00006 0.00000 0.00218 0.00209 2.05410 A26 2.28776 0.00042 0.00000 -0.00007 -0.00003 2.28772 A27 1.90464 -0.00005 0.00000 0.00030 0.00031 1.90495 A28 1.99613 0.00038 0.00000 -0.00154 -0.00163 1.99450 A29 2.36556 -0.00027 0.00000 0.00055 0.00060 2.36616 A30 1.90981 0.00003 0.00000 -0.00024 -0.00024 1.90957 A31 1.85892 0.00004 0.00000 -0.00092 -0.00091 1.85802 A32 1.98532 -0.00034 0.00000 -0.00173 -0.00166 1.98366 A33 1.86476 0.00054 0.00000 0.00460 0.00444 1.86920 A34 1.88243 0.00011 0.00000 -0.00107 -0.00110 1.88133 A35 1.90357 0.00012 0.00000 0.00067 0.00075 1.90432 A36 1.96494 -0.00043 0.00000 -0.00145 -0.00144 1.96350 A37 1.89649 0.00010 0.00000 0.00103 0.00098 1.89747 A38 1.99502 -0.00026 0.00000 -0.00090 -0.00087 1.99415 A39 1.83791 0.00026 0.00000 0.00087 0.00086 1.83877 A40 1.97519 0.00000 0.00000 -0.00134 -0.00128 1.97390 A41 1.87963 0.00003 0.00000 -0.00077 -0.00080 1.87883 A42 1.87100 -0.00010 0.00000 0.00126 0.00125 1.87225 A43 1.83865 -0.00002 0.00000 0.00010 0.00009 1.83874 A44 2.30055 0.00003 0.00000 -0.00016 -0.00016 2.30040 A45 2.14392 -0.00001 0.00000 0.00006 0.00006 2.14399 A46 1.84131 -0.00001 0.00000 -0.00015 -0.00016 1.84115 A47 2.29802 0.00003 0.00000 0.00012 0.00012 2.29814 A48 2.14378 -0.00002 0.00000 0.00003 0.00004 2.14381 A49 1.92996 0.00006 0.00000 0.00004 0.00004 1.93000 D1 -1.10571 0.00052 0.00000 0.03519 0.03520 -1.07051 D2 3.06487 0.00017 0.00000 0.03282 0.03282 3.09769 D3 0.93089 -0.00007 0.00000 0.03586 0.03586 0.96674 D4 1.01101 0.00016 0.00000 0.04478 0.04476 1.05576 D5 -1.10160 -0.00020 0.00000 0.04240 0.04238 -1.05922 D6 3.04761 -0.00043 0.00000 0.04544 0.04541 3.09302 D7 3.09455 0.00016 0.00000 0.04128 0.04131 3.13586 D8 0.98195 -0.00019 0.00000 0.03891 0.03893 1.02088 D9 -1.15203 -0.00043 0.00000 0.04194 0.04197 -1.11007 D10 0.22325 -0.00036 0.00000 -0.05275 -0.05277 0.17049 D11 2.30826 0.00018 0.00000 -0.07029 -0.07033 2.23793 D12 -1.90126 -0.00023 0.00000 -0.07158 -0.07156 -1.97283 D13 -1.89365 -0.00016 0.00000 -0.06541 -0.06539 -1.95904 D14 0.19136 0.00038 0.00000 -0.08295 -0.08295 0.10840 D15 2.26502 -0.00003 0.00000 -0.08425 -0.08419 2.18083 D16 2.29642 0.00020 0.00000 -0.06375 -0.06379 2.23263 D17 -1.90176 0.00074 0.00000 -0.08129 -0.08136 -1.98311 D18 0.17191 0.00032 0.00000 -0.08258 -0.08259 0.08932 D19 1.01230 -0.00038 0.00000 0.00247 0.00232 1.01462 D20 -1.79779 -0.00166 0.00000 -0.00772 -0.00782 -1.80561 D21 -3.13221 -0.00031 0.00000 0.00437 0.00432 -3.12789 D22 0.34088 -0.00160 0.00000 -0.00582 -0.00582 0.33505 D23 -0.88634 -0.00128 0.00000 0.00246 0.00246 -0.88388 D24 2.58675 -0.00256 0.00000 -0.00773 -0.00768 2.57906 D25 -1.45421 0.00199 0.00000 0.00426 0.00440 -1.44981 D26 2.60437 0.00211 0.00000 0.00589 0.00598 2.61035 D27 0.55557 0.00220 0.00000 0.00428 0.00436 0.55993 D28 0.44243 0.00244 0.00000 0.01231 0.01232 0.45475 D29 -1.78218 0.00255 0.00000 0.01395 0.01390 -1.76828 D30 2.45221 0.00265 0.00000 0.01233 0.01228 2.46449 D31 2.68004 0.00171 0.00000 0.00908 0.00914 2.68918 D32 0.45543 0.00183 0.00000 0.01071 0.01072 0.46615 D33 -1.59336 0.00192 0.00000 0.00910 0.00910 -1.58426 D34 0.82226 -0.00029 0.00000 0.04112 0.04108 0.86334 D35 -1.27832 -0.00067 0.00000 0.05449 0.05446 -1.22386 D36 2.96500 -0.00070 0.00000 0.05643 0.05639 3.02138 D37 2.99582 -0.00012 0.00000 0.03460 0.03460 3.03042 D38 0.89523 -0.00051 0.00000 0.04797 0.04798 0.94322 D39 -1.14464 -0.00053 0.00000 0.04991 0.04991 -1.09473 D40 -1.10151 0.00027 0.00000 0.03904 0.03906 -1.06245 D41 3.08109 -0.00011 0.00000 0.05241 0.05245 3.13354 D42 1.04122 -0.00013 0.00000 0.05435 0.05438 1.09560 D43 -1.06397 0.00050 0.00000 -0.00457 -0.00441 -1.06838 D44 1.89170 0.00163 0.00000 -0.01436 -0.01425 1.87745 D45 3.09235 0.00025 0.00000 0.00419 0.00426 3.09660 D46 -0.23517 0.00138 0.00000 -0.00560 -0.00558 -0.24075 D47 0.95868 0.00064 0.00000 0.00687 0.00690 0.96558 D48 -2.36883 0.00177 0.00000 -0.00293 -0.00294 -2.37177 D49 2.66421 0.00143 0.00000 0.00506 0.00497 2.66918 D50 -1.54776 0.00139 0.00000 0.00212 0.00206 -1.54570 D51 0.63145 0.00101 0.00000 0.00253 0.00240 0.63385 D52 0.71921 0.00133 0.00000 0.01071 0.01072 0.72992 D53 2.79043 0.00128 0.00000 0.00777 0.00781 2.79824 D54 -1.31355 0.00090 0.00000 0.00818 0.00815 -1.30540 D55 -1.44671 0.00179 0.00000 0.01070 0.01069 -1.43603 D56 0.62451 0.00175 0.00000 0.00776 0.00777 0.63228 D57 2.80371 0.00137 0.00000 0.00817 0.00812 2.81183 D58 0.11319 -0.00040 0.00000 -0.01123 -0.01122 0.10197 D59 -2.89067 -0.00119 0.00000 -0.00410 -0.00407 -2.89474 D60 2.99210 0.00071 0.00000 -0.00331 -0.00332 2.98878 D61 -0.01176 -0.00008 0.00000 0.00382 0.00382 -0.00794 D62 2.85527 0.00120 0.00000 0.00659 0.00653 2.86180 D63 -0.27326 0.00108 0.00000 0.00682 0.00677 -0.26649 D64 0.02399 0.00000 0.00000 -0.00323 -0.00323 0.02076 D65 -3.10454 -0.00011 0.00000 -0.00301 -0.00299 -3.10753 D66 -2.96690 -0.00099 0.00000 0.00657 0.00661 -2.96029 D67 0.16309 -0.00101 0.00000 0.00677 0.00680 0.16990 D68 -0.00481 0.00013 0.00000 -0.00299 -0.00301 -0.00782 D69 3.12518 0.00011 0.00000 -0.00279 -0.00281 3.12237 D70 0.57443 -0.00194 0.00000 -0.01582 -0.01586 0.55857 D71 2.81028 -0.00221 0.00000 -0.01720 -0.01720 2.79308 D72 -1.40808 -0.00231 0.00000 -0.01695 -0.01694 -1.42502 D73 -1.42844 -0.00233 0.00000 -0.01746 -0.01750 -1.44594 D74 0.80741 -0.00259 0.00000 -0.01885 -0.01884 0.78857 D75 2.87224 -0.00270 0.00000 -0.01859 -0.01858 2.85366 D76 2.76599 -0.00227 0.00000 -0.01565 -0.01571 2.75028 D77 -1.28134 -0.00253 0.00000 -0.01703 -0.01705 -1.29839 D78 0.78349 -0.00264 0.00000 -0.01678 -0.01679 0.76669 D79 0.02057 -0.00013 0.00000 0.00087 0.00088 0.02145 D80 -3.11073 -0.00011 0.00000 0.00069 0.00071 -3.11002 D81 -0.02722 0.00008 0.00000 0.00128 0.00127 -0.02595 D82 3.10277 0.00019 0.00000 0.00108 0.00105 3.10382 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.113954 0.001800 NO RMS Displacement 0.023351 0.001200 NO Predicted change in Energy=-1.537281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037653 -0.147473 0.140690 2 6 0 0.049578 0.055910 1.686443 3 6 0 2.490066 0.082295 0.704159 4 6 0 1.417614 0.019664 -0.441155 5 1 0 -0.445909 -1.118308 -0.106462 6 1 0 -0.690966 0.610777 -0.272691 7 1 0 1.655249 -0.836504 -1.059414 8 1 0 1.492634 0.904532 -1.061390 9 6 0 0.963675 -1.050981 2.107258 10 6 0 2.167118 -1.089242 1.570361 11 1 0 3.488099 0.084755 0.293478 12 1 0 -0.902713 0.005881 2.191497 13 6 0 2.244622 1.299705 1.656220 14 1 0 2.656916 1.024363 2.618710 15 1 0 2.735493 2.208783 1.334026 16 6 0 0.724204 1.468621 1.790320 17 1 0 0.435907 2.035317 2.664850 18 1 0 0.376733 2.017052 0.922555 19 6 0 2.784151 -2.412326 1.836740 20 6 0 0.682144 -2.351622 2.763975 21 8 0 1.835132 -3.120447 2.579324 22 8 0 3.834256 -2.873565 1.526016 23 8 0 -0.278462 -2.757432 3.334048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561514 0.000000 3 C 2.599933 2.630886 0.000000 4 C 1.576160 2.529725 1.570293 0.000000 5 H 1.081794 2.199729 3.273913 2.209009 0.000000 6 H 1.082887 2.166677 3.369346 2.196339 1.754258 7 H 2.186534 3.303682 2.156688 1.082469 2.324306 8 H 2.212123 3.217632 2.188174 1.083194 2.960020 9 C 2.384612 1.495950 2.362810 2.801205 2.625265 10 C 2.791398 2.410150 1.492348 2.416118 3.104914 11 H 3.536693 3.710069 1.079229 2.197915 4.133247 12 H 2.231065 1.079092 3.705261 3.509268 2.598670 13 C 3.098376 2.523124 1.564848 2.592572 4.024027 14 H 3.843759 2.933467 2.140289 3.450806 4.652432 15 H 3.829664 3.460230 2.231348 3.111320 4.823469 16 C 2.431761 1.568968 2.493975 2.749504 3.414549 17 H 3.370492 2.241558 3.446472 3.830649 4.289886 18 H 2.338418 2.129938 2.873527 2.633001 3.400897 19 C 3.996088 3.686823 2.755424 3.601501 3.985449 20 C 3.501144 2.712458 3.665430 4.054229 3.321592 21 O 4.277012 3.751624 3.768652 4.376975 4.052796 22 O 4.933800 4.788668 3.349538 4.252140 4.905683 23 O 4.131272 3.276753 4.758688 4.984084 3.814692 6 7 8 9 10 6 H 0.000000 7 H 2.866755 0.000000 8 H 2.340181 1.748615 0.000000 9 C 3.341172 3.248398 3.760872 0.000000 10 C 3.802045 2.691023 3.369892 1.318331 0.000000 11 H 4.249921 2.457311 2.547465 3.309442 2.180296 12 H 2.546164 4.221516 4.138421 2.146499 3.317976 13 C 3.579524 3.505056 2.847288 2.714771 2.391746 14 H 4.442922 4.242023 3.861741 2.726848 2.409619 15 H 4.108014 4.021101 2.997296 3.789892 3.354977 16 C 2.644733 3.781723 3.006814 2.550723 2.945003 17 H 3.453737 4.858425 4.034874 3.180359 3.736023 18 H 2.132183 3.702106 2.533569 3.340786 3.643377 19 C 5.066092 3.485017 4.590068 2.289229 1.483994 20 C 4.458988 4.226207 5.088502 1.483983 2.285490 21 O 5.332653 4.299904 5.438065 2.294552 2.292164 22 O 5.987789 3.947422 5.143139 3.449621 2.442360 23 O 4.952126 5.170272 5.988876 2.441289 3.445912 11 12 13 14 15 11 H 0.000000 12 H 4.784132 0.000000 13 C 2.208937 3.444737 0.000000 14 H 2.642050 3.727032 1.082675 0.000000 15 H 2.482065 4.338729 1.082213 1.749125 0.000000 16 C 3.434346 2.224277 1.535639 2.149179 2.191193 17 H 4.329431 2.476807 2.197705 2.440704 2.662570 18 H 3.716195 2.700371 2.131164 3.010250 2.402044 19 C 3.018711 4.423408 3.755376 3.526825 4.648627 20 C 4.462362 2.897813 4.123184 3.913834 5.201758 21 O 4.269744 4.173743 4.534043 4.225675 5.546360 22 O 3.223450 5.583273 4.467669 4.215916 5.203306 23 O 5.613383 3.054671 5.063735 4.840467 6.143883 16 17 18 19 20 16 C 0.000000 17 H 1.081232 0.000000 18 H 1.083757 1.743395 0.000000 19 C 4.394005 5.097209 5.123552 0.000000 20 C 3.942592 4.394962 4.750728 2.298235 0.000000 21 O 4.787090 5.342944 5.591575 1.397678 1.398059 22 O 5.347602 6.078062 6.019698 1.188281 3.426482 23 O 4.609551 4.891686 5.388904 3.426459 1.188456 21 22 23 21 O 0.000000 22 O 2.273083 0.000000 23 O 2.273469 4.494097 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 -1.550391 0.773549 1.378149 2 6 0 -1.117595 1.287212 -0.031520 3 6 0 -1.065301 -1.343077 -0.051619 4 6 0 -1.654315 -0.797125 1.297758 5 1 0 -0.846803 1.077941 2.141424 6 1 0 -2.517479 1.196662 1.619726 7 1 0 -1.077193 -1.234588 2.102305 8 1 0 -2.679449 -1.128475 1.410085 9 6 0 0.215847 0.635269 -0.217990 10 6 0 0.267514 -0.680856 -0.161926 11 1 0 -1.039884 -2.422003 -0.048748 12 1 0 -1.054887 2.361734 -0.108390 13 6 0 -1.840288 -0.777967 -1.288064 14 1 0 -1.140986 -0.778086 -2.114600 15 1 0 -2.693653 -1.377620 -1.576805 16 6 0 -2.225597 0.670923 -0.955738 17 1 0 -2.451541 1.261535 -1.832772 18 1 0 -3.122405 0.641276 -0.347966 19 6 0 1.680421 -1.113566 -0.025196 20 6 0 1.591610 1.181324 -0.111670 21 8 0 2.429763 0.066242 -0.018607 22 8 0 2.172810 -2.190292 0.075919 23 8 0 1.999034 2.297488 -0.086982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853074 0.8026002 0.6132964 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1760463550 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699080061 A.U. after 12 cycles Convg = 0.6903D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002835474 0.001452328 -0.002071298 2 6 0.000559579 0.000859424 0.000735024 3 6 0.002465293 0.000649915 0.002427151 4 6 -0.000781453 -0.001289522 -0.000678646 5 1 0.000963470 -0.000428257 0.000535647 6 1 -0.000592919 -0.001278715 -0.000973479 7 1 0.000029308 0.001287126 -0.001816443 8 1 -0.000785424 0.000467182 0.001288532 9 6 -0.001890285 -0.002529378 -0.002596334 10 6 -0.005429050 -0.001969533 -0.004835680 11 1 0.000574238 -0.002828932 0.001281429 12 1 -0.001772190 0.000821117 -0.003265232 13 6 0.001455082 -0.002318092 0.001527016 14 1 0.002493677 0.004524172 0.000225833 15 1 -0.002468218 -0.000449301 -0.005051648 16 6 -0.000896556 0.000132484 -0.001173707 17 1 0.002314865 -0.004598388 0.003779246 18 1 -0.001881949 0.004228595 0.004273995 19 6 0.002237320 0.001754407 0.003201520 20 6 0.000669737 0.001657290 0.003523849 21 8 0.000247263 0.000235547 0.000474857 22 8 -0.000206490 -0.000193670 -0.000404543 23 8 -0.000140770 -0.000185797 -0.000407090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429050 RMS 0.002175766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002625516 RMS 0.001009735 Search for a saddle point. Step number 108 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101102103 104106107108 Eigenvalues --- 0.00453 0.00518 0.00676 0.01511 0.01519 Eigenvalues --- 0.02066 0.02251 0.02506 0.03156 0.03300 Eigenvalues --- 0.04553 0.04678 0.04754 0.04874 0.04952 Eigenvalues --- 0.04992 0.05242 0.05833 0.05884 0.06956 Eigenvalues --- 0.07770 0.07778 0.08282 0.08303 0.09022 Eigenvalues --- 0.09225 0.09404 0.09848 0.10985 0.11292 Eigenvalues --- 0.11685 0.13057 0.14399 0.15161 0.21434 Eigenvalues --- 0.22117 0.23100 0.23467 0.24050 0.25199 Eigenvalues --- 0.25597 0.26332 0.27536 0.27804 0.28895 Eigenvalues --- 0.29916 0.33790 0.35206 0.36213 0.36818 Eigenvalues --- 0.36990 0.37128 0.37394 0.37651 0.37807 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59552 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00498 -0.00319 0.00020 0.00086 0.00360 R6 R7 R8 R9 R10 1 -0.00072 0.00184 0.00295 -0.00208 -0.00069 R11 R12 R13 R14 R15 1 0.00937 -0.00137 0.00052 0.00097 0.00001 R16 R17 R18 R19 R20 1 -0.00081 -0.00067 -0.00025 -0.00241 -0.00031 R21 R22 R23 R24 R25 1 0.00016 0.00049 0.00001 -0.00054 0.00012 A1 A2 A3 A4 A5 1 -0.01166 -0.02225 0.03070 -0.00719 0.00609 A6 A7 A8 A9 A10 1 0.00535 -0.03253 0.00911 0.00864 0.00515 A11 A12 A13 A14 A15 1 0.00764 -0.00022 0.02989 0.00319 -0.03986 A16 A17 A18 A19 A20 1 -0.00022 -0.00577 0.01135 -0.00393 0.01671 A21 A22 A23 A24 A25 1 -0.01592 0.03692 -0.03387 0.00261 -0.00508 A26 A27 A28 A29 A30 1 -0.00414 -0.00123 0.00325 -0.00123 0.00074 A31 A32 A33 A34 A35 1 0.00143 0.00855 -0.01791 0.00346 -0.00369 A36 A37 A38 A39 A40 1 0.00754 -0.00548 0.00598 -0.00466 0.00792 A41 A42 A43 A44 A45 1 -0.00056 -0.00440 -0.00017 0.00041 -0.00025 A46 A47 A48 A49 D1 1 0.00078 -0.00065 -0.00013 -0.00026 -0.11818 D2 D3 D4 D5 D6 1 -0.10792 -0.11818 -0.14835 -0.13809 -0.14835 D7 D8 D9 D10 D11 1 -0.13568 -0.12542 -0.13568 0.17421 0.22806 D12 D13 D14 D15 D16 1 0.23215 0.21365 0.26750 0.27158 0.20760 D17 D18 D19 D20 D21 1 0.26145 0.26553 -0.00393 0.04133 -0.01050 D22 D23 D24 D25 D26 1 0.03476 0.00007 0.04533 -0.03103 -0.04173 D27 D28 D29 D30 D31 1 -0.03656 -0.06100 -0.07170 -0.06653 -0.04745 D32 D33 D34 D35 D36 1 -0.05815 -0.05298 -0.13128 -0.17264 -0.17841 D37 D38 D39 D40 D41 1 -0.11096 -0.15232 -0.15809 -0.12346 -0.16482 D42 D43 D44 D45 D46 1 -0.17059 0.00975 0.03066 -0.01502 0.00589 D47 D48 D49 D50 D51 1 -0.02495 -0.00404 -0.03655 -0.02643 -0.02433 D52 D53 D54 D55 D56 1 -0.05198 -0.04186 -0.03975 -0.05425 -0.04413 D57 D58 D59 D60 D61 1 -0.04203 0.03920 0.02404 0.00296 -0.01220 D62 D63 D64 D65 D66 1 -0.03185 -0.03196 0.01099 0.01087 -0.01150 D67 D68 D69 D70 D71 1 -0.01255 0.00891 0.00786 0.07263 0.08221 D72 D73 D74 D75 D76 1 0.08107 0.08218 0.09176 0.09062 0.07555 D77 D78 D79 D80 D81 1 0.08513 0.08399 -0.00170 -0.00077 -0.00518 D82 1 -0.00508 RFO step: Lambda0=4.937229326D-03 Lambda=-9.41374325D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.084 Iteration 1 RMS(Cart)= 0.02311499 RMS(Int)= 0.00047516 Iteration 2 RMS(Cart)= 0.00053787 RMS(Int)= 0.00007529 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95083 0.00214 0.00000 0.00163 0.00166 2.95249 R2 2.97851 -0.00103 0.00000 -0.00223 -0.00219 2.97632 R3 2.04429 -0.00010 0.00000 0.00006 0.00006 2.04436 R4 2.04636 -0.00017 0.00000 0.00024 0.00024 2.04660 R5 2.82694 0.00014 0.00000 0.00051 0.00051 2.82744 R6 2.03919 0.00000 0.00000 -0.00018 -0.00018 2.03901 R7 2.96492 0.00040 0.00000 -0.00011 -0.00014 2.96478 R8 2.96742 0.00150 0.00000 0.00014 0.00014 2.96756 R9 2.82013 0.00004 0.00000 -0.00071 -0.00072 2.81941 R10 2.03945 0.00004 0.00000 -0.00017 -0.00017 2.03928 R11 2.95713 0.00059 0.00000 0.00222 0.00223 2.95936 R12 2.04557 0.00003 0.00000 -0.00045 -0.00045 2.04512 R13 2.04694 -0.00041 0.00000 0.00014 0.00014 2.04708 R14 2.49128 0.00017 0.00000 0.00007 0.00006 2.49134 R15 2.80432 -0.00002 0.00000 -0.00003 -0.00003 2.80429 R16 2.80434 -0.00007 0.00000 -0.00028 -0.00027 2.80407 R17 2.04596 0.00000 0.00000 -0.00020 -0.00020 2.04576 R18 2.04509 0.00001 0.00000 -0.00001 -0.00001 2.04508 R19 2.90194 0.00073 0.00000 0.00095 0.00093 2.90286 R20 2.04323 0.00003 0.00000 -0.00006 -0.00006 2.04317 R21 2.04800 -0.00068 0.00000 0.00003 0.00003 2.04803 R22 2.64123 -0.00003 0.00000 0.00021 0.00022 2.64145 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64195 0.00002 0.00000 -0.00009 -0.00009 2.64186 R25 2.24586 -0.00002 0.00000 0.00002 0.00002 2.24588 A1 1.87553 0.00030 0.00000 -0.00225 -0.00269 1.87284 A2 1.94349 -0.00016 0.00000 -0.00794 -0.00784 1.93565 A3 1.89694 0.00037 0.00000 0.00971 0.00984 1.90678 A4 1.93828 -0.00042 0.00000 -0.00281 -0.00274 1.93554 A5 1.91969 0.00002 0.00000 0.00223 0.00235 1.92204 A6 1.88967 -0.00008 0.00000 0.00141 0.00137 1.89103 A7 1.78874 0.00021 0.00000 -0.00811 -0.00819 1.78055 A8 1.99103 -0.00016 0.00000 0.00149 0.00161 1.99264 A9 1.77913 0.00103 0.00000 0.00470 0.00459 1.78372 A10 1.95334 0.00024 0.00000 0.00235 0.00234 1.95568 A11 1.96586 -0.00097 0.00000 -0.00005 0.00003 1.96589 A12 1.97166 -0.00027 0.00000 -0.00082 -0.00084 1.97082 A13 1.81753 0.00038 0.00000 0.01126 0.01115 1.82868 A14 1.93278 0.00004 0.00000 0.00161 0.00171 1.93448 A15 1.94728 0.00025 0.00000 -0.01405 -0.01414 1.93314 A16 2.00731 -0.00005 0.00000 -0.00118 -0.00121 2.00610 A17 1.79636 -0.00079 0.00000 -0.00145 -0.00133 1.79503 A18 1.95497 0.00014 0.00000 0.00339 0.00336 1.95833 A19 1.94503 0.00001 0.00000 -0.00164 -0.00214 1.94289 A20 1.90675 0.00014 0.00000 0.00563 0.00572 1.91247 A21 1.94115 -0.00043 0.00000 -0.00532 -0.00526 1.93589 A22 1.87360 0.00044 0.00000 0.01268 0.01281 1.88641 A23 1.91532 0.00007 0.00000 -0.01115 -0.01106 1.90426 A24 1.87956 -0.00021 0.00000 0.00065 0.00064 1.88020 A25 2.05410 -0.00008 0.00000 -0.00227 -0.00235 2.05175 A26 2.28772 0.00043 0.00000 0.00120 0.00124 2.28897 A27 1.90495 -0.00006 0.00000 -0.00023 -0.00021 1.90474 A28 1.99450 0.00040 0.00000 0.00229 0.00219 1.99670 A29 2.36616 -0.00029 0.00000 -0.00064 -0.00061 2.36555 A30 1.90957 0.00003 0.00000 0.00026 0.00025 1.90981 A31 1.85802 0.00003 0.00000 0.00141 0.00142 1.85944 A32 1.98366 -0.00032 0.00000 0.00074 0.00080 1.98447 A33 1.86920 0.00052 0.00000 -0.00359 -0.00373 1.86547 A34 1.88133 0.00011 0.00000 0.00125 0.00123 1.88256 A35 1.90432 0.00013 0.00000 -0.00060 -0.00052 1.90381 A36 1.96350 -0.00043 0.00000 0.00080 0.00080 1.96429 A37 1.89747 0.00008 0.00000 -0.00025 -0.00028 1.89719 A38 1.99415 -0.00025 0.00000 0.00012 0.00015 1.99430 A39 1.83877 0.00027 0.00000 -0.00067 -0.00068 1.83809 A40 1.97390 0.00002 0.00000 0.00052 0.00057 1.97447 A41 1.87883 0.00003 0.00000 0.00126 0.00122 1.88005 A42 1.87225 -0.00012 0.00000 -0.00099 -0.00099 1.87126 A43 1.83874 -0.00002 0.00000 -0.00014 -0.00014 1.83861 A44 2.30040 0.00003 0.00000 0.00019 0.00019 2.30059 A45 2.14399 -0.00001 0.00000 -0.00006 -0.00006 2.14393 A46 1.84115 -0.00001 0.00000 0.00008 0.00007 1.84122 A47 2.29814 0.00004 0.00000 -0.00004 -0.00004 2.29811 A48 2.14381 -0.00003 0.00000 -0.00003 -0.00003 2.14379 A49 1.93000 0.00006 0.00000 0.00000 0.00000 1.93000 D1 -1.07051 0.00038 0.00000 -0.03462 -0.03461 -1.10512 D2 3.09769 0.00003 0.00000 -0.03294 -0.03294 3.06475 D3 0.96674 -0.00024 0.00000 -0.03583 -0.03582 0.93092 D4 1.05576 -0.00005 0.00000 -0.04444 -0.04445 1.01131 D5 -1.05922 -0.00040 0.00000 -0.04276 -0.04278 -1.10200 D6 3.09302 -0.00066 0.00000 -0.04565 -0.04567 3.04736 D7 3.13586 -0.00001 0.00000 -0.04133 -0.04130 3.09456 D8 1.02088 -0.00036 0.00000 -0.03965 -0.03963 0.98125 D9 -1.11007 -0.00063 0.00000 -0.04254 -0.04251 -1.15258 D10 0.17049 -0.00012 0.00000 0.05260 0.05258 0.22307 D11 2.23793 0.00051 0.00000 0.07085 0.07081 2.30874 D12 -1.97283 0.00008 0.00000 0.07198 0.07200 -1.90083 D13 -1.95904 0.00014 0.00000 0.06558 0.06560 -1.89344 D14 0.10840 0.00077 0.00000 0.08383 0.08383 0.19224 D15 2.18083 0.00034 0.00000 0.08496 0.08502 2.26585 D16 2.23263 0.00050 0.00000 0.06417 0.06412 2.29675 D17 -1.98311 0.00114 0.00000 0.08242 0.08236 -1.90076 D18 0.08932 0.00071 0.00000 0.08354 0.08354 0.17286 D19 1.01462 -0.00039 0.00000 -0.00285 -0.00300 1.01163 D20 -1.80561 -0.00163 0.00000 0.00288 0.00278 -1.80284 D21 -3.12789 -0.00033 0.00000 -0.00487 -0.00493 -3.13282 D22 0.33505 -0.00156 0.00000 0.00085 0.00084 0.33590 D23 -0.88388 -0.00132 0.00000 -0.00404 -0.00405 -0.88793 D24 2.57906 -0.00256 0.00000 0.00168 0.00172 2.58079 D25 -1.44981 0.00200 0.00000 -0.00128 -0.00114 -1.45095 D26 2.61035 0.00210 0.00000 -0.00186 -0.00178 2.60857 D27 0.55993 0.00221 0.00000 -0.00028 -0.00020 0.55973 D28 0.45475 0.00242 0.00000 -0.00816 -0.00814 0.44661 D29 -1.76828 0.00251 0.00000 -0.00874 -0.00878 -1.77706 D30 2.46449 0.00263 0.00000 -0.00716 -0.00721 2.45729 D31 2.68918 0.00168 0.00000 -0.00566 -0.00559 2.68358 D32 0.46615 0.00177 0.00000 -0.00623 -0.00623 0.45992 D33 -1.58426 0.00188 0.00000 -0.00466 -0.00466 -1.58892 D34 0.86334 -0.00048 0.00000 -0.04188 -0.04191 0.82143 D35 -1.22386 -0.00093 0.00000 -0.05579 -0.05581 -1.27968 D36 3.02138 -0.00097 0.00000 -0.05773 -0.05777 2.96361 D37 3.03042 -0.00028 0.00000 -0.03532 -0.03532 2.99510 D38 0.94322 -0.00072 0.00000 -0.04923 -0.04922 0.89400 D39 -1.09473 -0.00076 0.00000 -0.05118 -0.05118 -1.14590 D40 -1.06245 0.00013 0.00000 -0.04017 -0.04014 -1.10259 D41 3.13354 -0.00032 0.00000 -0.05408 -0.05404 3.07950 D42 1.09560 -0.00035 0.00000 -0.05603 -0.05600 1.03960 D43 -1.06838 0.00053 0.00000 0.00528 0.00544 -1.06294 D44 1.87745 0.00169 0.00000 0.01963 0.01974 1.89719 D45 3.09660 0.00024 0.00000 -0.00392 -0.00385 3.09275 D46 -0.24075 0.00140 0.00000 0.01042 0.01045 -0.23030 D47 0.96558 0.00064 0.00000 -0.00644 -0.00640 0.95918 D48 -2.37177 0.00180 0.00000 0.00790 0.00789 -2.36387 D49 2.66918 0.00140 0.00000 -0.00050 -0.00060 2.66858 D50 -1.54570 0.00137 0.00000 0.00240 0.00233 -1.54337 D51 0.63385 0.00098 0.00000 0.00124 0.00111 0.63496 D52 0.72992 0.00127 0.00000 -0.00707 -0.00707 0.72286 D53 2.79824 0.00124 0.00000 -0.00417 -0.00414 2.79409 D54 -1.30540 0.00085 0.00000 -0.00533 -0.00536 -1.31077 D55 -1.43603 0.00175 0.00000 -0.00658 -0.00659 -1.44262 D56 0.63228 0.00173 0.00000 -0.00368 -0.00367 0.62862 D57 2.81183 0.00134 0.00000 -0.00483 -0.00488 2.80695 D58 0.10197 -0.00036 0.00000 0.01070 0.01071 0.11268 D59 -2.89474 -0.00117 0.00000 0.00025 0.00028 -2.89446 D60 2.98878 0.00071 0.00000 0.00651 0.00650 2.99528 D61 -0.00794 -0.00010 0.00000 -0.00393 -0.00393 -0.01186 D62 2.86180 0.00117 0.00000 -0.00263 -0.00269 2.85911 D63 -0.26649 0.00104 0.00000 -0.00312 -0.00316 -0.26966 D64 0.02076 0.00002 0.00000 0.00305 0.00305 0.02381 D65 -3.10753 -0.00010 0.00000 0.00256 0.00258 -3.10495 D66 -2.96029 -0.00101 0.00000 -0.01066 -0.01061 -2.97090 D67 0.16990 -0.00104 0.00000 -0.01066 -0.01062 0.15927 D68 -0.00782 0.00015 0.00000 0.00337 0.00335 -0.00447 D69 3.12237 0.00012 0.00000 0.00336 0.00334 3.12571 D70 0.55857 -0.00188 0.00000 0.01170 0.01165 0.57022 D71 2.79308 -0.00213 0.00000 0.01205 0.01205 2.80513 D72 -1.42502 -0.00225 0.00000 0.01196 0.01196 -1.41306 D73 -1.44594 -0.00225 0.00000 0.01223 0.01219 -1.43375 D74 0.78857 -0.00250 0.00000 0.01258 0.01259 0.80117 D75 2.85366 -0.00262 0.00000 0.01249 0.01251 2.86616 D76 2.75028 -0.00220 0.00000 0.01056 0.01049 2.76077 D77 -1.29839 -0.00245 0.00000 0.01091 0.01089 -1.28750 D78 0.76669 -0.00257 0.00000 0.01082 0.01081 0.77750 D79 0.02145 -0.00013 0.00000 -0.00136 -0.00134 0.02011 D80 -3.11002 -0.00011 0.00000 -0.00136 -0.00133 -3.11135 D81 -0.02595 0.00007 0.00000 -0.00085 -0.00087 -0.02681 D82 3.10382 0.00018 0.00000 -0.00041 -0.00044 3.10338 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.117879 0.001800 NO RMS Displacement 0.023127 0.001200 NO Predicted change in Energy=-1.693256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034143 -0.164902 0.141565 2 6 0 0.050120 0.058071 1.685666 3 6 0 2.490558 0.074953 0.701441 4 6 0 1.414147 0.042681 -0.441517 5 1 0 -0.403257 -1.156081 -0.085747 6 1 0 -0.715765 0.559348 -0.287117 7 1 0 1.656960 -0.774125 -1.108672 8 1 0 1.473746 0.962388 -1.010778 9 6 0 0.961624 -1.049554 2.111105 10 6 0 2.161632 -1.094882 1.567043 11 1 0 3.488016 0.070132 0.289615 12 1 0 -0.902378 0.015492 2.190813 13 6 0 2.250295 1.292939 1.656020 14 1 0 2.654088 1.012816 2.620614 15 1 0 2.748447 2.199597 1.338225 16 6 0 0.729375 1.469129 1.780306 17 1 0 0.438046 2.045227 2.647621 18 1 0 0.387513 2.010604 0.905950 19 6 0 2.776972 -2.417520 1.838690 20 6 0 0.678759 -2.346792 2.773914 21 8 0 1.828873 -3.119611 2.588358 22 8 0 3.825114 -2.882678 1.527172 23 8 0 -0.280860 -2.747478 3.349271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562390 0.000000 3 C 2.597135 2.631487 0.000000 4 C 1.574998 2.526996 1.570368 0.000000 5 H 1.081828 2.194907 3.241801 2.206028 0.000000 6 H 1.083012 2.174794 3.390044 2.197114 1.755252 7 H 2.189538 3.329086 2.166178 1.082233 2.331686 8 H 2.207354 3.180458 2.180170 1.083269 2.977707 9 C 2.377656 1.496219 2.364172 2.813117 2.588514 10 C 2.778179 2.408704 1.491969 2.426334 3.051904 11 H 3.533096 3.710557 1.079141 2.199145 4.097133 12 H 2.232888 1.078999 3.705912 3.506592 2.608530 13 C 3.104438 2.523202 1.566026 2.581075 4.009088 14 H 3.841783 2.926827 2.142325 3.443147 4.623404 15 H 3.842611 3.462343 2.232961 3.098407 4.818870 16 C 2.436902 1.568895 2.491876 2.727666 3.414196 17 H 3.374603 2.241569 3.447086 3.808639 4.292722 18 H 2.344122 2.129361 2.865549 2.596607 3.411257 19 C 3.982071 3.686148 2.754594 3.620666 3.925371 20 C 3.492583 2.713455 3.666417 4.073005 3.281190 21 O 4.264731 3.751864 3.768757 4.399117 3.998586 22 O 4.919357 4.787870 3.348201 4.271559 4.843734 23 O 4.125524 3.278450 4.760030 5.002810 3.787727 6 7 8 9 10 6 H 0.000000 7 H 2.843049 0.000000 8 H 2.340959 1.748894 0.000000 9 C 3.339711 3.305498 3.749177 0.000000 10 C 3.801816 2.741720 3.369081 1.318361 0.000000 11 H 4.271268 2.453720 2.558208 3.309709 2.179076 12 H 2.543765 4.249742 4.097898 2.148297 3.318159 13 C 3.620974 3.502617 2.797160 2.712019 2.391122 14 H 4.473974 4.253822 3.818738 2.716138 2.407263 15 H 4.163282 4.002708 2.945057 3.787752 3.354147 16 C 2.681486 3.773433 2.932750 2.550908 2.944655 17 H 3.485943 4.852240 3.953365 3.184282 3.741481 18 H 2.178710 3.664003 2.439776 3.338648 3.637112 19 C 5.057669 3.555576 4.608866 2.289329 1.483849 20 C 4.445251 4.301701 5.089850 1.483966 2.285329 21 O 5.317733 4.381654 5.453679 2.294565 2.292017 22 O 5.979864 4.011802 5.172490 3.449767 2.442330 23 O 4.934325 5.246192 5.987636 2.441264 3.445748 11 12 13 14 15 11 H 0.000000 12 H 4.784673 0.000000 13 C 2.212300 3.443432 0.000000 14 H 2.649084 3.718580 1.082571 0.000000 15 H 2.486195 4.338865 1.082210 1.749822 0.000000 16 C 3.433577 2.223555 1.536128 2.149154 2.192184 17 H 4.331687 2.474921 2.198512 2.444881 2.660132 18 H 3.709235 2.700956 2.132512 3.012145 2.407611 19 C 3.015565 4.425060 3.752101 3.520471 4.644250 20 C 4.461523 2.901790 4.119108 3.900307 5.197544 21 O 4.267486 4.176918 4.529619 4.214140 5.540978 22 O 3.219358 5.584710 4.464575 4.212100 5.198503 23 O 5.612918 3.059790 5.059527 4.825420 6.139590 16 17 18 19 20 16 C 0.000000 17 H 1.081201 0.000000 18 H 1.083772 1.742748 0.000000 19 C 4.393416 5.103044 5.117402 0.000000 20 C 3.943485 4.400423 4.749844 2.298292 0.000000 21 O 4.787315 5.349155 5.588124 1.397793 1.398014 22 O 5.346579 6.083739 6.012256 1.188283 3.426527 23 O 4.611074 4.896852 5.390352 3.426523 1.188467 21 22 23 21 O 0.000000 22 O 2.273155 0.000000 23 O 2.273421 4.494146 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 -1.533114 0.773090 1.383646 2 6 0 -1.112716 1.290938 -0.029210 3 6 0 -1.068407 -1.340069 -0.052918 4 6 0 -1.684515 -0.791398 1.283280 5 1 0 -0.796259 1.042491 2.128507 6 1 0 -2.478741 1.221899 1.661630 7 1 0 -1.165687 -1.259665 2.109580 8 1 0 -2.726107 -1.083585 1.339700 9 6 0 0.219222 0.635843 -0.217519 10 6 0 0.265766 -0.680254 -0.155867 11 1 0 -1.043480 -2.418917 -0.049573 12 1 0 -1.050077 2.365428 -0.105289 13 6 0 -1.835606 -0.769672 -1.293277 14 1 0 -1.130761 -0.762304 -2.114921 15 1 0 -2.686634 -1.368089 -1.591317 16 6 0 -2.223485 0.676836 -0.951437 17 1 0 -2.455633 1.271770 -1.823880 18 1 0 -3.117196 0.642810 -0.339322 19 6 0 1.677070 -1.118361 -0.021354 20 6 0 1.597068 1.176746 -0.112067 21 8 0 2.430992 0.058675 -0.017570 22 8 0 2.165591 -2.196821 0.080077 23 8 0 2.008776 2.291391 -0.089353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870143 0.8022097 0.6130300 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2671892742 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699252303 A.U. after 12 cycles Convg = 0.7773D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002816579 0.001020605 -0.001840135 2 6 0.000724576 0.000719129 0.000683548 3 6 0.002207137 0.000828594 0.002389934 4 6 -0.000645907 -0.000804204 -0.000669360 5 1 0.000410328 -0.000065709 0.000057256 6 1 -0.000202720 -0.000737330 -0.000532121 7 1 0.000031269 0.000841117 -0.001057782 8 1 -0.000658237 -0.000037252 0.000583147 9 6 -0.001815632 -0.002476470 -0.002749328 10 6 -0.005094227 -0.002002692 -0.004766681 11 1 0.000564499 -0.002494607 0.001304114 12 1 -0.001749366 0.000520865 -0.003257310 13 6 0.001243903 -0.002580864 0.001669524 14 1 0.002576082 0.004597992 0.000261730 15 1 -0.002465236 -0.000438098 -0.005137040 16 6 -0.001077562 0.000186422 -0.001328398 17 1 0.002300491 -0.004651466 0.003897487 18 1 -0.001891893 0.004348228 0.004197681 19 6 0.002143873 0.001689965 0.003094736 20 6 0.000681633 0.001678080 0.003531097 21 8 0.000245747 0.000231563 0.000463294 22 8 -0.000200641 -0.000187305 -0.000388866 23 8 -0.000144696 -0.000186563 -0.000406527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137040 RMS 0.002127783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002667253 RMS 0.000990645 Search for a saddle point. Step number 109 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109 Eigenvalues --- 0.00452 0.00545 0.00665 0.01511 0.01519 Eigenvalues --- 0.02064 0.02251 0.02510 0.03156 0.03301 Eigenvalues --- 0.04554 0.04678 0.04755 0.04876 0.04954 Eigenvalues --- 0.04993 0.05242 0.05834 0.05887 0.06956 Eigenvalues --- 0.07768 0.07778 0.08282 0.08303 0.09020 Eigenvalues --- 0.09224 0.09405 0.09851 0.10992 0.11293 Eigenvalues --- 0.11686 0.13060 0.14410 0.15170 0.21438 Eigenvalues --- 0.22111 0.23099 0.23440 0.24045 0.25127 Eigenvalues --- 0.25595 0.26315 0.27513 0.27779 0.28828 Eigenvalues --- 0.29910 0.33784 0.35197 0.36219 0.36818 Eigenvalues --- 0.36990 0.37128 0.37394 0.37649 0.37806 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59519 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00509 -0.00345 0.00020 0.00087 0.00315 R6 R7 R8 R9 R10 1 -0.00070 0.00135 0.00227 -0.00234 -0.00065 R11 R12 R13 R14 R15 1 0.00889 -0.00141 0.00053 0.00059 -0.00003 R16 R17 R18 R19 R20 1 -0.00087 -0.00068 -0.00022 -0.00150 -0.00031 R21 R22 R23 R24 R25 1 0.00020 0.00063 0.00001 -0.00044 0.00011 A1 A2 A3 A4 A5 1 -0.01384 -0.02245 0.03197 -0.00704 0.00708 A6 A7 A8 A9 A10 1 0.00497 -0.03225 0.00922 0.00912 0.00567 A11 A12 A13 A14 A15 1 0.00692 -0.00088 0.03089 0.00422 -0.04232 A16 A17 A18 A19 A20 1 -0.00119 -0.00447 0.01119 -0.00772 0.01785 A21 A22 A23 A24 A25 1 -0.01598 0.03903 -0.03417 0.00266 -0.00612 A26 A27 A28 A29 A30 1 -0.00214 -0.00107 0.00350 -0.00101 0.00082 A31 A32 A33 A34 A35 1 0.00220 0.00764 -0.01760 0.00354 -0.00272 A36 A37 A38 A39 A40 1 0.00645 -0.00505 0.00531 -0.00451 0.00737 A41 A42 A43 A44 A45 1 -0.00005 -0.00417 -0.00032 0.00052 -0.00021 A46 A47 A48 A49 D1 1 0.00058 -0.00052 -0.00006 -0.00020 -0.11803 D2 D3 D4 D5 D6 1 -0.10866 -0.11864 -0.14885 -0.13948 -0.14946 D7 D8 D9 D10 D11 1 -0.13624 -0.12687 -0.13685 0.17504 0.23035 D12 D13 D14 D15 D16 1 0.23507 0.21555 0.27086 0.27558 0.20925 D17 D18 D19 D20 D21 1 0.26457 0.26929 -0.00596 0.03381 -0.01193 D22 D23 D24 D25 D26 1 0.02784 -0.00239 0.03738 -0.02487 -0.03467 D27 D28 D29 D30 D31 1 -0.02952 -0.05454 -0.06435 -0.05920 -0.04145 D32 D33 D34 D35 D36 1 -0.05125 -0.04610 -0.13367 -0.17614 -0.18241 D37 D38 D39 D40 D41 1 -0.11278 -0.15525 -0.16152 -0.12621 -0.16868 D42 D43 D44 D45 D46 1 -0.17495 0.01226 0.03918 -0.01432 0.01260 D47 D48 D49 D50 D51 1 -0.02441 0.00251 -0.02961 -0.01936 -0.01905 D52 D53 D54 D55 D56 1 -0.04591 -0.03566 -0.03535 -0.04775 -0.03750 D57 D58 D59 D60 D61 1 -0.03719 0.03868 0.01901 0.00723 -0.01244 D62 D63 D64 D65 D66 1 -0.02708 -0.02741 0.01088 0.01055 -0.01679 D67 D68 D69 D70 D71 1 -0.01765 0.00940 0.00855 0.06565 0.07426 D72 D73 D74 D75 D76 1 0.07344 0.07359 0.08221 0.08139 0.06690 D77 D78 D79 D80 D81 1 0.07551 0.07469 -0.00225 -0.00150 -0.00475 D82 1 -0.00446 RFO step: Lambda0=5.423158743D-03 Lambda=-9.04546178D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.117 Iteration 1 RMS(Cart)= 0.02294482 RMS(Int)= 0.00048379 Iteration 2 RMS(Cart)= 0.00054782 RMS(Int)= 0.00007536 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95249 0.00195 0.00000 0.00156 0.00159 2.95408 R2 2.97632 -0.00095 0.00000 -0.00269 -0.00265 2.97367 R3 2.04436 -0.00009 0.00000 0.00007 0.00007 2.04443 R4 2.04660 -0.00015 0.00000 0.00023 0.00023 2.04683 R5 2.82744 0.00012 0.00000 0.00006 0.00006 2.82750 R6 2.03901 0.00000 0.00000 -0.00014 -0.00014 2.03887 R7 2.96478 0.00037 0.00000 -0.00047 -0.00050 2.96429 R8 2.96756 0.00136 0.00000 -0.00041 -0.00041 2.96716 R9 2.81941 0.00003 0.00000 -0.00081 -0.00082 2.81859 R10 2.03928 0.00004 0.00000 -0.00013 -0.00013 2.03915 R11 2.95936 0.00051 0.00000 0.00159 0.00159 2.96095 R12 2.04512 0.00002 0.00000 -0.00046 -0.00046 2.04466 R13 2.04708 -0.00037 0.00000 0.00016 0.00016 2.04724 R14 2.49134 0.00015 0.00000 -0.00011 -0.00013 2.49121 R15 2.80429 -0.00002 0.00000 -0.00006 -0.00007 2.80422 R16 2.80407 -0.00007 0.00000 -0.00028 -0.00028 2.80379 R17 2.04576 0.00000 0.00000 -0.00017 -0.00017 2.04559 R18 2.04508 0.00001 0.00000 0.00005 0.00005 2.04513 R19 2.90286 0.00069 0.00000 0.00182 0.00180 2.90466 R20 2.04317 0.00003 0.00000 -0.00003 -0.00003 2.04314 R21 2.04803 -0.00062 0.00000 0.00006 0.00006 2.04809 R22 2.64145 -0.00003 0.00000 0.00025 0.00025 2.64170 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64186 0.00002 0.00000 -0.00003 -0.00003 2.64183 R25 2.24588 -0.00002 0.00000 0.00001 0.00001 2.24589 A1 1.87284 0.00031 0.00000 -0.00243 -0.00285 1.86999 A2 1.93565 -0.00013 0.00000 -0.00809 -0.00801 1.92765 A3 1.90678 0.00030 0.00000 0.00980 0.00994 1.91672 A4 1.93554 -0.00038 0.00000 -0.00274 -0.00266 1.93288 A5 1.92204 0.00000 0.00000 0.00248 0.00259 1.92463 A6 1.89103 -0.00008 0.00000 0.00120 0.00116 1.89220 A7 1.78055 0.00026 0.00000 -0.00708 -0.00716 1.77339 A8 1.99264 -0.00017 0.00000 0.00086 0.00099 1.99363 A9 1.78372 0.00095 0.00000 0.00549 0.00537 1.78909 A10 1.95568 0.00021 0.00000 0.00267 0.00266 1.95834 A11 1.96589 -0.00091 0.00000 -0.00102 -0.00094 1.96496 A12 1.97082 -0.00026 0.00000 -0.00124 -0.00126 1.96957 A13 1.82868 0.00032 0.00000 0.01223 0.01212 1.84080 A14 1.93448 0.00004 0.00000 0.00214 0.00225 1.93673 A15 1.93314 0.00028 0.00000 -0.01518 -0.01528 1.91787 A16 2.00610 -0.00005 0.00000 -0.00194 -0.00199 2.00410 A17 1.79503 -0.00071 0.00000 -0.00088 -0.00074 1.79428 A18 1.95833 0.00011 0.00000 0.00315 0.00312 1.96145 A19 1.94289 0.00002 0.00000 -0.00297 -0.00348 1.93941 A20 1.91247 0.00010 0.00000 0.00600 0.00610 1.91857 A21 1.93589 -0.00037 0.00000 -0.00536 -0.00533 1.93057 A22 1.88641 0.00036 0.00000 0.01351 0.01365 1.90006 A23 1.90426 0.00010 0.00000 -0.01126 -0.01119 1.89307 A24 1.88020 -0.00019 0.00000 0.00066 0.00066 1.88085 A25 2.05175 -0.00006 0.00000 -0.00286 -0.00294 2.04881 A26 2.28897 0.00042 0.00000 0.00278 0.00282 2.29179 A27 1.90474 -0.00005 0.00000 -0.00010 -0.00008 1.90465 A28 1.99670 0.00037 0.00000 0.00273 0.00263 1.99932 A29 2.36555 -0.00027 0.00000 -0.00065 -0.00066 2.36489 A30 1.90981 0.00003 0.00000 0.00026 0.00024 1.91005 A31 1.85944 0.00003 0.00000 0.00217 0.00218 1.86162 A32 1.98447 -0.00033 0.00000 -0.00037 -0.00030 1.98416 A33 1.86547 0.00053 0.00000 -0.00276 -0.00289 1.86258 A34 1.88256 0.00010 0.00000 0.00130 0.00128 1.88385 A35 1.90381 0.00013 0.00000 0.00012 0.00021 1.90402 A36 1.96429 -0.00043 0.00000 -0.00030 -0.00032 1.96398 A37 1.89719 0.00008 0.00000 0.00033 0.00032 1.89750 A38 1.99430 -0.00025 0.00000 -0.00083 -0.00080 1.99350 A39 1.83809 0.00027 0.00000 -0.00008 -0.00010 1.83799 A40 1.97447 -0.00001 0.00000 -0.00050 -0.00046 1.97401 A41 1.88005 0.00005 0.00000 0.00206 0.00202 1.88207 A42 1.87126 -0.00011 0.00000 -0.00078 -0.00078 1.87048 A43 1.83861 -0.00002 0.00000 -0.00020 -0.00019 1.83842 A44 2.30059 0.00003 0.00000 0.00024 0.00024 2.30083 A45 2.14393 -0.00001 0.00000 -0.00004 -0.00004 2.14389 A46 1.84122 -0.00001 0.00000 -0.00004 -0.00005 1.84117 A47 2.29811 0.00003 0.00000 0.00008 0.00008 2.29819 A48 2.14379 -0.00002 0.00000 -0.00003 -0.00002 2.14376 A49 1.93000 0.00005 0.00000 0.00005 0.00005 1.93005 D1 -1.10512 0.00050 0.00000 -0.03359 -0.03359 -1.13871 D2 3.06475 0.00016 0.00000 -0.03266 -0.03266 3.03209 D3 0.93092 -0.00006 0.00000 -0.03526 -0.03526 0.89566 D4 1.01131 0.00015 0.00000 -0.04331 -0.04334 0.96798 D5 -1.10200 -0.00019 0.00000 -0.04238 -0.04241 -1.14440 D6 3.04736 -0.00041 0.00000 -0.04499 -0.04501 3.00235 D7 3.09456 0.00016 0.00000 -0.04059 -0.04057 3.05399 D8 0.98125 -0.00018 0.00000 -0.03966 -0.03964 0.94161 D9 -1.15258 -0.00041 0.00000 -0.04227 -0.04224 -1.19482 D10 0.22307 -0.00035 0.00000 0.05182 0.05179 0.27485 D11 2.30874 0.00018 0.00000 0.07065 0.07061 2.37935 D12 -1.90083 -0.00022 0.00000 0.07196 0.07197 -1.82885 D13 -1.89344 -0.00015 0.00000 0.06491 0.06493 -1.82851 D14 0.19224 0.00037 0.00000 0.08375 0.08375 0.27599 D15 2.26585 -0.00003 0.00000 0.08505 0.08511 2.35097 D16 2.29675 0.00019 0.00000 0.06355 0.06350 2.36026 D17 -1.90076 0.00072 0.00000 0.08239 0.08233 -1.81843 D18 0.17286 0.00032 0.00000 0.08370 0.08369 0.25655 D19 1.01163 -0.00037 0.00000 -0.00399 -0.00414 1.00749 D20 -1.80284 -0.00164 0.00000 -0.00302 -0.00312 -1.80596 D21 -3.13282 -0.00031 0.00000 -0.00596 -0.00602 -3.13884 D22 0.33590 -0.00157 0.00000 -0.00499 -0.00500 0.33090 D23 -0.88793 -0.00125 0.00000 -0.00625 -0.00627 -0.89420 D24 2.58079 -0.00252 0.00000 -0.00528 -0.00525 2.57554 D25 -1.45095 0.00195 0.00000 0.00335 0.00349 -1.44746 D26 2.60857 0.00208 0.00000 0.00439 0.00447 2.61304 D27 0.55973 0.00217 0.00000 0.00584 0.00592 0.56565 D28 0.44661 0.00239 0.00000 -0.00232 -0.00230 0.44430 D29 -1.77706 0.00253 0.00000 -0.00128 -0.00133 -1.77838 D30 2.45729 0.00262 0.00000 0.00017 0.00013 2.45741 D31 2.68358 0.00168 0.00000 -0.00057 -0.00051 2.68308 D32 0.45992 0.00181 0.00000 0.00047 0.00047 0.46039 D33 -1.58892 0.00190 0.00000 0.00192 0.00192 -1.58700 D34 0.82143 -0.00029 0.00000 -0.04257 -0.04260 0.77882 D35 -1.27968 -0.00066 0.00000 -0.05687 -0.05689 -1.33657 D36 2.96361 -0.00068 0.00000 -0.05903 -0.05907 2.90454 D37 2.99510 -0.00012 0.00000 -0.03582 -0.03580 2.95930 D38 0.89400 -0.00049 0.00000 -0.05011 -0.05010 0.84390 D39 -1.14590 -0.00052 0.00000 -0.05228 -0.05227 -1.19818 D40 -1.10259 0.00025 0.00000 -0.04130 -0.04126 -1.14384 D41 3.07950 -0.00011 0.00000 -0.05559 -0.05555 3.02395 D42 1.03960 -0.00014 0.00000 -0.05776 -0.05772 0.98187 D43 -1.06294 0.00049 0.00000 0.00677 0.00693 -1.05601 D44 1.89719 0.00160 0.00000 0.02577 0.02588 1.92307 D45 3.09275 0.00024 0.00000 -0.00346 -0.00339 3.08936 D46 -0.23030 0.00136 0.00000 0.01553 0.01556 -0.21475 D47 0.95918 0.00063 0.00000 -0.00566 -0.00562 0.95356 D48 -2.36387 0.00174 0.00000 0.01334 0.01333 -2.35054 D49 2.66858 0.00143 0.00000 0.00569 0.00559 2.67417 D50 -1.54337 0.00138 0.00000 0.00853 0.00845 -1.53492 D51 0.63496 0.00100 0.00000 0.00583 0.00569 0.64065 D52 0.72286 0.00131 0.00000 -0.00183 -0.00182 0.72103 D53 2.79409 0.00126 0.00000 0.00101 0.00103 2.79512 D54 -1.31077 0.00088 0.00000 -0.00169 -0.00173 -1.31249 D55 -1.44262 0.00177 0.00000 -0.00063 -0.00064 -1.44326 D56 0.62862 0.00173 0.00000 0.00220 0.00221 0.63083 D57 2.80695 0.00135 0.00000 -0.00050 -0.00055 2.80640 D58 0.11268 -0.00039 0.00000 0.00995 0.00997 0.12266 D59 -2.89446 -0.00117 0.00000 -0.00395 -0.00392 -2.89838 D60 2.99528 0.00070 0.00000 0.00985 0.00984 3.00512 D61 -0.01186 -0.00008 0.00000 -0.00405 -0.00405 -0.01591 D62 2.85911 0.00118 0.00000 0.00150 0.00145 2.86056 D63 -0.26966 0.00106 0.00000 0.00080 0.00075 -0.26890 D64 0.02381 0.00000 0.00000 0.00287 0.00287 0.02669 D65 -3.10495 -0.00011 0.00000 0.00216 0.00218 -3.10277 D66 -2.97090 -0.00097 0.00000 -0.01479 -0.01473 -2.98563 D67 0.15927 -0.00099 0.00000 -0.01459 -0.01455 0.14473 D68 -0.00447 0.00013 0.00000 0.00374 0.00372 -0.00074 D69 3.12571 0.00011 0.00000 0.00393 0.00391 3.12961 D70 0.57022 -0.00191 0.00000 0.00578 0.00573 0.57594 D71 2.80513 -0.00218 0.00000 0.00456 0.00456 2.80969 D72 -1.41306 -0.00229 0.00000 0.00465 0.00465 -1.40840 D73 -1.43375 -0.00229 0.00000 0.00463 0.00459 -1.42916 D74 0.80117 -0.00256 0.00000 0.00341 0.00342 0.80459 D75 2.86616 -0.00267 0.00000 0.00350 0.00351 2.86967 D76 2.76077 -0.00223 0.00000 0.00310 0.00304 2.76381 D77 -1.28750 -0.00250 0.00000 0.00188 0.00187 -1.28563 D78 0.77750 -0.00261 0.00000 0.00198 0.00196 0.77946 D79 0.02011 -0.00013 0.00000 -0.00185 -0.00183 0.01828 D80 -3.11135 -0.00010 0.00000 -0.00203 -0.00200 -3.11335 D81 -0.02681 0.00008 0.00000 -0.00043 -0.00044 -0.02725 D82 3.10338 0.00018 0.00000 0.00020 0.00018 3.10355 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.126434 0.001800 NO RMS Displacement 0.022949 0.001200 NO Predicted change in Energy=-2.142789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029941 -0.180523 0.139765 2 6 0 0.049817 0.059033 1.682471 3 6 0 2.490097 0.065997 0.697233 4 6 0 1.410707 0.066543 -0.443070 5 1 0 -0.360176 -1.189282 -0.069468 6 1 0 -0.737402 0.509869 -0.303001 7 1 0 1.656870 -0.707219 -1.158187 8 1 0 1.455785 1.018767 -0.957748 9 6 0 0.957733 -1.049702 2.112769 10 6 0 2.154433 -1.101812 1.562232 11 1 0 3.487241 0.052720 0.285010 12 1 0 -0.903820 0.023743 2.185872 13 6 0 2.255914 1.285040 1.653354 14 1 0 2.655492 1.003281 2.619124 15 1 0 2.758364 2.189426 1.335758 16 6 0 0.734370 1.467533 1.772597 17 1 0 0.443152 2.047698 2.637214 18 1 0 0.395079 2.007204 0.896090 19 6 0 2.770268 -2.422038 1.843513 20 6 0 0.675292 -2.341856 2.785536 21 8 0 1.823796 -3.117439 2.601673 22 8 0 3.817545 -2.890153 1.533513 23 8 0 -0.282733 -2.737076 3.367307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563230 0.000000 3 C 2.592708 2.631675 0.000000 4 C 1.573596 2.523886 1.570151 0.000000 5 H 1.081863 2.189902 3.207431 2.202885 0.000000 6 H 1.083136 2.182902 3.407967 2.197846 1.756118 7 H 2.192582 3.352476 2.175940 1.081987 2.342256 8 H 2.202319 3.141431 2.171759 1.083354 2.993699 9 C 2.371438 1.496249 2.365728 2.825509 2.553140 10 C 2.764719 2.406538 1.491533 2.437091 2.998892 11 H 3.527898 3.710636 1.079073 2.200519 4.058428 12 H 2.234266 1.078926 3.706279 3.502885 2.617926 13 C 3.108691 2.524046 1.566868 2.567899 3.991781 14 H 3.841896 2.925486 2.144650 3.435695 4.596750 15 H 3.849896 3.463382 2.233525 3.080104 4.807870 16 C 2.442621 1.568632 2.490641 2.707283 3.413194 17 H 3.380242 2.240767 3.446832 3.788045 4.295288 18 H 2.353470 2.129078 2.863029 2.567297 3.423483 19 C 3.970934 3.685445 2.753683 3.642788 3.870254 20 C 3.488384 2.715187 3.667736 4.094523 3.248333 21 O 4.257089 3.752587 3.768967 4.424799 3.952533 22 O 4.907930 4.787031 3.346685 4.294392 4.787051 23 O 4.125154 3.281385 4.761838 5.024639 3.770025 6 7 8 9 10 6 H 0.000000 7 H 2.818720 0.000000 8 H 2.344725 1.749182 0.000000 9 C 3.337917 3.362327 3.735599 0.000000 10 C 3.799909 2.793555 3.366788 1.318293 0.000000 11 H 4.289796 2.451649 2.569924 3.309751 2.177296 12 H 2.541358 4.274829 4.054646 2.150118 3.317937 13 C 3.658983 3.497530 2.743896 2.710601 2.390745 14 H 4.504886 4.265107 3.772738 2.711738 2.408215 15 H 4.210323 3.977890 2.885711 3.786551 3.353844 16 C 2.718701 3.764312 2.859477 2.549918 2.943189 17 H 3.521859 4.844352 3.874000 3.183351 3.742122 18 H 2.227633 3.630463 2.353470 3.337899 3.633875 19 C 5.050480 3.631868 4.627534 2.289342 1.483702 20 C 4.434761 4.380466 5.090691 1.483931 2.285179 21 O 5.306056 4.469180 5.469288 2.294478 2.291837 22 O 5.973313 4.083989 5.202302 3.449829 2.442321 23 O 4.921436 5.325643 5.986226 2.441281 3.445600 11 12 13 14 15 11 H 0.000000 12 H 4.784928 0.000000 13 C 2.215207 3.443598 0.000000 14 H 2.653952 3.716976 1.082480 0.000000 15 H 2.490150 4.338717 1.082237 1.750586 0.000000 16 C 3.434080 2.222384 1.537082 2.150081 2.192831 17 H 4.333506 2.472739 2.199030 2.446545 2.659714 18 H 3.708759 2.699036 2.134872 3.014328 2.410732 19 C 3.011215 4.426961 3.747419 3.513910 4.639350 20 C 4.460234 2.906760 4.115165 3.890865 5.193609 21 O 4.264257 4.180886 4.524142 4.203851 5.535231 22 O 3.213778 5.586381 4.459293 4.205681 5.192601 23 O 5.612150 3.066539 5.055669 4.814896 6.135625 16 17 18 19 20 16 C 0.000000 17 H 1.081186 0.000000 18 H 1.083802 1.742258 0.000000 19 C 4.390749 5.101370 5.114423 0.000000 20 C 3.942205 4.398190 4.750038 2.298426 0.000000 21 O 4.784996 5.346596 5.586790 1.397927 1.397997 22 O 5.343459 6.081699 6.008635 1.188285 3.426652 23 O 4.610459 4.894283 5.392081 3.426662 1.188473 21 22 23 21 O 0.000000 22 O 2.273249 0.000000 23 O 2.273397 4.494275 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 -1.520762 0.771458 1.388056 2 6 0 -1.107516 1.294765 -0.025828 3 6 0 -1.071572 -1.336524 -0.053047 4 6 0 -1.718616 -0.784948 1.266981 5 1 0 -0.755306 1.004973 2.116050 6 1 0 -2.444360 1.244117 1.699091 7 1 0 -1.263454 -1.281497 2.113717 8 1 0 -2.772392 -1.036345 1.263631 9 6 0 0.223232 0.636923 -0.213227 10 6 0 0.263973 -0.679042 -0.146364 11 1 0 -1.046218 -2.415292 -0.049129 12 1 0 -1.045099 2.369372 -0.099344 13 6 0 -1.829234 -0.762032 -1.298432 14 1 0 -1.119798 -0.752095 -2.115967 15 1 0 -2.679979 -1.357794 -1.602631 16 6 0 -2.216974 0.684344 -0.951623 17 1 0 -2.446414 1.282501 -1.822558 18 1 0 -3.112169 0.650846 -0.341597 19 6 0 1.673616 -1.123443 -0.016801 20 6 0 1.603558 1.171985 -0.110953 21 8 0 2.432739 0.050410 -0.016484 22 8 0 2.157868 -2.203953 0.083298 23 8 0 2.020263 2.284831 -0.091045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887870 0.8015498 0.6125843 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3319858723 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699455926 A.U. after 12 cycles Convg = 0.9418D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002860658 0.000728784 -0.001845957 2 6 0.000723984 0.000586174 0.000665650 3 6 0.002160441 0.001027339 0.002187108 4 6 -0.000740359 -0.000471430 -0.000588191 5 1 -0.000128230 0.000247953 -0.000488319 6 1 0.000166272 -0.000182200 -0.000142053 7 1 0.000018241 0.000295749 -0.000356828 8 1 -0.000555821 -0.000557962 -0.000249170 9 6 -0.001698248 -0.002390199 -0.002759925 10 6 -0.004603491 -0.001956694 -0.004478750 11 1 0.000554933 -0.002121864 0.001312618 12 1 -0.001691277 0.000227449 -0.003190202 13 6 0.001022707 -0.002739364 0.001828448 14 1 0.002577991 0.004595365 0.000274380 15 1 -0.002418466 -0.000447644 -0.005125758 16 6 -0.001248078 0.000279482 -0.001275371 17 1 0.002264816 -0.004660264 0.003926069 18 1 -0.001854481 0.004378289 0.004230871 19 6 0.002001681 0.001617554 0.002921754 20 6 0.000681567 0.001682088 0.003473523 21 8 0.000238146 0.000228506 0.000441192 22 8 -0.000190317 -0.000181550 -0.000365387 23 8 -0.000142668 -0.000185561 -0.000395702 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125758 RMS 0.002073266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002685178 RMS 0.000992205 Search for a saddle point. Step number 110 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99 100101103104105 106107108109110 Eigenvalues --- 0.00492 0.00562 0.00682 0.01511 0.01519 Eigenvalues --- 0.02066 0.02251 0.02512 0.03156 0.03303 Eigenvalues --- 0.04553 0.04678 0.04756 0.04875 0.04955 Eigenvalues --- 0.04991 0.05240 0.05834 0.05889 0.06957 Eigenvalues --- 0.07766 0.07779 0.08281 0.08302 0.09018 Eigenvalues --- 0.09217 0.09409 0.09855 0.11005 0.11295 Eigenvalues --- 0.11686 0.13047 0.14435 0.15196 0.21451 Eigenvalues --- 0.22109 0.23100 0.23423 0.24035 0.25039 Eigenvalues --- 0.25593 0.26301 0.27493 0.27762 0.28759 Eigenvalues --- 0.29909 0.33779 0.35192 0.36232 0.36819 Eigenvalues --- 0.36990 0.37128 0.37394 0.37649 0.37805 Eigenvalues --- 0.37845 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59488 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00627 -0.01065 0.00025 0.00064 0.00022 R6 R7 R8 R9 R10 1 -0.00046 -0.00220 -0.00111 -0.00248 -0.00045 R11 R12 R13 R14 R15 1 0.00543 -0.00153 0.00046 -0.00045 -0.00023 R16 R17 R18 R19 R20 1 -0.00092 -0.00061 0.00018 0.00719 -0.00008 R21 R22 R23 R24 R25 1 0.00003 0.00087 0.00002 -0.00010 0.00003 A1 A2 A3 A4 A5 1 -0.00968 -0.02756 0.03440 -0.00980 0.00964 A6 A7 A8 A9 A10 1 0.00337 -0.02296 0.00300 0.01946 0.00941 A11 A12 A13 A14 A15 1 -0.00499 -0.00487 0.04079 0.00839 -0.05170 A16 A17 A18 A19 A20 1 -0.00712 -0.00268 0.01037 -0.01304 0.02072 A21 A22 A23 A24 A25 1 -0.01794 0.04684 -0.03726 0.00146 -0.01023 A26 A27 A28 A29 A30 1 0.01018 -0.00018 0.00929 -0.00308 0.00069 A31 A32 A33 A34 A35 1 0.00730 -0.00166 -0.00828 0.00427 0.00044 A36 A37 A38 A39 A40 1 -0.00153 0.00198 -0.00364 0.00002 -0.00286 A41 A42 A43 A44 A45 1 0.00780 -0.00242 -0.00059 0.00072 -0.00013 A46 A47 A48 A49 D1 1 -0.00022 0.00030 -0.00005 0.00014 -0.10973 D2 D3 D4 D5 D6 1 -0.10775 -0.11654 -0.14360 -0.14162 -0.15041 D7 D8 D9 D10 D11 1 -0.13491 -0.13293 -0.14172 0.17040 0.23438 D12 D13 D14 D15 D16 1 0.23808 0.21566 0.27964 0.28334 0.21150 D17 D18 D19 D20 D21 1 0.27549 0.27918 -0.01529 -0.01369 -0.02108 D22 D23 D24 D25 D26 1 -0.01948 -0.02399 -0.02239 0.01840 0.02340 D27 D28 D29 D30 D31 1 0.02831 0.00021 0.00521 0.01013 0.00474 D32 D33 D34 D35 D36 1 0.00974 0.01466 -0.14206 -0.19045 -0.19727 D37 D38 D39 D40 D41 1 -0.11879 -0.16719 -0.17401 -0.13674 -0.18513 D42 D43 D44 D45 D46 1 -0.19195 0.02546 0.08822 -0.01029 0.05247 D47 D48 D49 D50 D51 1 -0.01726 0.04550 0.02333 0.03250 0.02330 D52 D53 D54 D55 D56 1 -0.00140 0.00777 -0.00143 0.00327 0.01244 D57 D58 D59 D60 D61 1 0.00324 0.03181 -0.01416 0.03295 -0.01301 D62 D63 D64 D65 D66 1 0.00610 0.00369 0.00927 0.00685 -0.04917 D67 D68 D69 D70 D71 1 -0.04864 0.01194 0.01247 0.01149 0.00607 D72 D73 D74 D75 D76 1 0.00650 0.00707 0.00165 0.00208 0.00239 D77 D78 D79 D80 D81 1 -0.00302 -0.00260 -0.00584 -0.00632 -0.00146 D82 1 0.00068 RFO step: Lambda0=4.951432978D-03 Lambda=-9.09389862D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.02291622 RMS(Int)= 0.00048110 Iteration 2 RMS(Cart)= 0.00054420 RMS(Int)= 0.00007521 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95408 0.00208 0.00000 -0.00190 -0.00187 2.95221 R2 2.97367 -0.00100 0.00000 0.00286 0.00291 2.97657 R3 2.04443 -0.00010 0.00000 -0.00007 -0.00007 2.04435 R4 2.04683 -0.00017 0.00000 -0.00020 -0.00020 2.04663 R5 2.82750 0.00015 0.00000 -0.00024 -0.00024 2.82726 R6 2.03887 0.00000 0.00000 0.00015 0.00015 2.03903 R7 2.96429 0.00038 0.00000 0.00049 0.00047 2.96475 R8 2.96716 0.00146 0.00000 0.00015 0.00014 2.96730 R9 2.81859 0.00004 0.00000 0.00074 0.00073 2.81931 R10 2.03915 0.00004 0.00000 0.00015 0.00015 2.03930 R11 2.96095 0.00056 0.00000 -0.00185 -0.00185 2.95910 R12 2.04466 0.00003 0.00000 0.00046 0.00046 2.04512 R13 2.04724 -0.00040 0.00000 -0.00014 -0.00014 2.04710 R14 2.49121 0.00016 0.00000 0.00008 0.00006 2.49127 R15 2.80422 -0.00001 0.00000 0.00006 0.00005 2.80427 R16 2.80379 -0.00007 0.00000 0.00027 0.00028 2.80407 R17 2.04559 0.00000 0.00000 0.00019 0.00019 2.04578 R18 2.04513 0.00001 0.00000 -0.00003 -0.00003 2.04510 R19 2.90466 0.00071 0.00000 -0.00172 -0.00174 2.90293 R20 2.04314 0.00003 0.00000 0.00003 0.00003 2.04318 R21 2.04809 -0.00066 0.00000 0.00000 0.00000 2.04809 R22 2.64170 -0.00003 0.00000 -0.00025 -0.00024 2.64146 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64183 0.00002 0.00000 0.00005 0.00005 2.64188 R25 2.24589 -0.00002 0.00000 -0.00001 -0.00001 2.24587 A1 1.86999 0.00033 0.00000 0.00329 0.00286 1.87285 A2 1.92765 -0.00010 0.00000 0.00807 0.00816 1.93581 A3 1.91672 0.00027 0.00000 -0.01038 -0.01024 1.90647 A4 1.93288 -0.00039 0.00000 0.00283 0.00290 1.93578 A5 1.92463 -0.00003 0.00000 -0.00284 -0.00273 1.92189 A6 1.89220 -0.00009 0.00000 -0.00108 -0.00112 1.89108 A7 1.77339 0.00030 0.00000 0.00749 0.00741 1.78080 A8 1.99363 -0.00017 0.00000 -0.00130 -0.00117 1.99245 A9 1.78909 0.00095 0.00000 -0.00533 -0.00544 1.78365 A10 1.95834 0.00020 0.00000 -0.00264 -0.00265 1.95569 A11 1.96496 -0.00095 0.00000 0.00085 0.00094 1.96589 A12 1.96957 -0.00025 0.00000 0.00128 0.00126 1.97083 A13 1.84080 0.00025 0.00000 -0.01177 -0.01188 1.82892 A14 1.93673 0.00003 0.00000 -0.00235 -0.00225 1.93448 A15 1.91787 0.00039 0.00000 0.01515 0.01505 1.93292 A16 2.00410 -0.00003 0.00000 0.00185 0.00180 2.00590 A17 1.79428 -0.00075 0.00000 0.00090 0.00103 1.79531 A18 1.96145 0.00010 0.00000 -0.00317 -0.00320 1.95825 A19 1.93941 0.00005 0.00000 0.00384 0.00333 1.94274 A20 1.91857 0.00006 0.00000 -0.00616 -0.00607 1.91250 A21 1.93057 -0.00037 0.00000 0.00531 0.00535 1.93591 A22 1.90006 0.00031 0.00000 -0.01384 -0.01370 1.88636 A23 1.89307 0.00015 0.00000 0.01110 0.01117 1.90424 A24 1.88085 -0.00020 0.00000 -0.00048 -0.00049 1.88037 A25 2.04881 -0.00004 0.00000 0.00290 0.00283 2.05164 A26 2.29179 0.00040 0.00000 -0.00239 -0.00234 2.28945 A27 1.90465 -0.00006 0.00000 0.00010 0.00012 1.90478 A28 1.99932 0.00037 0.00000 -0.00246 -0.00256 1.99676 A29 2.36489 -0.00029 0.00000 0.00083 0.00084 2.36573 A30 1.91005 0.00003 0.00000 -0.00021 -0.00023 1.90982 A31 1.86162 0.00001 0.00000 -0.00188 -0.00187 1.85975 A32 1.98416 -0.00033 0.00000 -0.00007 0.00000 1.98416 A33 1.86258 0.00057 0.00000 0.00303 0.00290 1.86548 A34 1.88385 0.00010 0.00000 -0.00123 -0.00125 1.88259 A35 1.90402 0.00013 0.00000 0.00005 0.00014 1.90416 A36 1.96398 -0.00044 0.00000 0.00001 -0.00001 1.96397 A37 1.89750 0.00009 0.00000 -0.00019 -0.00020 1.89730 A38 1.99350 -0.00024 0.00000 0.00060 0.00062 1.99411 A39 1.83799 0.00026 0.00000 0.00023 0.00021 1.83820 A40 1.97401 0.00001 0.00000 0.00031 0.00035 1.97436 A41 1.88207 0.00002 0.00000 -0.00197 -0.00201 1.88006 A42 1.87048 -0.00011 0.00000 0.00087 0.00086 1.87135 A43 1.83842 -0.00002 0.00000 0.00016 0.00016 1.83858 A44 2.30083 0.00003 0.00000 -0.00021 -0.00021 2.30062 A45 2.14389 -0.00001 0.00000 0.00005 0.00004 2.14393 A46 1.84117 -0.00001 0.00000 0.00002 0.00001 1.84118 A47 2.29819 0.00003 0.00000 -0.00004 -0.00004 2.29815 A48 2.14376 -0.00003 0.00000 0.00002 0.00002 2.14378 A49 1.93005 0.00005 0.00000 -0.00002 -0.00002 1.93003 D1 -1.13871 0.00069 0.00000 0.03363 0.03363 -1.10508 D2 3.03209 0.00033 0.00000 0.03263 0.03262 3.06472 D3 0.89566 0.00009 0.00000 0.03536 0.03536 0.93102 D4 0.96798 0.00037 0.00000 0.04378 0.04376 1.01174 D5 -1.14440 0.00001 0.00000 0.04277 0.04275 -1.10165 D6 3.00235 -0.00022 0.00000 0.04551 0.04549 3.04784 D7 3.05399 0.00037 0.00000 0.04093 0.04095 3.09494 D8 0.94161 0.00001 0.00000 0.03992 0.03994 0.98156 D9 -1.19482 -0.00022 0.00000 0.04265 0.04268 -1.15214 D10 0.27485 -0.00062 0.00000 -0.05178 -0.05181 0.22305 D11 2.37935 -0.00016 0.00000 -0.07072 -0.07076 2.30859 D12 -1.82885 -0.00060 0.00000 -0.07189 -0.07188 -1.90073 D13 -1.82851 -0.00049 0.00000 -0.06530 -0.06528 -1.89379 D14 0.27599 -0.00003 0.00000 -0.08424 -0.08424 0.19175 D15 2.35097 -0.00047 0.00000 -0.08541 -0.08535 2.26561 D16 2.36026 -0.00011 0.00000 -0.06392 -0.06396 2.29629 D17 -1.81843 0.00035 0.00000 -0.08286 -0.08292 -1.90135 D18 0.25655 -0.00009 0.00000 -0.08403 -0.08404 0.17251 D19 1.00749 -0.00036 0.00000 0.00419 0.00404 1.01153 D20 -1.80596 -0.00163 0.00000 0.00139 0.00130 -1.80466 D21 -3.13884 -0.00028 0.00000 0.00592 0.00586 -3.13298 D22 0.33090 -0.00154 0.00000 0.00312 0.00311 0.33401 D23 -0.89420 -0.00126 0.00000 0.00614 0.00613 -0.88808 D24 2.57554 -0.00253 0.00000 0.00334 0.00338 2.57892 D25 -1.44746 0.00196 0.00000 -0.00334 -0.00320 -1.45066 D26 2.61304 0.00207 0.00000 -0.00406 -0.00398 2.60905 D27 0.56565 0.00216 0.00000 -0.00559 -0.00551 0.56014 D28 0.44430 0.00245 0.00000 0.00282 0.00284 0.44715 D29 -1.77838 0.00255 0.00000 0.00211 0.00206 -1.77632 D30 2.45741 0.00264 0.00000 0.00058 0.00053 2.45795 D31 2.68308 0.00169 0.00000 0.00100 0.00106 2.68414 D32 0.46039 0.00180 0.00000 0.00028 0.00028 0.46067 D33 -1.58700 0.00189 0.00000 -0.00125 -0.00124 -1.58824 D34 0.77882 -0.00008 0.00000 0.04253 0.04249 0.82131 D35 -1.33657 -0.00039 0.00000 0.05689 0.05686 -1.27971 D36 2.90454 -0.00041 0.00000 0.05891 0.05887 2.96341 D37 2.95930 0.00006 0.00000 0.03560 0.03560 2.99490 D38 0.84390 -0.00025 0.00000 0.04996 0.04997 0.89388 D39 -1.19818 -0.00027 0.00000 0.05198 0.05199 -1.14619 D40 -1.14384 0.00049 0.00000 0.04076 0.04079 -1.10305 D41 3.02395 0.00018 0.00000 0.05512 0.05516 3.07911 D42 0.98187 0.00017 0.00000 0.05714 0.05717 1.03905 D43 -1.05601 0.00047 0.00000 -0.00704 -0.00688 -1.06289 D44 1.92307 0.00147 0.00000 -0.02381 -0.02370 1.89937 D45 3.08936 0.00027 0.00000 0.00332 0.00339 3.09275 D46 -0.21475 0.00127 0.00000 -0.01346 -0.01343 -0.22818 D47 0.95356 0.00068 0.00000 0.00559 0.00563 0.95919 D48 -2.35054 0.00168 0.00000 -0.01119 -0.01120 -2.36174 D49 2.67417 0.00138 0.00000 -0.00411 -0.00421 2.66997 D50 -1.53492 0.00132 0.00000 -0.00693 -0.00700 -1.54192 D51 0.64065 0.00096 0.00000 -0.00472 -0.00486 0.63579 D52 0.72103 0.00131 0.00000 0.00288 0.00288 0.72392 D53 2.79512 0.00124 0.00000 0.00007 0.00009 2.79521 D54 -1.31249 0.00088 0.00000 0.00227 0.00223 -1.31026 D55 -1.44326 0.00178 0.00000 0.00181 0.00180 -1.44146 D56 0.63083 0.00172 0.00000 -0.00101 -0.00100 0.62983 D57 2.80640 0.00136 0.00000 0.00120 0.00114 2.80754 D58 0.12266 -0.00045 0.00000 -0.00999 -0.00997 0.11269 D59 -2.89838 -0.00116 0.00000 0.00229 0.00233 -2.89605 D60 3.00512 0.00063 0.00000 -0.00838 -0.00838 2.99674 D61 -0.01591 -0.00007 0.00000 0.00391 0.00391 -0.01200 D62 2.86056 0.00118 0.00000 0.00017 0.00011 2.86067 D63 -0.26890 0.00106 0.00000 0.00077 0.00073 -0.26818 D64 0.02669 0.00000 0.00000 -0.00291 -0.00291 0.02378 D65 -3.10277 -0.00012 0.00000 -0.00231 -0.00229 -3.10506 D66 -2.98563 -0.00087 0.00000 0.01288 0.01293 -2.97270 D67 0.14473 -0.00091 0.00000 0.01281 0.01285 0.15758 D68 -0.00074 0.00012 0.00000 -0.00346 -0.00347 -0.00421 D69 3.12961 0.00008 0.00000 -0.00352 -0.00355 3.12607 D70 0.57594 -0.00196 0.00000 -0.00635 -0.00639 0.56955 D71 2.80969 -0.00221 0.00000 -0.00547 -0.00547 2.80422 D72 -1.40840 -0.00232 0.00000 -0.00552 -0.00551 -1.41392 D73 -1.42916 -0.00232 0.00000 -0.00575 -0.00579 -1.43495 D74 0.80459 -0.00257 0.00000 -0.00488 -0.00487 0.79972 D75 2.86967 -0.00269 0.00000 -0.00492 -0.00491 2.86476 D76 2.76381 -0.00226 0.00000 -0.00425 -0.00431 2.75950 D77 -1.28563 -0.00251 0.00000 -0.00337 -0.00338 -1.28901 D78 0.77946 -0.00262 0.00000 -0.00341 -0.00343 0.77603 D79 0.01828 -0.00012 0.00000 0.00154 0.00156 0.01984 D80 -3.11335 -0.00009 0.00000 0.00160 0.00163 -3.11172 D81 -0.02725 0.00008 0.00000 0.00065 0.00064 -0.02661 D82 3.10355 0.00019 0.00000 0.00012 0.00009 3.10364 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.125000 0.001800 NO RMS Displacement 0.022908 0.001200 NO Predicted change in Energy= 1.221441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034302 -0.164407 0.141115 2 6 0 0.049951 0.057668 1.685194 3 6 0 2.490302 0.074574 0.701191 4 6 0 1.414176 0.043187 -0.441867 5 1 0 -0.403984 -1.155204 -0.086921 6 1 0 -0.715546 0.560594 -0.286940 7 1 0 1.656914 -0.773366 -1.109354 8 1 0 1.474049 0.963247 -1.010550 9 6 0 0.961147 -1.050179 2.110372 10 6 0 2.161140 -1.095443 1.566366 11 1 0 3.487839 0.069548 0.289533 12 1 0 -0.902676 0.015025 2.190110 13 6 0 2.250303 1.292468 1.655731 14 1 0 2.654859 1.012916 2.620179 15 1 0 2.747924 2.199154 1.337148 16 6 0 0.729380 1.468579 1.780525 17 1 0 0.438376 2.043943 2.648438 18 1 0 0.387299 2.010790 0.906676 19 6 0 2.777228 -2.417435 1.839464 20 6 0 0.678879 -2.346877 2.774473 21 8 0 1.829370 -3.119326 2.589632 22 8 0 3.825751 -2.882257 1.528731 23 8 0 -0.280499 -2.747444 3.350312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562241 0.000000 3 C 2.597002 2.631323 0.000000 4 C 1.575135 2.526996 1.570227 0.000000 5 H 1.081824 2.194882 3.241969 2.206317 0.000000 6 H 1.083029 2.174450 3.389702 2.197141 1.755289 7 H 2.189683 3.329031 2.166012 1.082228 2.332052 8 H 2.207501 3.180435 2.180039 1.083280 2.977908 9 C 2.377706 1.496122 2.364144 2.813292 2.588959 10 C 2.778153 2.408507 1.491917 2.426403 3.052341 11 H 3.533021 3.710403 1.079152 2.199027 4.097319 12 H 2.232633 1.079007 3.705770 3.506551 2.608256 13 C 3.104185 2.523321 1.565890 2.580645 4.009136 14 H 3.842321 2.927839 2.142447 3.443225 4.624462 15 H 3.841574 3.462102 2.232633 3.097091 4.818112 16 C 2.436702 1.568879 2.491798 2.727584 3.414103 17 H 3.374449 2.241428 3.446823 3.808569 4.292587 18 H 2.344208 2.129455 2.865969 2.597019 3.411287 19 C 3.983117 3.686187 2.754650 3.621745 3.927377 20 C 3.493763 2.713654 3.666494 4.074054 3.283330 21 O 4.266152 3.752017 3.768824 4.400439 4.001197 22 O 4.920588 4.787933 3.348297 4.272841 4.845998 23 O 4.126940 3.278790 4.760143 5.004015 3.790124 6 7 8 9 10 6 H 0.000000 7 H 2.843304 0.000000 8 H 2.340954 1.749007 0.000000 9 C 3.339610 3.305654 3.749282 0.000000 10 C 3.801647 2.741797 3.369094 1.318323 0.000000 11 H 4.271053 2.453502 2.558176 3.309595 2.178907 12 H 2.543313 4.249649 4.097826 2.148222 3.318007 13 C 3.620203 3.502210 2.796428 2.712309 2.391246 14 H 4.473876 4.253953 3.818242 2.717522 2.408207 15 H 4.161509 4.001443 2.943112 3.787956 3.354285 16 C 2.680794 3.773332 2.932574 2.550815 2.944488 17 H 3.485442 4.852120 3.953318 3.183771 3.740928 18 H 2.178085 3.664399 2.440109 3.338820 3.637360 19 C 5.058628 3.557188 4.609757 2.289307 1.483849 20 C 4.446354 4.303092 5.090739 1.483958 2.285324 21 O 5.319123 4.383579 5.454812 2.294530 2.291996 22 O 5.981075 4.013822 5.173621 3.449749 2.442345 23 O 4.935786 5.247777 5.988721 2.441279 3.445746 11 12 13 14 15 11 H 0.000000 12 H 4.784537 0.000000 13 C 2.212132 3.443647 0.000000 14 H 2.648719 3.719786 1.082578 0.000000 15 H 2.486000 4.338761 1.082220 1.749855 0.000000 16 C 3.433576 2.223553 1.536163 2.149446 2.191995 17 H 4.331501 2.474873 2.198468 2.444711 2.660372 18 H 3.709803 2.700799 2.132569 3.012254 2.406935 19 C 3.015350 4.425100 3.751638 3.520198 4.643928 20 C 4.461423 2.901961 4.118956 3.900835 5.197427 21 O 4.267305 4.177062 4.529160 4.213999 5.540640 22 O 3.219153 5.584773 4.463910 4.211249 5.197995 23 O 5.612858 3.060132 5.059393 4.825943 6.139463 16 17 18 19 20 16 C 0.000000 17 H 1.081204 0.000000 18 H 1.083800 1.742826 0.000000 19 C 4.392978 5.101819 5.117717 0.000000 20 C 3.943119 4.399208 4.750047 2.298323 0.000000 21 O 4.786805 5.347679 5.588380 1.397798 1.398024 22 O 5.346090 6.082392 6.012637 1.188282 3.426559 23 O 4.610741 4.895590 5.390556 3.426552 1.188465 21 22 23 21 O 0.000000 22 O 2.273159 0.000000 23 O 2.273428 4.494176 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 -1.534597 0.773284 1.383103 2 6 0 -1.112597 1.290961 -0.029173 3 6 0 -1.068408 -1.339885 -0.052726 4 6 0 -1.685989 -0.791340 1.282679 5 1 0 -0.798860 1.042953 2.128967 6 1 0 -2.480705 1.222071 1.659545 7 1 0 -1.168015 -1.259613 2.109505 8 1 0 -2.727673 -1.083482 1.337837 9 6 0 0.219440 0.635938 -0.216264 10 6 0 0.265820 -0.680121 -0.154508 11 1 0 -1.043293 -2.418739 -0.049324 12 1 0 -1.049897 2.365468 -0.105072 13 6 0 -1.834779 -0.769832 -1.293584 14 1 0 -1.129919 -0.763375 -2.115232 15 1 0 -2.686117 -1.368039 -1.591192 16 6 0 -2.222470 0.676943 -0.952505 17 1 0 -2.453148 1.271740 -1.825434 18 1 0 -3.117020 0.643434 -0.341538 19 6 0 1.677143 -1.118449 -0.020925 20 6 0 1.597396 1.176698 -0.111640 21 8 0 2.431206 0.058503 -0.017449 22 8 0 2.165610 -2.196983 0.079962 23 8 0 2.009295 2.291280 -0.089363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870487 0.8021093 0.6129519 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2549011268 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699330857 A.U. after 12 cycles Convg = 0.8632D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002829040 0.001082020 -0.001924008 2 6 0.000661958 0.000717703 0.000686348 3 6 0.002272511 0.000806844 0.002330014 4 6 -0.000713669 -0.000858057 -0.000657348 5 1 0.000435094 -0.000070561 0.000052662 6 1 -0.000205209 -0.000763237 -0.000554949 7 1 0.000014760 0.000848870 -0.001073928 8 1 -0.000666470 -0.000054780 0.000577539 9 6 -0.001791509 -0.002462694 -0.002696574 10 6 -0.005037120 -0.001973949 -0.004678189 11 1 0.000562283 -0.002487215 0.001298206 12 1 -0.001740292 0.000532918 -0.003242985 13 6 0.001242055 -0.002541033 0.001661127 14 1 0.002547685 0.004572939 0.000255262 15 1 -0.002448259 -0.000443363 -0.005110576 16 6 -0.001073518 0.000193531 -0.001261740 17 1 0.002296806 -0.004636685 0.003879304 18 1 -0.001886904 0.004322441 0.004220192 19 6 0.002124929 0.001686546 0.003066513 20 6 0.000675688 0.001668306 0.003500791 21 8 0.000242067 0.000232429 0.000460839 22 8 -0.000198358 -0.000187986 -0.000387457 23 8 -0.000143568 -0.000184987 -0.000401045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110576 RMS 0.002115994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002655503 RMS 0.000992558 Search for a saddle point. Step number 111 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111 Eigenvalues --- 0.00492 0.00526 0.00669 0.01512 0.01521 Eigenvalues --- 0.02055 0.02258 0.02518 0.03157 0.03302 Eigenvalues --- 0.04556 0.04679 0.04756 0.04881 0.04951 Eigenvalues --- 0.04994 0.05243 0.05834 0.05890 0.06957 Eigenvalues --- 0.07769 0.07780 0.08282 0.08303 0.09021 Eigenvalues --- 0.09231 0.09408 0.09858 0.10994 0.11297 Eigenvalues --- 0.11686 0.13051 0.14416 0.15176 0.21432 Eigenvalues --- 0.22113 0.23100 0.23444 0.24052 0.25130 Eigenvalues --- 0.25595 0.26316 0.27525 0.27772 0.28830 Eigenvalues --- 0.29912 0.33784 0.35194 0.36222 0.36817 Eigenvalues --- 0.36990 0.37128 0.37394 0.37649 0.37806 Eigenvalues --- 0.37845 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59521 1.04187 1.059111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00555 -0.01154 0.00027 0.00062 -0.00045 R6 R7 R8 R9 R10 1 -0.00041 -0.00306 -0.00207 -0.00259 -0.00038 R11 R12 R13 R14 R15 1 0.00468 -0.00154 0.00049 -0.00058 -0.00026 R16 R17 R18 R19 R20 1 -0.00096 -0.00060 0.00025 0.00894 -0.00007 R21 R22 R23 R24 R25 1 0.00017 0.00094 0.00002 -0.00001 0.00002 A1 A2 A3 A4 A5 1 -0.00550 -0.02882 0.03318 -0.01074 0.00930 A6 A7 A8 A9 A10 1 0.00340 -0.01993 0.00086 0.02138 0.01016 A11 A12 A13 A14 A15 1 -0.00784 -0.00531 0.04317 0.00823 -0.05261 A16 A17 A18 A19 A20 1 -0.00790 -0.00267 0.01016 -0.00993 0.02004 A21 A22 A23 A24 A25 1 -0.01821 0.04645 -0.03801 0.00161 -0.01029 A26 A27 A28 A29 A30 1 0.01272 -0.00002 0.01116 -0.00315 0.00074 A31 A32 A33 A34 A35 1 0.00846 -0.00419 -0.00591 0.00479 0.00069 A36 A37 A38 A39 A40 1 -0.00307 0.00417 -0.00549 0.00039 -0.00516 A41 A42 A43 A44 A45 1 0.00888 -0.00158 -0.00068 0.00081 -0.00012 A46 A47 A48 A49 D1 1 -0.00039 0.00047 -0.00005 0.00027 -0.10617 D2 D3 D4 D5 D6 1 -0.10593 -0.11417 -0.14002 -0.13979 -0.14802 D7 D8 D9 D10 D11 1 -0.13249 -0.13226 -0.14049 0.16695 0.23151 D12 D13 D14 D15 D16 1 0.23495 0.21217 0.27673 0.28017 0.20877 D17 D18 D19 D20 D21 1 0.27333 0.27677 -0.01565 -0.02525 -0.02172 D22 D23 D24 D25 D26 1 -0.03133 -0.02700 -0.03661 0.02517 0.03287 D27 D28 D29 D30 D31 1 0.03752 0.01044 0.01814 0.02279 0.01316 D32 D33 D34 D35 D36 1 0.02086 0.02552 -0.14132 -0.18990 -0.19696 D37 D38 D39 D40 D41 1 -0.11836 -0.16695 -0.17400 -0.13773 -0.18631 D42 D43 D44 D45 D46 1 -0.19337 0.02666 0.09876 -0.00966 0.06245 D47 D48 D49 D50 D51 1 -0.01594 0.05616 0.03547 0.04457 0.03340 D52 D53 D54 D55 D56 1 0.00835 0.01745 0.00629 0.01405 0.02315 D57 D58 D59 D60 D61 1 0.01199 0.02967 -0.02302 0.04010 -0.01259 D62 D63 D64 D65 D66 1 0.01564 0.01249 0.00837 0.00523 -0.05824 D67 D68 D69 D70 D71 1 -0.05745 0.01214 0.01294 0.00068 -0.00720 D72 D73 D74 D75 D76 1 -0.00638 -0.00647 -0.01434 -0.01352 -0.01100 D77 D78 D79 D80 D81 1 -0.01887 -0.01805 -0.00663 -0.00735 -0.00043 D82 1 0.00237 RFO step: Lambda0=6.100775118D-03 Lambda=-9.01120235D-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)= 0.02339825 RMS(Int)= 0.00046480 Iteration 2 RMS(Cart)= 0.00052761 RMS(Int)= 0.00007623 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95221 0.00204 0.00000 -0.00162 -0.00161 2.95060 R2 2.97657 -0.00100 0.00000 0.00155 0.00158 2.97816 R3 2.04435 -0.00010 0.00000 -0.00006 -0.00006 2.04429 R4 2.04663 -0.00016 0.00000 -0.00026 -0.00026 2.04637 R5 2.82726 0.00014 0.00000 -0.00068 -0.00068 2.82658 R6 2.03903 0.00000 0.00000 0.00018 0.00018 2.03921 R7 2.96475 0.00038 0.00000 -0.00016 -0.00019 2.96456 R8 2.96730 0.00143 0.00000 -0.00030 -0.00029 2.96701 R9 2.81931 0.00004 0.00000 0.00075 0.00075 2.82006 R10 2.03930 0.00004 0.00000 0.00018 0.00018 2.03948 R11 2.95910 0.00055 0.00000 -0.00237 -0.00237 2.95674 R12 2.04512 0.00003 0.00000 0.00044 0.00044 2.04556 R13 2.04710 -0.00039 0.00000 -0.00017 -0.00017 2.04693 R14 2.49127 0.00016 0.00000 -0.00012 -0.00014 2.49113 R15 2.80427 -0.00002 0.00000 0.00002 0.00001 2.80429 R16 2.80407 -0.00007 0.00000 0.00025 0.00025 2.80431 R17 2.04578 0.00000 0.00000 0.00018 0.00018 2.04595 R18 2.04510 0.00001 0.00000 0.00003 0.00003 2.04513 R19 2.90293 0.00071 0.00000 -0.00013 -0.00015 2.90277 R20 2.04318 0.00003 0.00000 0.00006 0.00006 2.04324 R21 2.04809 -0.00064 0.00000 -0.00001 -0.00001 2.04807 R22 2.64146 -0.00003 0.00000 -0.00017 -0.00017 2.64129 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64188 0.00002 0.00000 0.00012 0.00013 2.64201 R25 2.24587 -0.00002 0.00000 -0.00002 -0.00002 2.24585 A1 1.87285 0.00031 0.00000 0.00368 0.00323 1.87608 A2 1.93581 -0.00013 0.00000 0.00716 0.00726 1.94306 A3 1.90647 0.00031 0.00000 -0.00974 -0.00960 1.89687 A4 1.93578 -0.00040 0.00000 0.00222 0.00230 1.93808 A5 1.92189 0.00000 0.00000 -0.00211 -0.00199 1.91991 A6 1.89108 -0.00009 0.00000 -0.00142 -0.00147 1.88960 A7 1.78080 0.00026 0.00000 0.00907 0.00898 1.78978 A8 1.99245 -0.00017 0.00000 -0.00221 -0.00209 1.99037 A9 1.78365 0.00097 0.00000 -0.00363 -0.00374 1.77991 A10 1.95569 0.00022 0.00000 -0.00195 -0.00195 1.95374 A11 1.96589 -0.00094 0.00000 -0.00123 -0.00116 1.96474 A12 1.97083 -0.00026 0.00000 0.00052 0.00050 1.97134 A13 1.82892 0.00032 0.00000 -0.01024 -0.01034 1.81858 A14 1.93448 0.00004 0.00000 -0.00154 -0.00144 1.93304 A15 1.93292 0.00029 0.00000 0.01348 0.01339 1.94631 A16 2.00590 -0.00005 0.00000 0.00081 0.00078 2.00669 A17 1.79531 -0.00074 0.00000 0.00121 0.00131 1.79662 A18 1.95825 0.00012 0.00000 -0.00323 -0.00325 1.95500 A19 1.94274 0.00003 0.00000 0.00259 0.00209 1.94483 A20 1.91250 0.00009 0.00000 -0.00562 -0.00553 1.90698 A21 1.93591 -0.00039 0.00000 0.00501 0.00507 1.94099 A22 1.88636 0.00037 0.00000 -0.01244 -0.01231 1.87405 A23 1.90424 0.00010 0.00000 0.01072 0.01081 1.91505 A24 1.88037 -0.00020 0.00000 -0.00080 -0.00081 1.87955 A25 2.05164 -0.00006 0.00000 0.00216 0.00207 2.05371 A26 2.28945 0.00041 0.00000 -0.00024 -0.00019 2.28926 A27 1.90478 -0.00006 0.00000 0.00028 0.00029 1.90507 A28 1.99676 0.00038 0.00000 -0.00149 -0.00158 1.99518 A29 2.36573 -0.00028 0.00000 0.00042 0.00047 2.36620 A30 1.90982 0.00004 0.00000 -0.00023 -0.00024 1.90959 A31 1.85975 0.00002 0.00000 -0.00094 -0.00093 1.85882 A32 1.98416 -0.00033 0.00000 -0.00169 -0.00162 1.98254 A33 1.86548 0.00054 0.00000 0.00455 0.00439 1.86987 A34 1.88259 0.00011 0.00000 -0.00106 -0.00109 1.88151 A35 1.90416 0.00013 0.00000 0.00060 0.00068 1.90484 A36 1.96397 -0.00043 0.00000 -0.00138 -0.00137 1.96260 A37 1.89730 0.00008 0.00000 0.00108 0.00103 1.89833 A38 1.99411 -0.00025 0.00000 -0.00088 -0.00085 1.99327 A39 1.83820 0.00026 0.00000 0.00083 0.00083 1.83903 A40 1.97436 0.00000 0.00000 -0.00142 -0.00136 1.97300 A41 1.88006 0.00004 0.00000 -0.00072 -0.00075 1.87931 A42 1.87135 -0.00011 0.00000 0.00126 0.00125 1.87260 A43 1.83858 -0.00003 0.00000 0.00010 0.00010 1.83868 A44 2.30062 0.00003 0.00000 -0.00017 -0.00017 2.30045 A45 2.14393 -0.00001 0.00000 0.00007 0.00007 2.14400 A46 1.84118 -0.00001 0.00000 -0.00014 -0.00015 1.84103 A47 2.29815 0.00003 0.00000 0.00010 0.00010 2.29825 A48 2.14378 -0.00002 0.00000 0.00004 0.00004 2.14383 A49 1.93003 0.00005 0.00000 0.00004 0.00004 1.93007 D1 -1.10508 0.00052 0.00000 0.03529 0.03530 -1.06978 D2 3.06472 0.00017 0.00000 0.03289 0.03289 3.09761 D3 0.93102 -0.00007 0.00000 0.03587 0.03587 0.96689 D4 1.01174 0.00015 0.00000 0.04463 0.04461 1.05635 D5 -1.10165 -0.00020 0.00000 0.04222 0.04220 -1.05945 D6 3.04784 -0.00043 0.00000 0.04520 0.04518 3.09302 D7 3.09494 0.00017 0.00000 0.04109 0.04112 3.13606 D8 0.98156 -0.00018 0.00000 0.03868 0.03871 1.02027 D9 -1.15214 -0.00042 0.00000 0.04167 0.04169 -1.11045 D10 0.22305 -0.00035 0.00000 -0.05287 -0.05289 0.17016 D11 2.30859 0.00019 0.00000 -0.07037 -0.07041 2.23818 D12 -1.90073 -0.00024 0.00000 -0.07181 -0.07180 -1.97253 D13 -1.89379 -0.00016 0.00000 -0.06531 -0.06528 -1.95907 D14 0.19175 0.00038 0.00000 -0.08281 -0.08280 0.10895 D15 2.26561 -0.00004 0.00000 -0.08425 -0.08419 2.18142 D16 2.29629 0.00021 0.00000 -0.06358 -0.06363 2.23267 D17 -1.90135 0.00075 0.00000 -0.08108 -0.08115 -1.98250 D18 0.17251 0.00033 0.00000 -0.08253 -0.08254 0.08997 D19 1.01153 -0.00038 0.00000 0.00249 0.00234 1.01387 D20 -1.80466 -0.00163 0.00000 -0.00703 -0.00713 -1.81179 D21 -3.13298 -0.00030 0.00000 0.00445 0.00440 -3.12859 D22 0.33401 -0.00156 0.00000 -0.00507 -0.00508 0.32893 D23 -0.88808 -0.00127 0.00000 0.00244 0.00244 -0.88563 D24 2.57892 -0.00253 0.00000 -0.00708 -0.00703 2.57188 D25 -1.45066 0.00197 0.00000 0.00435 0.00449 -1.44617 D26 2.60905 0.00208 0.00000 0.00604 0.00612 2.61518 D27 0.56014 0.00218 0.00000 0.00443 0.00452 0.56465 D28 0.44715 0.00241 0.00000 0.01240 0.01241 0.45956 D29 -1.77632 0.00253 0.00000 0.01410 0.01405 -1.76227 D30 2.45795 0.00263 0.00000 0.01249 0.01244 2.47039 D31 2.68414 0.00168 0.00000 0.00909 0.00915 2.69329 D32 0.46067 0.00180 0.00000 0.01078 0.01078 0.47146 D33 -1.58824 0.00190 0.00000 0.00917 0.00917 -1.57907 D34 0.82131 -0.00029 0.00000 0.04116 0.04111 0.86243 D35 -1.27971 -0.00066 0.00000 0.05452 0.05449 -1.22522 D36 2.96341 -0.00069 0.00000 0.05655 0.05651 3.01992 D37 2.99490 -0.00012 0.00000 0.03466 0.03466 3.02956 D38 0.89388 -0.00049 0.00000 0.04802 0.04803 0.94191 D39 -1.14619 -0.00052 0.00000 0.05005 0.05005 -1.09614 D40 -1.10305 0.00028 0.00000 0.03922 0.03925 -1.06380 D41 3.07911 -0.00009 0.00000 0.05258 0.05263 3.13173 D42 1.03905 -0.00012 0.00000 0.05462 0.05464 1.09369 D43 -1.06289 0.00050 0.00000 -0.00446 -0.00431 -1.06720 D44 1.89937 0.00159 0.00000 -0.01523 -0.01512 1.88425 D45 3.09275 0.00025 0.00000 0.00427 0.00433 3.09709 D46 -0.22818 0.00134 0.00000 -0.00649 -0.00648 -0.23465 D47 0.95919 0.00064 0.00000 0.00698 0.00701 0.96620 D48 -2.36174 0.00173 0.00000 -0.00379 -0.00380 -2.36554 D49 2.66997 0.00141 0.00000 0.00487 0.00477 2.67474 D50 -1.54192 0.00136 0.00000 0.00195 0.00189 -1.54003 D51 0.63579 0.00099 0.00000 0.00244 0.00231 0.63810 D52 0.72392 0.00129 0.00000 0.01061 0.01062 0.73454 D53 2.79521 0.00125 0.00000 0.00770 0.00773 2.80295 D54 -1.31026 0.00088 0.00000 0.00818 0.00815 -1.30211 D55 -1.44146 0.00177 0.00000 0.01063 0.01062 -1.43085 D56 0.62983 0.00172 0.00000 0.00772 0.00773 0.63757 D57 2.80754 0.00135 0.00000 0.00820 0.00815 2.81569 D58 0.11269 -0.00040 0.00000 -0.01132 -0.01131 0.10137 D59 -2.89605 -0.00116 0.00000 -0.00345 -0.00343 -2.89948 D60 2.99674 0.00068 0.00000 -0.00397 -0.00398 2.99276 D61 -0.01200 -0.00009 0.00000 0.00390 0.00391 -0.00809 D62 2.86067 0.00117 0.00000 0.00595 0.00589 2.86655 D63 -0.26818 0.00105 0.00000 0.00620 0.00615 -0.26202 D64 0.02378 0.00001 0.00000 -0.00325 -0.00325 0.02054 D65 -3.10506 -0.00011 0.00000 -0.00300 -0.00298 -3.10804 D66 -2.97270 -0.00095 0.00000 0.00738 0.00742 -2.96528 D67 0.15758 -0.00098 0.00000 0.00753 0.00757 0.16515 D68 -0.00421 0.00013 0.00000 -0.00311 -0.00312 -0.00734 D69 3.12607 0.00010 0.00000 -0.00296 -0.00298 3.12309 D70 0.56955 -0.00192 0.00000 -0.01586 -0.01591 0.55364 D71 2.80422 -0.00218 0.00000 -0.01725 -0.01725 2.78698 D72 -1.41392 -0.00229 0.00000 -0.01701 -0.01700 -1.43092 D73 -1.43495 -0.00229 0.00000 -0.01743 -0.01746 -1.45242 D74 0.79972 -0.00255 0.00000 -0.01882 -0.01881 0.78092 D75 2.86476 -0.00266 0.00000 -0.01857 -0.01856 2.84621 D76 2.75950 -0.00223 0.00000 -0.01563 -0.01569 2.74381 D77 -1.28901 -0.00249 0.00000 -0.01702 -0.01704 -1.30604 D78 0.77603 -0.00260 0.00000 -0.01678 -0.01679 0.75925 D79 0.01984 -0.00012 0.00000 0.00097 0.00099 0.02083 D80 -3.11172 -0.00010 0.00000 0.00084 0.00086 -3.11086 D81 -0.02661 0.00008 0.00000 0.00122 0.00121 -0.02541 D82 3.10364 0.00018 0.00000 0.00100 0.00097 3.10461 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.114793 0.001800 NO RMS Displacement 0.023374 0.001200 NO Predicted change in Energy=-1.392474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037706 -0.145615 0.138252 2 6 0 0.048569 0.054717 1.684331 3 6 0 2.489545 0.080775 0.702812 4 6 0 1.417694 0.020966 -0.442915 5 1 0 -0.446678 -1.115711 -0.110602 6 1 0 -0.690366 0.613792 -0.274043 7 1 0 1.654652 -0.834112 -1.062928 8 1 0 1.493716 0.907069 -1.061252 9 6 0 0.961813 -1.052674 2.105014 10 6 0 2.165445 -1.090617 1.568720 11 1 0 3.487900 0.082028 0.292866 12 1 0 -0.904498 0.004672 2.187945 13 6 0 2.244843 1.298329 1.654533 14 1 0 2.660584 1.025382 2.616218 15 1 0 2.733231 2.207567 1.328956 16 6 0 0.724239 1.466387 1.792605 17 1 0 0.438563 2.028409 2.671009 18 1 0 0.374458 2.019279 0.928560 19 6 0 2.784819 -2.411602 1.839954 20 6 0 0.682180 -2.351513 2.766053 21 8 0 1.836508 -3.119043 2.584150 22 8 0 3.836131 -2.871808 1.531790 23 8 0 -0.277756 -2.756921 3.337529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561389 0.000000 3 C 2.599419 2.631051 0.000000 4 C 1.575974 2.529984 1.570074 0.000000 5 H 1.081791 2.199308 3.273321 2.208699 0.000000 6 H 1.082890 2.166522 3.369004 2.196333 1.754216 7 H 2.186535 3.304081 2.156827 1.082462 2.324179 8 H 2.211833 3.217635 2.187774 1.083188 2.959814 9 C 2.385361 1.495762 2.363228 2.802227 2.626172 10 C 2.791620 2.409631 1.492313 2.416904 3.105470 11 H 3.536329 3.710246 1.079245 2.197921 4.132587 12 H 2.230506 1.079105 3.705529 3.509169 2.597725 13 C 3.097436 2.524100 1.564637 2.591355 4.023379 14 H 3.846078 2.938235 2.140714 3.451365 4.655631 15 H 3.825353 3.459547 2.230399 3.106668 4.819577 16 C 2.432281 1.568778 2.494770 2.750940 3.414743 17 H 3.371657 2.240779 3.445810 3.832108 4.290280 18 H 2.341204 2.130000 2.877908 2.638663 3.403276 19 C 3.999642 3.687006 2.755399 3.605262 3.990812 20 C 3.505647 2.713214 3.666001 4.057970 3.328164 21 O 4.282098 3.752220 3.768916 4.381574 4.060538 22 O 4.937681 4.788888 3.349365 4.256342 4.911598 23 O 4.136655 3.277935 4.759434 4.988283 3.822527 6 7 8 9 10 6 H 0.000000 7 H 2.866683 0.000000 8 H 2.340068 1.748603 0.000000 9 C 3.341664 3.250177 3.761483 0.000000 10 C 3.802163 2.693005 3.370270 1.318250 0.000000 11 H 4.249949 2.457294 2.547763 3.309463 2.179859 12 H 2.545244 4.221490 4.137998 2.146619 3.317778 13 C 3.578190 3.504315 2.844778 2.715937 2.391805 14 H 4.444309 4.243316 3.859969 2.732301 2.412439 15 H 4.102528 4.016995 2.990115 3.790693 3.355277 16 C 2.645573 3.783124 3.008227 2.549453 2.943717 17 H 3.456726 4.859546 4.037391 3.176038 3.731687 18 H 2.134362 3.707663 2.539508 3.341546 3.645394 19 C 5.069409 3.491773 4.593204 2.289169 1.483979 20 C 4.463082 4.231939 5.091680 1.483964 2.285507 21 O 5.337454 4.307570 5.442062 2.294459 2.292119 22 O 5.991629 3.955202 5.146910 3.449571 2.442375 23 O 4.957359 5.176429 5.992679 2.441328 3.445938 11 12 13 14 15 11 H 0.000000 12 H 4.784399 0.000000 13 C 2.208782 3.446219 0.000000 14 H 2.640517 3.732971 1.082672 0.000000 15 H 2.482121 4.338626 1.082236 1.749252 0.000000 16 C 3.435621 2.223890 1.536081 2.149943 2.190974 17 H 4.329252 2.476424 2.197473 2.438533 2.664339 18 H 3.721636 2.698226 2.131935 3.010381 2.399912 19 C 3.017615 4.423860 3.753605 3.525745 4.647634 20 C 4.462157 2.898856 4.122953 3.916625 5.201660 21 O 4.268950 4.174648 4.532560 4.225681 5.545484 22 O 3.222010 5.583748 4.465122 4.212598 5.201690 23 O 5.613357 3.056263 5.063698 4.843547 6.143822 16 17 18 19 20 16 C 0.000000 17 H 1.081237 0.000000 18 H 1.083794 1.743652 0.000000 19 C 4.391701 5.090115 5.125738 0.000000 20 C 3.940270 4.387722 4.751305 2.298339 0.000000 21 O 4.784334 5.334609 5.592935 1.397710 1.398093 22 O 5.345263 6.070702 6.022442 1.188281 3.426590 23 O 4.607289 4.884337 5.388934 3.426564 1.188452 21 22 23 21 O 0.000000 22 O 2.273121 0.000000 23 O 2.273505 4.494214 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 -1.555739 0.773514 1.376716 2 6 0 -1.117146 1.287682 -0.030837 3 6 0 -1.065433 -1.342785 -0.050821 4 6 0 -1.659491 -0.796976 1.296147 5 1 0 -0.855008 1.077736 2.142677 6 1 0 -2.523600 1.196960 1.614604 7 1 0 -1.086005 -1.234598 2.103193 8 1 0 -2.685199 -1.128006 1.404029 9 6 0 0.216584 0.635777 -0.213833 10 6 0 0.267469 -0.680308 -0.158034 11 1 0 -1.039122 -2.421704 -0.047823 12 1 0 -1.054441 2.362312 -0.106382 13 6 0 -1.837766 -0.778427 -1.289002 14 1 0 -1.138623 -0.782653 -2.115658 15 1 0 -2.692773 -1.376755 -1.575711 16 6 0 -2.220737 0.672470 -0.960710 17 1 0 -2.438401 1.262167 -1.840457 18 1 0 -3.121789 0.646886 -0.358994 19 6 0 1.680323 -1.114013 -0.024098 20 6 0 1.592819 1.181055 -0.109910 21 8 0 2.430384 0.065379 -0.018181 22 8 0 2.172266 -2.191105 0.075292 23 8 0 2.001057 2.296941 -0.086259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850506 0.8023011 0.6130801 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1012275206 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699487974 A.U. after 12 cycles Convg = 0.7029D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002809257 0.001416595 -0.002048261 2 6 0.000568460 0.000844319 0.000733748 3 6 0.002385239 0.000604823 0.002396078 4 6 -0.000760501 -0.001293723 -0.000672786 5 1 0.000948450 -0.000426353 0.000526066 6 1 -0.000573036 -0.001258223 -0.000978565 7 1 0.000018959 0.001274348 -0.001793724 8 1 -0.000769280 0.000473500 0.001278222 9 6 -0.001885340 -0.002484009 -0.002526807 10 6 -0.005276298 -0.001937564 -0.004738515 11 1 0.000560795 -0.002778781 0.001265624 12 1 -0.001737180 0.000818451 -0.003210568 13 6 0.001404583 -0.002261562 0.001448336 14 1 0.002450579 0.004444887 0.000202338 15 1 -0.002441162 -0.000451654 -0.004948482 16 6 -0.000889919 0.000181327 -0.001147782 17 1 0.002287874 -0.004538244 0.003684771 18 1 -0.001847808 0.004156835 0.004273354 19 6 0.002169933 0.001726695 0.003144388 20 6 0.000672688 0.001632259 0.003439541 21 8 0.000242532 0.000232374 0.000465412 22 8 -0.000205288 -0.000192516 -0.000394811 23 8 -0.000133535 -0.000183784 -0.000397578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276298 RMS 0.002136369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002594241 RMS 0.000994994 Search for a saddle point. Step number 112 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101102103 104106107108109 110111112 Eigenvalues --- 0.00449 0.00526 0.00665 0.01512 0.01520 Eigenvalues --- 0.02050 0.02250 0.02516 0.03157 0.03302 Eigenvalues --- 0.04553 0.04680 0.04754 0.04884 0.04952 Eigenvalues --- 0.04993 0.05248 0.05833 0.05891 0.06957 Eigenvalues --- 0.07771 0.07780 0.08282 0.08303 0.09026 Eigenvalues --- 0.09232 0.09408 0.09859 0.10993 0.11298 Eigenvalues --- 0.11686 0.13055 0.14418 0.15180 0.21429 Eigenvalues --- 0.22125 0.23101 0.23493 0.24069 0.25207 Eigenvalues --- 0.25599 0.26334 0.27536 0.27786 0.28902 Eigenvalues --- 0.29924 0.33789 0.35202 0.36222 0.36817 Eigenvalues --- 0.36990 0.37128 0.37393 0.37652 0.37807 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59559 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00492 -0.00326 0.00020 0.00082 0.00373 R6 R7 R8 R9 R10 1 -0.00074 0.00219 0.00329 -0.00195 -0.00071 R11 R12 R13 R14 R15 1 0.00970 -0.00133 0.00050 0.00097 -0.00006 R16 R17 R18 R19 R20 1 -0.00081 -0.00069 -0.00028 -0.00271 -0.00034 R21 R22 R23 R24 R25 1 0.00021 0.00053 0.00001 -0.00049 0.00012 A1 A2 A3 A4 A5 1 -0.01189 -0.02194 0.03072 -0.00738 0.00626 A6 A7 A8 A9 A10 1 0.00527 -0.03259 0.00949 0.00808 0.00514 A11 A12 A13 A14 A15 1 0.00766 -0.00002 0.02947 0.00298 -0.03928 A16 A17 A18 A19 A20 1 0.00018 -0.00644 0.01163 -0.00345 0.01624 A21 A22 A23 A24 A25 1 -0.01567 0.03620 -0.03329 0.00239 -0.00472 A26 A27 A28 A29 A30 1 -0.00390 -0.00114 0.00309 -0.00090 0.00070 A31 A32 A33 A34 A35 1 0.00138 0.00890 -0.01840 0.00351 -0.00400 A36 A37 A38 A39 A40 1 0.00796 -0.00532 0.00636 -0.00510 0.00827 A41 A42 A43 A44 A45 1 -0.00130 -0.00424 -0.00018 0.00043 -0.00025 A46 A47 A48 A49 D1 1 0.00071 -0.00061 -0.00010 -0.00024 -0.11788 D2 D3 D4 D5 D6 1 -0.10778 -0.11810 -0.14824 -0.13813 -0.14846 D7 D8 D9 D10 D11 1 -0.13549 -0.12539 -0.13571 0.17383 0.22680 D12 D13 D14 D15 D16 1 0.23047 0.21314 0.26611 0.26978 0.20721 D17 D18 D19 D20 D21 1 0.26018 0.26384 -0.00359 0.03948 -0.00978 D22 D23 D24 D25 D26 1 0.03329 0.00105 0.04412 -0.03286 -0.04445 D27 D28 D29 D30 D31 1 -0.03941 -0.06317 -0.07476 -0.06972 -0.04947 D32 D33 D34 D35 D36 1 -0.06106 -0.05602 -0.13096 -0.17159 -0.17699 D37 D38 D39 D40 D41 1 -0.11050 -0.15113 -0.15653 -0.12235 -0.16298 D42 D43 D44 D45 D46 1 -0.16838 0.01006 0.03253 -0.01439 0.00808 D47 D48 D49 D50 D51 1 -0.02443 -0.00196 -0.03961 -0.02926 -0.02672 D52 D53 D54 D55 D56 1 -0.05443 -0.04408 -0.04154 -0.05691 -0.04657 D57 D58 D59 D60 D61 1 -0.04403 0.03900 0.02263 0.00456 -0.01182 D62 D63 D64 D65 D66 1 -0.03009 -0.03028 0.01067 0.01047 -0.01329 D67 D68 D69 D70 D71 1 -0.01433 0.00861 0.00757 0.07505 0.08552 D72 D73 D74 D75 D76 1 0.08432 0.08512 0.09559 0.09439 0.07837 D77 D78 D79 D80 D81 1 0.08884 0.08764 -0.00160 -0.00069 -0.00505 D82 1 -0.00488 RFO step: Lambda0=4.957068378D-03 Lambda=-9.18055126D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.089 Iteration 1 RMS(Cart)= 0.02314632 RMS(Int)= 0.00047509 Iteration 2 RMS(Cart)= 0.00053836 RMS(Int)= 0.00007531 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95060 0.00214 0.00000 0.00162 0.00164 2.95224 R2 2.97816 -0.00103 0.00000 -0.00229 -0.00225 2.97590 R3 2.04429 -0.00010 0.00000 0.00006 0.00006 2.04435 R4 2.04637 -0.00016 0.00000 0.00023 0.00023 2.04660 R5 2.82658 0.00013 0.00000 0.00049 0.00049 2.82707 R6 2.03921 0.00000 0.00000 -0.00018 -0.00018 2.03904 R7 2.96456 0.00043 0.00000 -0.00004 -0.00007 2.96450 R8 2.96701 0.00146 0.00000 0.00016 0.00017 2.96718 R9 2.82006 0.00003 0.00000 -0.00069 -0.00069 2.81937 R10 2.03948 0.00003 0.00000 -0.00017 -0.00017 2.03931 R11 2.95674 0.00058 0.00000 0.00224 0.00225 2.95898 R12 2.04556 0.00002 0.00000 -0.00044 -0.00044 2.04511 R13 2.04693 -0.00040 0.00000 0.00014 0.00014 2.04707 R14 2.49113 0.00016 0.00000 0.00007 0.00005 2.49119 R15 2.80429 -0.00001 0.00000 -0.00004 -0.00005 2.80424 R16 2.80431 -0.00007 0.00000 -0.00028 -0.00028 2.80404 R17 2.04595 0.00000 0.00000 -0.00020 -0.00020 2.04576 R18 2.04513 0.00001 0.00000 0.00000 0.00000 2.04513 R19 2.90277 0.00071 0.00000 0.00095 0.00093 2.90370 R20 2.04324 0.00003 0.00000 -0.00006 -0.00006 2.04319 R21 2.04807 -0.00069 0.00000 0.00003 0.00003 2.04810 R22 2.64129 -0.00003 0.00000 0.00021 0.00022 2.64151 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64201 0.00001 0.00000 -0.00008 -0.00007 2.64194 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87608 0.00029 0.00000 -0.00226 -0.00270 1.87337 A2 1.94306 -0.00015 0.00000 -0.00792 -0.00782 1.93524 A3 1.89687 0.00037 0.00000 0.00971 0.00985 1.90672 A4 1.93808 -0.00042 0.00000 -0.00284 -0.00277 1.93532 A5 1.91991 0.00001 0.00000 0.00226 0.00238 1.92228 A6 1.88960 -0.00008 0.00000 0.00140 0.00136 1.89096 A7 1.78978 0.00020 0.00000 -0.00803 -0.00811 1.78167 A8 1.99037 -0.00015 0.00000 0.00148 0.00160 1.99197 A9 1.77991 0.00102 0.00000 0.00469 0.00457 1.78448 A10 1.95374 0.00023 0.00000 0.00235 0.00234 1.95608 A11 1.96474 -0.00095 0.00000 -0.00011 -0.00003 1.96471 A12 1.97134 -0.00028 0.00000 -0.00082 -0.00083 1.97051 A13 1.81858 0.00038 0.00000 0.01131 0.01120 1.82978 A14 1.93304 0.00004 0.00000 0.00159 0.00169 1.93472 A15 1.94631 0.00025 0.00000 -0.01399 -0.01407 1.93224 A16 2.00669 -0.00005 0.00000 -0.00116 -0.00119 2.00549 A17 1.79662 -0.00078 0.00000 -0.00161 -0.00149 1.79514 A18 1.95500 0.00014 0.00000 0.00343 0.00340 1.95839 A19 1.94483 0.00001 0.00000 -0.00159 -0.00210 1.94273 A20 1.90698 0.00013 0.00000 0.00556 0.00565 1.91263 A21 1.94099 -0.00042 0.00000 -0.00527 -0.00522 1.93577 A22 1.87405 0.00044 0.00000 0.01261 0.01274 1.88678 A23 1.91505 0.00007 0.00000 -0.01107 -0.01098 1.90406 A24 1.87955 -0.00020 0.00000 0.00060 0.00059 1.88015 A25 2.05371 -0.00007 0.00000 -0.00226 -0.00234 2.05137 A26 2.28926 0.00042 0.00000 0.00140 0.00145 2.29071 A27 1.90507 -0.00006 0.00000 -0.00020 -0.00019 1.90488 A28 1.99518 0.00039 0.00000 0.00228 0.00219 1.99737 A29 2.36620 -0.00028 0.00000 -0.00057 -0.00054 2.36565 A30 1.90959 0.00004 0.00000 0.00025 0.00023 1.90982 A31 1.85882 0.00000 0.00000 0.00144 0.00145 1.86027 A32 1.98254 -0.00031 0.00000 0.00076 0.00082 1.98336 A33 1.86987 0.00053 0.00000 -0.00364 -0.00378 1.86609 A34 1.88151 0.00011 0.00000 0.00126 0.00123 1.88274 A35 1.90484 0.00013 0.00000 -0.00058 -0.00049 1.90435 A36 1.96260 -0.00044 0.00000 0.00078 0.00078 1.96338 A37 1.89833 0.00004 0.00000 -0.00025 -0.00028 1.89804 A38 1.99327 -0.00023 0.00000 0.00012 0.00015 1.99342 A39 1.83903 0.00028 0.00000 -0.00064 -0.00066 1.83837 A40 1.97300 0.00004 0.00000 0.00050 0.00055 1.97355 A41 1.87931 0.00004 0.00000 0.00125 0.00121 1.88052 A42 1.87260 -0.00014 0.00000 -0.00099 -0.00099 1.87161 A43 1.83868 -0.00002 0.00000 -0.00014 -0.00014 1.83854 A44 2.30045 0.00003 0.00000 0.00020 0.00020 2.30065 A45 2.14400 -0.00001 0.00000 -0.00006 -0.00006 2.14394 A46 1.84103 0.00000 0.00000 0.00006 0.00005 1.84108 A47 2.29825 0.00003 0.00000 -0.00002 -0.00001 2.29824 A48 2.14383 -0.00003 0.00000 -0.00004 -0.00003 2.14380 A49 1.93007 0.00005 0.00000 0.00001 0.00001 1.93007 D1 -1.06978 0.00037 0.00000 -0.03461 -0.03459 -1.10438 D2 3.09761 0.00003 0.00000 -0.03298 -0.03297 3.06464 D3 0.96689 -0.00022 0.00000 -0.03586 -0.03585 0.93104 D4 1.05635 -0.00005 0.00000 -0.04446 -0.04447 1.01187 D5 -1.05945 -0.00039 0.00000 -0.04283 -0.04285 -1.10230 D6 3.09302 -0.00065 0.00000 -0.04571 -0.04573 3.04729 D7 3.13606 -0.00001 0.00000 -0.04135 -0.04132 3.09474 D8 1.02027 -0.00035 0.00000 -0.03972 -0.03970 0.98057 D9 -1.11045 -0.00060 0.00000 -0.04260 -0.04258 -1.15302 D10 0.17016 -0.00011 0.00000 0.05261 0.05259 0.22275 D11 2.23818 0.00052 0.00000 0.07076 0.07072 2.30890 D12 -1.97253 0.00009 0.00000 0.07181 0.07183 -1.90070 D13 -1.95907 0.00014 0.00000 0.06559 0.06562 -1.89345 D14 0.10895 0.00077 0.00000 0.08374 0.08375 0.19269 D15 2.18142 0.00034 0.00000 0.08479 0.08486 2.26628 D16 2.23267 0.00050 0.00000 0.06419 0.06415 2.29681 D17 -1.98250 0.00113 0.00000 0.08234 0.08228 -1.90022 D18 0.08997 0.00071 0.00000 0.08339 0.08339 0.17336 D19 1.01387 -0.00039 0.00000 -0.00284 -0.00299 1.01088 D20 -1.81179 -0.00160 0.00000 0.00195 0.00185 -1.80994 D21 -3.12859 -0.00032 0.00000 -0.00483 -0.00488 -3.13347 D22 0.32893 -0.00153 0.00000 -0.00004 -0.00004 0.32889 D23 -0.88563 -0.00131 0.00000 -0.00404 -0.00405 -0.88968 D24 2.57188 -0.00252 0.00000 0.00075 0.00079 2.57267 D25 -1.44617 0.00199 0.00000 -0.00143 -0.00129 -1.44746 D26 2.61518 0.00208 0.00000 -0.00199 -0.00191 2.61327 D27 0.56465 0.00219 0.00000 -0.00043 -0.00035 0.56430 D28 0.45956 0.00239 0.00000 -0.00825 -0.00823 0.45133 D29 -1.76227 0.00248 0.00000 -0.00881 -0.00885 -1.77113 D30 2.47039 0.00259 0.00000 -0.00725 -0.00730 2.46309 D31 2.69329 0.00166 0.00000 -0.00579 -0.00573 2.68756 D32 0.47146 0.00175 0.00000 -0.00635 -0.00635 0.46511 D33 -1.57907 0.00186 0.00000 -0.00479 -0.00479 -1.58386 D34 0.86243 -0.00047 0.00000 -0.04195 -0.04198 0.82044 D35 -1.22522 -0.00091 0.00000 -0.05576 -0.05578 -1.28101 D36 3.01992 -0.00095 0.00000 -0.05764 -0.05769 2.96223 D37 3.02956 -0.00027 0.00000 -0.03534 -0.03533 2.99422 D38 0.94191 -0.00071 0.00000 -0.04915 -0.04913 0.89278 D39 -1.09614 -0.00075 0.00000 -0.05103 -0.05103 -1.14717 D40 -1.06380 0.00013 0.00000 -0.04009 -0.04006 -1.10387 D41 3.13173 -0.00031 0.00000 -0.05390 -0.05386 3.07787 D42 1.09369 -0.00035 0.00000 -0.05579 -0.05576 1.03793 D43 -1.06720 0.00052 0.00000 0.00541 0.00557 -1.06163 D44 1.88425 0.00165 0.00000 0.02065 0.02076 1.90501 D45 3.09709 0.00023 0.00000 -0.00381 -0.00374 3.09335 D46 -0.23465 0.00137 0.00000 0.01143 0.01145 -0.22320 D47 0.96620 0.00063 0.00000 -0.00628 -0.00624 0.95996 D48 -2.36554 0.00176 0.00000 0.00895 0.00895 -2.35659 D49 2.67474 0.00138 0.00000 -0.00073 -0.00082 2.67392 D50 -1.54003 0.00134 0.00000 0.00220 0.00213 -1.53790 D51 0.63810 0.00097 0.00000 0.00100 0.00087 0.63897 D52 0.73454 0.00124 0.00000 -0.00730 -0.00729 0.72725 D53 2.80295 0.00121 0.00000 -0.00437 -0.00434 2.79861 D54 -1.30211 0.00083 0.00000 -0.00556 -0.00560 -1.30771 D55 -1.43085 0.00173 0.00000 -0.00674 -0.00676 -1.43760 D56 0.63757 0.00169 0.00000 -0.00381 -0.00380 0.63376 D57 2.81569 0.00132 0.00000 -0.00501 -0.00506 2.81063 D58 0.10137 -0.00036 0.00000 0.01065 0.01066 0.11203 D59 -2.89948 -0.00115 0.00000 -0.00047 -0.00045 -2.89993 D60 2.99276 0.00068 0.00000 0.00723 0.00722 2.99998 D61 -0.00809 -0.00011 0.00000 -0.00389 -0.00388 -0.01198 D62 2.86655 0.00115 0.00000 -0.00182 -0.00188 2.86467 D63 -0.26202 0.00102 0.00000 -0.00237 -0.00241 -0.26443 D64 0.02054 0.00003 0.00000 0.00298 0.00299 0.02352 D65 -3.10804 -0.00010 0.00000 0.00243 0.00245 -3.10558 D66 -2.96528 -0.00098 0.00000 -0.01152 -0.01147 -2.97676 D67 0.16515 -0.00101 0.00000 -0.01151 -0.01147 0.15368 D68 -0.00734 0.00015 0.00000 0.00336 0.00334 -0.00399 D69 3.12309 0.00011 0.00000 0.00337 0.00335 3.12644 D70 0.55364 -0.00186 0.00000 0.01190 0.01186 0.56550 D71 2.78698 -0.00211 0.00000 0.01225 0.01225 2.79923 D72 -1.43092 -0.00223 0.00000 0.01214 0.01215 -1.41877 D73 -1.45242 -0.00221 0.00000 0.01243 0.01239 -1.44002 D74 0.78092 -0.00246 0.00000 0.01277 0.01279 0.79370 D75 2.84621 -0.00258 0.00000 0.01267 0.01268 2.85889 D76 2.74381 -0.00216 0.00000 0.01075 0.01068 2.75449 D77 -1.30604 -0.00241 0.00000 0.01109 0.01108 -1.29497 D78 0.75925 -0.00253 0.00000 0.01099 0.01097 0.77022 D79 0.02083 -0.00013 0.00000 -0.00140 -0.00138 0.01945 D80 -3.11086 -0.00010 0.00000 -0.00141 -0.00139 -3.11225 D81 -0.02541 0.00007 0.00000 -0.00079 -0.00080 -0.02621 D82 3.10461 0.00018 0.00000 -0.00030 -0.00033 3.10428 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.118548 0.001800 NO RMS Displacement 0.023157 0.001200 NO Predicted change in Energy=-1.730243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034381 -0.162829 0.138824 2 6 0 0.048993 0.056763 1.683323 3 6 0 2.489913 0.073339 0.699846 4 6 0 1.414074 0.044207 -0.443454 5 1 0 -0.404277 -1.153268 -0.090421 6 1 0 -0.715343 0.562735 -0.288685 7 1 0 1.656168 -0.771379 -1.112354 8 1 0 1.474775 0.965071 -1.010715 9 6 0 0.959583 -1.051458 2.108469 10 6 0 2.159793 -1.096440 1.565026 11 1 0 3.487648 0.067297 0.288672 12 1 0 -0.904271 0.014153 2.187049 13 6 0 2.250573 1.291213 1.654473 14 1 0 2.657705 1.013085 2.618238 15 1 0 2.746434 2.198078 1.333616 16 6 0 0.729450 1.466755 1.782625 17 1 0 0.440709 2.038124 2.653930 18 1 0 0.385437 2.012908 0.911985 19 6 0 2.777824 -2.416663 1.842173 20 6 0 0.678973 -2.346578 2.776299 21 8 0 1.830619 -3.117916 2.593815 22 8 0 3.827300 -2.880674 1.533446 23 8 0 -0.279814 -2.746769 3.353377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562258 0.000000 3 C 2.596648 2.631651 0.000000 4 C 1.574781 2.527209 1.570163 0.000000 5 H 1.081825 2.194493 3.241207 2.205670 0.000000 6 H 1.083012 2.174634 3.389744 2.197098 1.755203 7 H 2.189461 3.329361 2.166275 1.082228 2.331442 8 H 2.207068 3.180521 2.179841 1.083263 2.977438 9 C 2.378471 1.496020 2.364593 2.814135 2.589517 10 C 2.778504 2.408184 1.491945 2.427173 3.052571 11 H 3.532719 3.710729 1.079156 2.199148 4.096410 12 H 2.232320 1.079012 3.706178 3.506447 2.607630 13 C 3.103618 2.524213 1.565827 2.579933 4.008537 14 H 3.844163 2.931551 2.142780 3.443734 4.626624 15 H 3.838534 3.461750 2.232036 3.093918 4.815224 16 C 2.437429 1.568744 2.492638 2.729062 3.414404 17 H 3.375746 2.240828 3.446456 3.810110 4.293070 18 H 2.346882 2.129474 2.869799 2.602133 3.413669 19 C 3.986184 3.686406 2.754618 3.624885 3.931521 20 C 3.497700 2.714317 3.667037 4.077136 3.288693 21 O 4.270568 3.752569 3.769072 4.404264 4.007459 22 O 4.923843 4.788173 3.348087 4.276298 4.850476 23 O 4.131625 3.279784 4.760843 5.007467 3.796640 6 7 8 9 10 6 H 0.000000 7 H 2.842948 0.000000 8 H 2.340901 1.748855 0.000000 9 C 3.340261 3.307171 3.749816 0.000000 10 C 3.802041 2.743660 3.369499 1.318278 0.000000 11 H 4.271292 2.453685 2.558528 3.309742 2.178661 12 H 2.542812 4.249585 4.097535 2.148407 3.317954 13 C 3.619834 3.501848 2.794899 2.713093 2.391052 14 H 4.475541 4.254963 3.817189 2.721364 2.409827 15 H 4.158138 3.998641 2.938250 3.788499 3.354333 16 C 2.682350 3.774778 2.934270 2.549614 2.943331 17 H 3.488870 4.853406 3.956053 3.179981 3.737173 18 H 2.180900 3.669464 2.445689 3.339395 3.639073 19 C 5.061579 3.562907 4.612270 2.289258 1.483833 20 C 4.449982 4.307875 5.093309 1.483939 2.285357 21 O 5.323337 4.390030 5.458026 2.294453 2.291970 22 O 5.984382 4.020348 5.176570 3.449708 2.442348 23 O 4.940355 5.252899 5.991797 2.441307 3.445789 11 12 13 14 15 11 H 0.000000 12 H 4.784936 0.000000 13 C 2.212180 3.444932 0.000000 14 H 2.647679 3.724441 1.082568 0.000000 15 H 2.486270 4.338839 1.082235 1.749953 0.000000 16 C 3.434827 2.223208 1.536572 2.149938 2.191955 17 H 4.331564 2.474552 2.198272 2.442754 2.661801 18 H 3.714517 2.698917 2.133276 3.012333 2.405488 19 C 3.014510 4.425566 3.749876 3.518505 4.642785 20 C 4.461361 2.902917 4.118488 3.902268 5.197079 21 O 4.266733 4.177911 4.527598 4.213056 5.539550 22 O 3.217974 5.585247 4.461542 4.207860 5.196338 23 O 5.612945 3.061529 5.059094 4.827623 6.139147 16 17 18 19 20 16 C 0.000000 17 H 1.081207 0.000000 18 H 1.083809 1.743004 0.000000 19 C 4.390936 5.095703 5.119558 0.000000 20 C 3.940995 4.392876 4.750468 2.298409 0.000000 21 O 4.784330 5.340433 5.589496 1.397827 1.398053 22 O 5.344053 6.076106 6.014963 1.188283 3.426647 23 O 4.608650 4.889129 5.390499 3.426640 1.188463 21 22 23 21 O 0.000000 22 O 2.273192 0.000000 23 O 2.273459 4.494271 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 -1.539270 0.773065 1.382115 2 6 0 -1.112354 1.291379 -0.028467 3 6 0 -1.068510 -1.339801 -0.052027 4 6 0 -1.690301 -0.791214 1.281330 5 1 0 -0.805582 1.042293 2.130154 6 1 0 -2.485932 1.222194 1.656029 7 1 0 -1.175504 -1.259527 2.110115 8 1 0 -2.732202 -1.083179 1.332885 9 6 0 0.219975 0.636377 -0.212720 10 6 0 0.265758 -0.679676 -0.151346 11 1 0 -1.042666 -2.418642 -0.048444 12 1 0 -1.049731 2.365976 -0.103227 13 6 0 -1.832310 -0.770223 -1.294606 14 1 0 -1.127086 -0.766823 -2.115948 15 1 0 -2.684731 -1.367420 -1.591199 16 6 0 -2.218253 0.678246 -0.956913 17 1 0 -2.441822 1.272296 -1.832202 18 1 0 -3.116525 0.648126 -0.351238 19 6 0 1.677039 -1.118768 -0.020024 20 6 0 1.598303 1.176524 -0.110119 21 8 0 2.431666 0.057858 -0.017133 22 8 0 2.165155 -2.197586 0.079538 23 8 0 2.010842 2.290884 -0.088688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867362 0.8018713 0.6127969 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1855355979 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699664049 A.U. after 12 cycles Convg = 0.8142D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002784185 0.000975696 -0.001807369 2 6 0.000728408 0.000706305 0.000670492 3 6 0.002118845 0.000775708 0.002356942 4 6 -0.000614338 -0.000812621 -0.000669731 5 1 0.000396041 -0.000064976 0.000052849 6 1 -0.000184037 -0.000717386 -0.000537038 7 1 0.000022987 0.000829094 -0.001040654 8 1 -0.000642494 -0.000021591 0.000582248 9 6 -0.001803257 -0.002417571 -0.002657098 10 6 -0.004937808 -0.001968336 -0.004658867 11 1 0.000553554 -0.002444957 0.001291733 12 1 -0.001714200 0.000520836 -0.003201186 13 6 0.001187297 -0.002511676 0.001582870 14 1 0.002532435 0.004520059 0.000237548 15 1 -0.002439133 -0.000439205 -0.005034012 16 6 -0.001061720 0.000230298 -0.001299246 17 1 0.002271888 -0.004593847 0.003801360 18 1 -0.001854318 0.004272027 0.004191890 19 6 0.002067502 0.001655975 0.003024118 20 6 0.000683645 0.001647584 0.003433939 21 8 0.000239331 0.000226879 0.000450635 22 8 -0.000197241 -0.000184553 -0.000376275 23 8 -0.000137571 -0.000183744 -0.000395149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005034012 RMS 0.002084995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002626915 RMS 0.000974613 Search for a saddle point. Step number 113 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113 Eigenvalues --- 0.00448 0.00539 0.00653 0.01512 0.01520 Eigenvalues --- 0.02047 0.02251 0.02518 0.03157 0.03303 Eigenvalues --- 0.04553 0.04680 0.04756 0.04887 0.04951 Eigenvalues --- 0.04993 0.05250 0.05834 0.05893 0.06957 Eigenvalues --- 0.07770 0.07780 0.08282 0.08303 0.09024 Eigenvalues --- 0.09232 0.09408 0.09862 0.11001 0.11298 Eigenvalues --- 0.11687 0.13057 0.14432 0.15194 0.21431 Eigenvalues --- 0.22120 0.23101 0.23466 0.24062 0.25138 Eigenvalues --- 0.25597 0.26317 0.27507 0.27761 0.28833 Eigenvalues --- 0.29918 0.33780 0.35193 0.36230 0.36817 Eigenvalues --- 0.36990 0.37128 0.37393 0.37651 0.37806 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59524 1.04187 1.059111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00505 -0.00335 0.00020 0.00083 0.00343 R6 R7 R8 R9 R10 1 -0.00073 0.00173 0.00278 -0.00215 -0.00068 R11 R12 R13 R14 R15 1 0.00929 -0.00137 0.00051 0.00071 -0.00009 R16 R17 R18 R19 R20 1 -0.00086 -0.00070 -0.00025 -0.00202 -0.00033 R21 R22 R23 R24 R25 1 0.00024 0.00064 0.00001 -0.00043 0.00011 A1 A2 A3 A4 A5 1 -0.01431 -0.02198 0.03192 -0.00717 0.00728 A6 A7 A8 A9 A10 1 0.00495 -0.03261 0.00980 0.00815 0.00547 A11 A12 A13 A14 A15 1 0.00751 -0.00058 0.02998 0.00391 -0.04116 A16 A17 A18 A19 A20 1 -0.00061 -0.00524 0.01143 -0.00715 0.01728 A21 A22 A23 A24 A25 1 -0.01560 0.03800 -0.03336 0.00242 -0.00567 A26 A27 A28 A29 A30 1 -0.00261 -0.00102 0.00302 -0.00077 0.00073 A31 A32 A33 A34 A35 1 0.00195 0.00839 -0.01846 0.00352 -0.00312 A36 A37 A38 A39 A40 1 0.00715 -0.00533 0.00600 -0.00495 0.00797 A41 A42 A43 A44 A45 1 -0.00078 -0.00416 -0.00028 0.00050 -0.00023 A46 A47 A48 A49 D1 1 0.00057 -0.00052 -0.00005 -0.00020 -0.11782 D2 D3 D4 D5 D6 1 -0.10827 -0.11828 -0.14881 -0.13927 -0.14927 D7 D8 D9 D10 D11 1 -0.13599 -0.12644 -0.13645 0.17437 0.22840 D12 D13 D14 D15 D16 1 0.23269 0.21468 0.26870 0.27300 0.20837 D17 D18 D19 D20 D21 1 0.26239 0.26669 -0.00520 0.03522 -0.01084 D22 D23 D24 D25 D26 1 0.02959 -0.00058 0.03985 -0.02841 -0.03932 D27 D28 D29 D30 D31 1 -0.03428 -0.05878 -0.06968 -0.06464 -0.04521 D32 D33 D34 D35 D36 1 -0.05612 -0.05108 -0.13262 -0.17408 -0.17992 D37 D38 D39 D40 D41 1 -0.11176 -0.15321 -0.15905 -0.12424 -0.16570 D42 D43 D44 D45 D46 1 -0.17154 0.01203 0.03729 -0.01387 0.01139 D47 D48 D49 D50 D51 1 -0.02404 0.00122 -0.03487 -0.02438 -0.02328 D52 D53 D54 D55 D56 1 -0.05019 -0.03970 -0.03860 -0.05236 -0.04186 D57 D58 D59 D60 D61 1 -0.04077 0.03861 0.02011 0.00656 -0.01193 D62 D63 D64 D65 D66 1 -0.02784 -0.02809 0.01067 0.01041 -0.01576 D67 D68 D69 D70 D71 1 -0.01675 0.00879 0.00780 0.07020 0.07996 D72 D73 D74 D75 D76 1 0.07904 0.07912 0.08888 0.08796 0.07227 D77 D78 D79 D80 D81 1 0.08203 0.08110 -0.00178 -0.00090 -0.00494 D82 1 -0.00471 RFO step: Lambda0=5.582062333D-03 Lambda=-8.81848863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.126 Iteration 1 RMS(Cart)= 0.02296665 RMS(Int)= 0.00048343 Iteration 2 RMS(Cart)= 0.00054780 RMS(Int)= 0.00007536 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95224 0.00194 0.00000 0.00159 0.00162 2.95386 R2 2.97590 -0.00095 0.00000 -0.00274 -0.00269 2.97321 R3 2.04435 -0.00009 0.00000 0.00007 0.00007 2.04442 R4 2.04660 -0.00015 0.00000 0.00023 0.00023 2.04682 R5 2.82707 0.00011 0.00000 0.00005 0.00005 2.82712 R6 2.03904 0.00000 0.00000 -0.00014 -0.00014 2.03890 R7 2.96450 0.00039 0.00000 -0.00038 -0.00040 2.96409 R8 2.96718 0.00132 0.00000 -0.00035 -0.00035 2.96683 R9 2.81937 0.00002 0.00000 -0.00078 -0.00080 2.81857 R10 2.03931 0.00003 0.00000 -0.00013 -0.00013 2.03918 R11 2.95898 0.00050 0.00000 0.00164 0.00164 2.96063 R12 2.04511 0.00002 0.00000 -0.00046 -0.00046 2.04466 R13 2.04707 -0.00036 0.00000 0.00016 0.00016 2.04723 R14 2.49119 0.00014 0.00000 -0.00011 -0.00013 2.49106 R15 2.80424 -0.00001 0.00000 -0.00006 -0.00007 2.80417 R16 2.80404 -0.00006 0.00000 -0.00028 -0.00027 2.80377 R17 2.04576 0.00000 0.00000 -0.00017 -0.00017 2.04558 R18 2.04513 0.00001 0.00000 0.00005 0.00005 2.04518 R19 2.90370 0.00067 0.00000 0.00175 0.00173 2.90543 R20 2.04319 0.00003 0.00000 -0.00003 -0.00003 2.04316 R21 2.04810 -0.00063 0.00000 0.00004 0.00004 2.04814 R22 2.64151 -0.00003 0.00000 0.00024 0.00025 2.64176 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64194 0.00002 0.00000 -0.00002 -0.00003 2.64191 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87337 0.00030 0.00000 -0.00244 -0.00287 1.87051 A2 1.93524 -0.00012 0.00000 -0.00807 -0.00799 1.92726 A3 1.90672 0.00030 0.00000 0.00982 0.00995 1.91667 A4 1.93532 -0.00037 0.00000 -0.00275 -0.00267 1.93264 A5 1.92228 -0.00001 0.00000 0.00248 0.00258 1.92486 A6 1.89096 -0.00008 0.00000 0.00120 0.00116 1.89212 A7 1.78167 0.00025 0.00000 -0.00710 -0.00717 1.77449 A8 1.99197 -0.00016 0.00000 0.00088 0.00100 1.99297 A9 1.78448 0.00094 0.00000 0.00552 0.00541 1.78989 A10 1.95608 0.00021 0.00000 0.00268 0.00266 1.95874 A11 1.96471 -0.00089 0.00000 -0.00106 -0.00097 1.96374 A12 1.97051 -0.00026 0.00000 -0.00124 -0.00126 1.96925 A13 1.82978 0.00032 0.00000 0.01219 0.01208 1.84186 A14 1.93472 0.00004 0.00000 0.00213 0.00223 1.93695 A15 1.93224 0.00027 0.00000 -0.01510 -0.01519 1.91705 A16 2.00549 -0.00006 0.00000 -0.00190 -0.00195 2.00355 A17 1.79514 -0.00070 0.00000 -0.00100 -0.00086 1.79428 A18 1.95839 0.00011 0.00000 0.00318 0.00315 1.96154 A19 1.94273 0.00001 0.00000 -0.00294 -0.00345 1.93928 A20 1.91263 0.00009 0.00000 0.00597 0.00607 1.91869 A21 1.93577 -0.00036 0.00000 -0.00533 -0.00529 1.93048 A22 1.88678 0.00036 0.00000 0.01346 0.01361 1.90039 A23 1.90406 0.00009 0.00000 -0.01121 -0.01114 1.89292 A24 1.88015 -0.00018 0.00000 0.00061 0.00061 1.88076 A25 2.05137 -0.00006 0.00000 -0.00284 -0.00291 2.04845 A26 2.29071 0.00041 0.00000 0.00285 0.00289 2.29360 A27 1.90488 -0.00006 0.00000 -0.00010 -0.00008 1.90481 A28 1.99737 0.00036 0.00000 0.00271 0.00261 1.99997 A29 2.36565 -0.00027 0.00000 -0.00066 -0.00067 2.36498 A30 1.90982 0.00004 0.00000 0.00025 0.00023 1.91005 A31 1.86027 0.00001 0.00000 0.00213 0.00214 1.86241 A32 1.98336 -0.00032 0.00000 -0.00031 -0.00025 1.98311 A33 1.86609 0.00055 0.00000 -0.00278 -0.00291 1.86318 A34 1.88274 0.00010 0.00000 0.00130 0.00128 1.88402 A35 1.90435 0.00013 0.00000 0.00011 0.00020 1.90455 A36 1.96338 -0.00044 0.00000 -0.00029 -0.00030 1.96307 A37 1.89804 0.00005 0.00000 0.00030 0.00029 1.89833 A38 1.99342 -0.00024 0.00000 -0.00081 -0.00079 1.99263 A39 1.83837 0.00028 0.00000 -0.00006 -0.00008 1.83829 A40 1.97355 0.00001 0.00000 -0.00046 -0.00042 1.97313 A41 1.88052 0.00005 0.00000 0.00203 0.00199 1.88250 A42 1.87161 -0.00012 0.00000 -0.00079 -0.00079 1.87082 A43 1.83854 -0.00002 0.00000 -0.00019 -0.00019 1.83835 A44 2.30065 0.00003 0.00000 0.00023 0.00023 2.30088 A45 2.14394 -0.00001 0.00000 -0.00004 -0.00004 2.14390 A46 1.84108 0.00000 0.00000 -0.00004 -0.00005 1.84103 A47 2.29824 0.00003 0.00000 0.00008 0.00009 2.29833 A48 2.14380 -0.00003 0.00000 -0.00003 -0.00003 2.14377 A49 1.93007 0.00005 0.00000 0.00005 0.00005 1.93012 D1 -1.10438 0.00049 0.00000 -0.03363 -0.03363 -1.13801 D2 3.06464 0.00016 0.00000 -0.03270 -0.03270 3.03194 D3 0.93104 -0.00006 0.00000 -0.03533 -0.03533 0.89571 D4 1.01187 0.00015 0.00000 -0.04336 -0.04338 0.96849 D5 -1.10230 -0.00018 0.00000 -0.04243 -0.04246 -1.14476 D6 3.04729 -0.00040 0.00000 -0.04507 -0.04509 3.00221 D7 3.09474 0.00016 0.00000 -0.04063 -0.04061 3.05414 D8 0.98057 -0.00016 0.00000 -0.03970 -0.03968 0.94089 D9 -1.15302 -0.00038 0.00000 -0.04233 -0.04231 -1.19533 D10 0.22275 -0.00034 0.00000 0.05185 0.05182 0.27457 D11 2.30890 0.00019 0.00000 0.07063 0.07059 2.37949 D12 -1.90070 -0.00021 0.00000 0.07188 0.07189 -1.82881 D13 -1.89345 -0.00016 0.00000 0.06494 0.06495 -1.82850 D14 0.19269 0.00037 0.00000 0.08372 0.08372 0.27641 D15 2.26628 -0.00003 0.00000 0.08496 0.08502 2.35130 D16 2.29681 0.00019 0.00000 0.06359 0.06355 2.36036 D17 -1.90022 0.00071 0.00000 0.08238 0.08231 -1.81791 D18 0.17336 0.00032 0.00000 0.08362 0.08362 0.25698 D19 1.01088 -0.00036 0.00000 -0.00396 -0.00411 1.00677 D20 -1.80994 -0.00160 0.00000 -0.00340 -0.00350 -1.81345 D21 -3.13347 -0.00030 0.00000 -0.00593 -0.00599 -3.13946 D22 0.32889 -0.00153 0.00000 -0.00537 -0.00538 0.32351 D23 -0.88968 -0.00124 0.00000 -0.00625 -0.00627 -0.89595 D24 2.57267 -0.00247 0.00000 -0.00569 -0.00566 2.56701 D25 -1.44746 0.00193 0.00000 0.00324 0.00338 -1.44408 D26 2.61327 0.00206 0.00000 0.00423 0.00431 2.61758 D27 0.56430 0.00215 0.00000 0.00568 0.00576 0.57006 D28 0.45133 0.00236 0.00000 -0.00245 -0.00243 0.44890 D29 -1.77113 0.00249 0.00000 -0.00145 -0.00150 -1.77262 D30 2.46309 0.00258 0.00000 0.00000 -0.00005 2.46304 D31 2.68756 0.00166 0.00000 -0.00072 -0.00066 2.68690 D32 0.46511 0.00179 0.00000 0.00027 0.00027 0.46538 D33 -1.58386 0.00188 0.00000 0.00172 0.00172 -1.58214 D34 0.82044 -0.00028 0.00000 -0.04259 -0.04262 0.77782 D35 -1.28101 -0.00064 0.00000 -0.05683 -0.05686 -1.33787 D36 2.96223 -0.00067 0.00000 -0.05894 -0.05898 2.90325 D37 2.99422 -0.00012 0.00000 -0.03579 -0.03578 2.95844 D38 0.89278 -0.00048 0.00000 -0.05004 -0.05002 0.84275 D39 -1.14717 -0.00051 0.00000 -0.05215 -0.05214 -1.19931 D40 -1.10387 0.00025 0.00000 -0.04118 -0.04114 -1.14500 D41 3.07787 -0.00011 0.00000 -0.05542 -0.05538 3.02249 D42 1.03793 -0.00014 0.00000 -0.05753 -0.05750 0.98043 D43 -1.06163 0.00047 0.00000 0.00679 0.00695 -1.05468 D44 1.90501 0.00156 0.00000 0.02619 0.02631 1.93131 D45 3.09335 0.00023 0.00000 -0.00343 -0.00336 3.08999 D46 -0.22320 0.00131 0.00000 0.01597 0.01600 -0.20720 D47 0.95996 0.00061 0.00000 -0.00561 -0.00557 0.95439 D48 -2.35659 0.00169 0.00000 0.01380 0.01379 -2.34280 D49 2.67392 0.00141 0.00000 0.00536 0.00527 2.67918 D50 -1.53790 0.00136 0.00000 0.00819 0.00812 -1.52978 D51 0.63897 0.00100 0.00000 0.00555 0.00541 0.64437 D52 0.72725 0.00129 0.00000 -0.00208 -0.00208 0.72517 D53 2.79861 0.00124 0.00000 0.00075 0.00077 2.79939 D54 -1.30771 0.00087 0.00000 -0.00189 -0.00194 -1.30964 D55 -1.43760 0.00174 0.00000 -0.00089 -0.00090 -1.43850 D56 0.63376 0.00169 0.00000 0.00194 0.00195 0.63572 D57 2.81063 0.00133 0.00000 -0.00070 -0.00076 2.80988 D58 0.11203 -0.00039 0.00000 0.00997 0.00999 0.12202 D59 -2.89993 -0.00115 0.00000 -0.00425 -0.00421 -2.90414 D60 2.99998 0.00067 0.00000 0.01019 0.01018 3.01016 D61 -0.01198 -0.00009 0.00000 -0.00403 -0.00402 -0.01600 D62 2.86467 0.00116 0.00000 0.00187 0.00181 2.86648 D63 -0.26443 0.00104 0.00000 0.00113 0.00109 -0.26335 D64 0.02352 0.00001 0.00000 0.00284 0.00284 0.02636 D65 -3.10558 -0.00011 0.00000 0.00210 0.00212 -3.10347 D66 -2.97676 -0.00094 0.00000 -0.01518 -0.01513 -2.99188 D67 0.15368 -0.00097 0.00000 -0.01498 -0.01494 0.13874 D68 -0.00399 0.00013 0.00000 0.00373 0.00371 -0.00028 D69 3.12644 0.00010 0.00000 0.00393 0.00390 3.13034 D70 0.56550 -0.00189 0.00000 0.00599 0.00595 0.57145 D71 2.79923 -0.00216 0.00000 0.00481 0.00481 2.80404 D72 -1.41877 -0.00227 0.00000 0.00488 0.00488 -1.41388 D73 -1.44002 -0.00225 0.00000 0.00491 0.00487 -1.43515 D74 0.79370 -0.00252 0.00000 0.00372 0.00374 0.79744 D75 2.85889 -0.00263 0.00000 0.00380 0.00381 2.86270 D76 2.75449 -0.00219 0.00000 0.00339 0.00333 2.75782 D77 -1.29497 -0.00246 0.00000 0.00220 0.00219 -1.29277 D78 0.77022 -0.00257 0.00000 0.00228 0.00227 0.77249 D79 0.01945 -0.00013 0.00000 -0.00186 -0.00184 0.01760 D80 -3.11225 -0.00010 0.00000 -0.00204 -0.00201 -3.11426 D81 -0.02621 0.00008 0.00000 -0.00040 -0.00041 -0.02662 D82 3.10428 0.00018 0.00000 0.00026 0.00023 3.10452 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.126704 0.001800 NO RMS Displacement 0.022970 0.001200 NO Predicted change in Energy=-2.012675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030290 -0.178420 0.136887 2 6 0 0.048643 0.057710 1.680047 3 6 0 2.489388 0.064374 0.695507 4 6 0 1.410542 0.068123 -0.445065 5 1 0 -0.361315 -1.186503 -0.074333 6 1 0 -0.737118 0.513330 -0.304759 7 1 0 1.656017 -0.704330 -1.161829 8 1 0 1.456749 1.021370 -0.957732 9 6 0 0.955626 -1.051664 2.109960 10 6 0 2.152524 -1.103440 1.560016 11 1 0 3.486765 0.049911 0.283856 12 1 0 -0.905733 0.022402 2.182072 13 6 0 2.256206 1.283142 1.651943 14 1 0 2.658968 1.003024 2.616863 15 1 0 2.756547 2.187762 1.331612 16 6 0 0.734492 1.465153 1.774926 17 1 0 0.445777 2.040631 2.643514 18 1 0 0.393228 2.009553 0.902085 19 6 0 2.771194 -2.421090 1.847033 20 6 0 0.675610 -2.341533 2.788041 21 8 0 1.825718 -3.115558 2.607344 22 8 0 3.819844 -2.888002 1.539871 23 8 0 -0.281494 -2.736188 3.371699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563115 0.000000 3 C 2.592255 2.631844 0.000000 4 C 1.573356 2.524080 1.569977 0.000000 5 H 1.081861 2.189516 3.206845 2.202500 0.000000 6 H 1.083132 2.182765 3.407702 2.197803 1.756063 7 H 2.192459 3.352702 2.176031 1.081985 2.341958 8 H 2.202039 3.141541 2.171494 1.083348 2.993402 9 C 2.372257 1.496047 2.366146 2.826486 2.554144 10 C 2.765074 2.406033 1.491525 2.437919 2.999564 11 H 3.527522 3.710807 1.079085 2.200536 4.057676 12 H 2.233721 1.078939 3.706547 3.502724 2.617099 13 C 3.107993 2.525037 1.566697 2.566877 3.991315 14 H 3.844242 2.930024 2.145094 3.436278 4.599856 15 H 3.846120 3.462841 2.232662 3.075903 4.804519 16 C 2.443234 1.568530 2.491383 2.708708 3.413478 17 H 3.381420 2.240080 3.446255 3.789575 4.295636 18 H 2.356294 2.129237 2.867103 2.572720 3.426004 19 C 3.975233 3.685732 2.753717 3.647090 3.876656 20 C 3.493704 2.716084 3.668362 4.098724 3.256147 21 O 4.263180 3.753333 3.769290 4.430056 3.961787 22 O 4.912609 4.787361 3.346578 4.299230 4.794042 23 O 4.131499 3.282765 4.762661 5.029397 3.779289 6 7 8 9 10 6 H 0.000000 7 H 2.818574 0.000000 8 H 2.344681 1.749115 0.000000 9 C 3.338482 3.363895 3.736219 0.000000 10 C 3.800179 2.795398 3.367192 1.318212 0.000000 11 H 4.289803 2.451637 2.570261 3.309801 2.176925 12 H 2.540428 4.274620 4.054335 2.150228 3.317742 13 C 3.658044 3.496796 2.741908 2.711570 2.390602 14 H 4.506559 4.266085 3.771392 2.716628 2.410520 15 H 4.205607 3.973991 2.879417 3.787218 3.353956 16 C 2.719687 3.765687 2.861123 2.548631 2.941883 17 H 3.524799 4.845630 3.876846 3.179138 3.737932 18 H 2.229986 3.635868 2.359343 3.338608 3.635756 19 C 5.054630 3.639249 4.630875 2.289267 1.483689 20 C 4.439759 4.386696 5.094126 1.483902 2.285212 21 O 5.311996 4.477665 5.473580 2.294364 2.291793 22 O 5.978095 4.092646 5.206287 3.449765 2.442339 23 O 4.927809 5.332473 5.990384 2.441326 3.445650 11 12 13 14 15 11 H 0.000000 12 H 4.785187 0.000000 13 C 2.215128 3.445049 0.000000 14 H 2.652657 3.722601 1.082476 0.000000 15 H 2.490264 4.338705 1.082261 1.750712 0.000000 16 C 3.435289 2.222079 1.537488 2.150821 2.192578 17 H 4.333424 2.472399 2.198786 2.444495 2.661277 18 H 3.713808 2.697116 2.135567 3.014488 2.408636 19 C 3.010217 4.427494 3.744945 3.511381 4.637606 20 C 4.460105 2.907926 4.114277 3.892182 5.192880 21 O 4.263551 4.181922 4.521800 4.202037 5.533456 22 O 3.212451 5.586945 4.456003 4.200908 5.190120 23 O 5.612209 3.068339 5.054948 4.816410 6.134894 16 17 18 19 20 16 C 0.000000 17 H 1.081192 0.000000 18 H 1.083829 1.742499 0.000000 19 C 4.388193 5.094007 5.116468 0.000000 20 C 3.939636 4.390567 4.750634 2.298542 0.000000 21 O 4.781904 5.337774 5.588085 1.397957 1.398039 22 O 5.340843 6.074025 6.011198 1.188285 3.426771 23 O 4.607947 4.886427 5.392244 3.426776 1.188468 21 22 23 21 O 0.000000 22 O 2.273284 0.000000 23 O 2.273434 4.494398 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 -1.527200 0.771424 1.386568 2 6 0 -1.107233 1.295176 -0.025041 3 6 0 -1.071661 -1.336288 -0.052118 4 6 0 -1.724538 -0.784754 1.264844 5 1 0 -0.764945 1.004762 2.117966 6 1 0 -2.452010 1.244373 1.693522 7 1 0 -1.273574 -1.281293 2.113827 8 1 0 -2.778318 -1.035996 1.256519 9 6 0 0.223947 0.637464 -0.208154 10 6 0 0.263967 -0.678456 -0.141568 11 1 0 -1.045417 -2.415046 -0.047902 12 1 0 -1.044869 2.369887 -0.097273 13 6 0 -1.825542 -0.762601 -1.299950 14 1 0 -1.115387 -0.756440 -2.116893 15 1 0 -2.677478 -1.357216 -1.603147 16 6 0 -2.211626 0.685633 -0.957274 17 1 0 -2.432479 1.282945 -1.831012 18 1 0 -3.111431 0.655845 -0.353827 19 6 0 1.673601 -1.123809 -0.015374 20 6 0 1.604749 1.171796 -0.108947 21 8 0 2.433399 0.049644 -0.016067 22 8 0 2.157472 -2.204666 0.082804 23 8 0 2.022270 2.284356 -0.090449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884939 0.8012087 0.6123576 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2494577874 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699854819 A.U. after 12 cycles Convg = 0.9378D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826518 0.000688897 -0.001799963 2 6 0.000726946 0.000578021 0.000641992 3 6 0.002058066 0.000968636 0.002153749 4 6 -0.000699479 -0.000471008 -0.000588911 5 1 -0.000140908 0.000248144 -0.000486734 6 1 0.000181345 -0.000162804 -0.000145222 7 1 0.000012080 0.000282846 -0.000342374 8 1 -0.000543068 -0.000533103 -0.000242197 9 6 -0.001682856 -0.002332047 -0.002653622 10 6 -0.004442853 -0.001916853 -0.004364105 11 1 0.000546655 -0.002074383 0.001303666 12 1 -0.001656733 0.000227529 -0.003134724 13 6 0.000979211 -0.002671613 0.001742797 14 1 0.002537863 0.004522681 0.000252985 15 1 -0.002391335 -0.000448248 -0.005027575 16 6 -0.001240193 0.000304881 -0.001258326 17 1 0.002236650 -0.004606650 0.003831430 18 1 -0.001820705 0.004302218 0.004210760 19 6 0.001922046 0.001580833 0.002842983 20 6 0.000681900 0.001649159 0.003371890 21 8 0.000230264 0.000223464 0.000426787 22 8 -0.000185412 -0.000178253 -0.000351469 23 8 -0.000136002 -0.000182349 -0.000383818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027575 RMS 0.002029649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002644350 RMS 0.000974913 Search for a saddle point. Step number 114 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99100101103104 105106107109110 111112113114 Eigenvalues --- 0.00489 0.00564 0.00664 0.01512 0.01520 Eigenvalues --- 0.02047 0.02248 0.02517 0.03157 0.03305 Eigenvalues --- 0.04550 0.04680 0.04757 0.04885 0.04953 Eigenvalues --- 0.04992 0.05251 0.05835 0.05895 0.06957 Eigenvalues --- 0.07768 0.07779 0.08282 0.08303 0.09022 Eigenvalues --- 0.09222 0.09408 0.09863 0.11013 0.11298 Eigenvalues --- 0.11688 0.13051 0.14457 0.15223 0.21447 Eigenvalues --- 0.22119 0.23101 0.23448 0.24048 0.25051 Eigenvalues --- 0.25594 0.26303 0.27473 0.27745 0.28764 Eigenvalues --- 0.29917 0.33772 0.35190 0.36243 0.36818 Eigenvalues --- 0.36990 0.37129 0.37393 0.37652 0.37805 Eigenvalues --- 0.37845 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59494 1.04187 1.059111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00647 -0.01050 0.00025 0.00062 0.00057 R6 R7 R8 R9 R10 1 -0.00049 -0.00187 -0.00051 -0.00232 -0.00048 R11 R12 R13 R14 R15 1 0.00581 -0.00150 0.00045 -0.00027 -0.00020 R16 R17 R18 R19 R20 1 -0.00089 -0.00062 0.00015 0.00654 -0.00009 R21 R22 R23 R24 R25 1 -0.00001 0.00082 0.00002 -0.00014 0.00004 A1 A2 A3 A4 A5 1 -0.01026 -0.02729 0.03460 -0.00974 0.00965 A6 A7 A8 A9 A10 1 0.00340 -0.02397 0.00361 0.01899 0.00917 A11 A12 A13 A14 A15 1 -0.00421 -0.00461 0.03994 0.00822 -0.05093 A16 A17 A18 A19 A20 1 -0.00662 -0.00313 0.01054 -0.01282 0.02060 A21 A22 A23 A24 A25 1 -0.01784 0.04646 -0.03698 0.00133 -0.00999 A26 A27 A28 A29 A30 1 0.00892 -0.00026 0.00881 -0.00334 0.00064 A31 A32 A33 A34 A35 1 0.00688 -0.00081 -0.00911 0.00418 0.00012 A36 A37 A38 A39 A40 1 -0.00083 0.00139 -0.00301 -0.00015 -0.00210 A41 A42 A43 A44 A45 1 0.00726 -0.00266 -0.00051 0.00065 -0.00014 A46 A47 A48 A49 D1 1 -0.00012 0.00020 -0.00006 0.00009 -0.11105 D2 D3 D4 D5 D6 1 -0.10843 -0.11755 -0.14505 -0.14243 -0.15154 D7 D8 D9 D10 D11 1 -0.13605 -0.13342 -0.14254 0.17166 0.23523 D12 D13 D14 D15 D16 1 0.23875 0.21691 0.28049 0.28401 0.21268 D17 D18 D19 D20 D21 1 0.27626 0.27978 -0.01461 -0.00828 -0.02044 D22 D23 D24 D25 D26 1 -0.01411 -0.02254 -0.01621 0.01518 0.01917 D27 D28 D29 D30 D31 1 0.02414 -0.00413 -0.00014 0.00482 0.00097 D32 D33 D34 D35 D36 1 0.00495 0.00992 -0.14213 -0.19027 -0.19687 D37 D38 D39 D40 D41 1 -0.11885 -0.16699 -0.17359 -0.13614 -0.18428 D42 D43 D44 D45 D46 1 -0.19087 0.02470 0.08276 -0.01054 0.04752 D47 D48 D49 D50 D51 1 -0.01769 0.04037 0.01835 0.02762 0.01930 D52 D53 D54 D55 D56 1 -0.00549 0.00378 -0.00454 -0.00123 0.00805 D57 D58 D59 D60 D61 1 -0.00028 0.03249 -0.01000 0.02963 -0.01287 D62 D63 D64 D65 D66 1 0.00193 -0.00023 0.00942 0.00726 -0.04497 D67 D68 D69 D70 D71 1 -0.04462 0.01154 0.01189 0.01613 0.01165 D72 D73 D74 D75 D76 1 0.01188 0.01280 0.00831 0.00855 0.00800 D77 D78 D79 D80 D81 1 0.00352 0.00375 -0.00534 -0.00566 -0.00188 D82 1 0.00005 RFO step: Lambda0=4.889080775D-03 Lambda=-8.91959327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02285391 RMS(Int)= 0.00048027 Iteration 2 RMS(Cart)= 0.00054327 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95386 0.00204 0.00000 -0.00194 -0.00191 2.95195 R2 2.97321 -0.00099 0.00000 0.00313 0.00318 2.97639 R3 2.04442 -0.00009 0.00000 -0.00008 -0.00008 2.04434 R4 2.04682 -0.00016 0.00000 -0.00019 -0.00019 2.04664 R5 2.82712 0.00014 0.00000 -0.00018 -0.00019 2.82693 R6 2.03890 0.00000 0.00000 0.00015 0.00015 2.03905 R7 2.96409 0.00038 0.00000 0.00055 0.00053 2.96462 R8 2.96683 0.00141 0.00000 0.00014 0.00014 2.96697 R9 2.81857 0.00003 0.00000 0.00070 0.00068 2.81925 R10 2.03918 0.00004 0.00000 0.00015 0.00015 2.03932 R11 2.96063 0.00054 0.00000 -0.00176 -0.00175 2.95887 R12 2.04466 0.00003 0.00000 0.00045 0.00045 2.04511 R13 2.04723 -0.00038 0.00000 -0.00013 -0.00013 2.04710 R14 2.49106 0.00016 0.00000 0.00008 0.00006 2.49111 R15 2.80417 -0.00001 0.00000 0.00006 0.00005 2.80422 R16 2.80377 -0.00007 0.00000 0.00027 0.00027 2.80404 R17 2.04558 0.00000 0.00000 0.00019 0.00019 2.04577 R18 2.04518 0.00001 0.00000 -0.00004 -0.00004 2.04513 R19 2.90543 0.00069 0.00000 -0.00194 -0.00195 2.90348 R20 2.04316 0.00003 0.00000 0.00003 0.00003 2.04318 R21 2.04814 -0.00066 0.00000 0.00000 0.00000 2.04814 R22 2.64176 -0.00003 0.00000 -0.00024 -0.00024 2.64152 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64191 0.00001 0.00000 0.00004 0.00004 2.64195 R25 2.24588 -0.00002 0.00000 -0.00001 -0.00001 2.24587 A1 1.87051 0.00033 0.00000 0.00310 0.00268 1.87318 A2 1.92726 -0.00009 0.00000 0.00818 0.00826 1.93552 A3 1.91667 0.00027 0.00000 -0.01038 -0.01025 1.90642 A4 1.93264 -0.00038 0.00000 0.00292 0.00299 1.93563 A5 1.92486 -0.00003 0.00000 -0.00289 -0.00279 1.92207 A6 1.89212 -0.00009 0.00000 -0.00102 -0.00106 1.89106 A7 1.77449 0.00029 0.00000 0.00723 0.00715 1.78165 A8 1.99297 -0.00016 0.00000 -0.00111 -0.00098 1.99199 A9 1.78989 0.00093 0.00000 -0.00566 -0.00578 1.78411 A10 1.95874 0.00020 0.00000 -0.00274 -0.00275 1.95598 A11 1.96374 -0.00092 0.00000 0.00122 0.00131 1.96506 A12 1.96925 -0.00025 0.00000 0.00137 0.00136 1.97061 A13 1.84186 0.00025 0.00000 -0.01195 -0.01207 1.82979 A14 1.93695 0.00003 0.00000 -0.00246 -0.00235 1.93460 A15 1.91705 0.00037 0.00000 0.01526 0.01517 1.93221 A16 2.00355 -0.00004 0.00000 0.00197 0.00192 2.00546 A17 1.79428 -0.00073 0.00000 0.00095 0.00108 1.79537 A18 1.96154 0.00010 0.00000 -0.00317 -0.00319 1.95835 A19 1.93928 0.00005 0.00000 0.00384 0.00333 1.94262 A20 1.91869 0.00005 0.00000 -0.00618 -0.00608 1.91261 A21 1.93048 -0.00036 0.00000 0.00535 0.00538 1.93586 A22 1.90039 0.00031 0.00000 -0.01393 -0.01379 1.88660 A23 1.89292 0.00014 0.00000 0.01109 0.01116 1.90408 A24 1.88076 -0.00019 0.00000 -0.00040 -0.00041 1.88035 A25 2.04845 -0.00003 0.00000 0.00298 0.00291 2.05136 A26 2.29360 0.00039 0.00000 -0.00264 -0.00259 2.29100 A27 1.90481 -0.00006 0.00000 0.00008 0.00010 1.90491 A28 1.99997 0.00035 0.00000 -0.00262 -0.00272 1.99725 A29 2.36498 -0.00029 0.00000 0.00100 0.00100 2.36599 A30 1.91005 0.00004 0.00000 -0.00019 -0.00021 1.90984 A31 1.86241 -0.00001 0.00000 -0.00205 -0.00204 1.86037 A32 1.98311 -0.00032 0.00000 0.00021 0.00027 1.98339 A33 1.86318 0.00057 0.00000 0.00277 0.00264 1.86582 A34 1.88402 0.00010 0.00000 -0.00125 -0.00127 1.88275 A35 1.90455 0.00012 0.00000 -0.00002 0.00007 1.90461 A36 1.96307 -0.00044 0.00000 0.00022 0.00020 1.96328 A37 1.89833 0.00006 0.00000 -0.00039 -0.00041 1.89792 A38 1.99263 -0.00023 0.00000 0.00087 0.00090 1.99352 A39 1.83829 0.00027 0.00000 0.00006 0.00004 1.83833 A40 1.97313 0.00002 0.00000 0.00060 0.00064 1.97377 A41 1.88250 0.00003 0.00000 -0.00216 -0.00220 1.88031 A42 1.87082 -0.00012 0.00000 0.00080 0.00080 1.87162 A43 1.83835 -0.00002 0.00000 0.00015 0.00015 1.83851 A44 2.30088 0.00003 0.00000 -0.00020 -0.00020 2.30069 A45 2.14390 -0.00001 0.00000 0.00004 0.00004 2.14394 A46 1.84103 0.00000 0.00000 0.00003 0.00002 1.84105 A47 2.29833 0.00003 0.00000 -0.00006 -0.00005 2.29828 A48 2.14377 -0.00003 0.00000 0.00002 0.00002 2.14379 A49 1.93012 0.00005 0.00000 -0.00003 -0.00003 1.93009 D1 -1.13801 0.00068 0.00000 0.03336 0.03335 -1.10465 D2 3.03194 0.00033 0.00000 0.03255 0.03254 3.06448 D3 0.89571 0.00010 0.00000 0.03529 0.03529 0.93100 D4 0.96849 0.00037 0.00000 0.04356 0.04354 1.01203 D5 -1.14476 0.00002 0.00000 0.04275 0.04273 -1.10203 D6 3.00221 -0.00021 0.00000 0.04549 0.04547 3.04768 D7 3.05414 0.00037 0.00000 0.04084 0.04086 3.09500 D8 0.94089 0.00003 0.00000 0.04003 0.04005 0.98094 D9 -1.19533 -0.00020 0.00000 0.04277 0.04279 -1.15253 D10 0.27457 -0.00061 0.00000 -0.05154 -0.05156 0.22301 D11 2.37949 -0.00016 0.00000 -0.07059 -0.07063 2.30885 D12 -1.82881 -0.00058 0.00000 -0.07165 -0.07164 -1.90045 D13 -1.82850 -0.00048 0.00000 -0.06511 -0.06509 -1.89360 D14 0.27641 -0.00003 0.00000 -0.08417 -0.08417 0.19225 D15 2.35130 -0.00046 0.00000 -0.08523 -0.08517 2.26613 D16 2.36036 -0.00011 0.00000 -0.06383 -0.06388 2.29648 D17 -1.81791 0.00034 0.00000 -0.08289 -0.08295 -1.90086 D18 0.25698 -0.00008 0.00000 -0.08395 -0.08396 0.17302 D19 1.00677 -0.00036 0.00000 0.00436 0.00421 1.01098 D20 -1.81345 -0.00159 0.00000 0.00232 0.00223 -1.81122 D21 -3.13946 -0.00027 0.00000 0.00611 0.00604 -3.13341 D22 0.32351 -0.00150 0.00000 0.00407 0.00406 0.32757 D23 -0.89595 -0.00124 0.00000 0.00670 0.00668 -0.88927 D24 2.56701 -0.00247 0.00000 0.00466 0.00469 2.57171 D25 -1.44408 0.00194 0.00000 -0.00442 -0.00429 -1.44837 D26 2.61758 0.00204 0.00000 -0.00557 -0.00549 2.61209 D27 0.57006 0.00214 0.00000 -0.00706 -0.00699 0.56307 D28 0.44890 0.00241 0.00000 0.00141 0.00143 0.45033 D29 -1.77262 0.00251 0.00000 0.00027 0.00022 -1.77240 D30 2.46304 0.00260 0.00000 -0.00123 -0.00127 2.46177 D31 2.68690 0.00167 0.00000 -0.00014 -0.00008 2.68682 D32 0.46538 0.00177 0.00000 -0.00129 -0.00129 0.46409 D33 -1.58214 0.00187 0.00000 -0.00278 -0.00278 -1.58492 D34 0.77782 -0.00008 0.00000 0.04263 0.04259 0.82042 D35 -1.33787 -0.00037 0.00000 0.05707 0.05704 -1.28083 D36 2.90325 -0.00040 0.00000 0.05904 0.05900 2.96226 D37 2.95844 0.00006 0.00000 0.03565 0.03566 2.99410 D38 0.84275 -0.00024 0.00000 0.05009 0.05010 0.89286 D39 -1.19931 -0.00026 0.00000 0.05206 0.05207 -1.14724 D40 -1.14500 0.00047 0.00000 0.04082 0.04085 -1.10415 D41 3.02249 0.00018 0.00000 0.05526 0.05530 3.07779 D42 0.98043 0.00016 0.00000 0.05723 0.05727 1.03769 D43 -1.05468 0.00045 0.00000 -0.00738 -0.00722 -1.06190 D44 1.93131 0.00142 0.00000 -0.02467 -0.02456 1.90675 D45 3.08999 0.00026 0.00000 0.00317 0.00325 3.09324 D46 -0.20720 0.00123 0.00000 -0.01412 -0.01410 -0.22130 D47 0.95439 0.00066 0.00000 0.00533 0.00537 0.95976 D48 -2.34280 0.00163 0.00000 -0.01197 -0.01197 -2.35477 D49 2.67918 0.00137 0.00000 -0.00533 -0.00543 2.67376 D50 -1.52978 0.00130 0.00000 -0.00812 -0.00819 -1.53797 D51 0.64437 0.00095 0.00000 -0.00565 -0.00579 0.63858 D52 0.72517 0.00128 0.00000 0.00180 0.00180 0.72697 D53 2.79939 0.00122 0.00000 -0.00099 -0.00097 2.79842 D54 -1.30964 0.00087 0.00000 0.00147 0.00143 -1.30821 D55 -1.43850 0.00175 0.00000 0.00054 0.00053 -1.43797 D56 0.63572 0.00168 0.00000 -0.00225 -0.00224 0.63348 D57 2.80988 0.00134 0.00000 0.00022 0.00016 2.81004 D58 0.12202 -0.00044 0.00000 -0.00977 -0.00975 0.11227 D59 -2.90414 -0.00113 0.00000 0.00289 0.00292 -2.90122 D60 3.01016 0.00061 0.00000 -0.00880 -0.00881 3.00136 D61 -0.01600 -0.00008 0.00000 0.00386 0.00386 -0.01213 D62 2.86648 0.00115 0.00000 -0.00046 -0.00052 2.86596 D63 -0.26335 0.00103 0.00000 0.00018 0.00014 -0.26321 D64 0.02636 0.00000 0.00000 -0.00283 -0.00283 0.02353 D65 -3.10347 -0.00012 0.00000 -0.00219 -0.00217 -3.10564 D66 -2.99188 -0.00084 0.00000 0.01338 0.01344 -2.97845 D67 0.13874 -0.00088 0.00000 0.01328 0.01333 0.15207 D68 -0.00028 0.00012 0.00000 -0.00346 -0.00347 -0.00375 D69 3.13034 0.00008 0.00000 -0.00355 -0.00358 3.12677 D70 0.57145 -0.00194 0.00000 -0.00501 -0.00506 0.56639 D71 2.80404 -0.00218 0.00000 -0.00372 -0.00371 2.80032 D72 -1.41388 -0.00230 0.00000 -0.00378 -0.00378 -1.41767 D73 -1.43515 -0.00228 0.00000 -0.00406 -0.00410 -1.43925 D74 0.79744 -0.00253 0.00000 -0.00276 -0.00275 0.79469 D75 2.86270 -0.00264 0.00000 -0.00283 -0.00282 2.85988 D76 2.75782 -0.00222 0.00000 -0.00261 -0.00267 2.75515 D77 -1.29277 -0.00246 0.00000 -0.00131 -0.00133 -1.29410 D78 0.77249 -0.00258 0.00000 -0.00138 -0.00139 0.77109 D79 0.01760 -0.00012 0.00000 0.00159 0.00161 0.01921 D80 -3.11426 -0.00008 0.00000 0.00168 0.00171 -3.11256 D81 -0.02662 0.00007 0.00000 0.00058 0.00056 -0.02606 D82 3.10452 0.00018 0.00000 0.00001 -0.00002 3.10449 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.125307 0.001800 NO RMS Displacement 0.022849 0.001200 NO Predicted change in Energy= 2.141456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034690 -0.162624 0.138829 2 6 0 0.049008 0.056538 1.683215 3 6 0 2.489674 0.073220 0.699752 4 6 0 1.413963 0.044748 -0.443531 5 1 0 -0.404959 -1.152809 -0.090887 6 1 0 -0.715445 0.563495 -0.288119 7 1 0 1.656107 -0.770640 -1.112648 8 1 0 1.474726 0.965909 -1.010327 9 6 0 0.959402 -1.051942 2.107858 10 6 0 2.159501 -1.096961 1.564264 11 1 0 3.487384 0.067263 0.288498 12 1 0 -0.904157 0.013889 2.187137 13 6 0 2.250542 1.290766 1.654753 14 1 0 2.657380 1.012249 2.618536 15 1 0 2.746668 2.197633 1.334299 16 6 0 0.729511 1.466603 1.782166 17 1 0 0.440277 2.038584 2.652906 18 1 0 0.386133 2.012228 0.910919 19 6 0 2.778068 -2.416723 1.842405 20 6 0 0.679240 -2.346652 2.776652 21 8 0 1.831094 -3.117782 2.594528 22 8 0 3.827766 -2.880533 1.534140 23 8 0 -0.279311 -2.746705 3.354215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562103 0.000000 3 C 2.596665 2.631412 0.000000 4 C 1.575037 2.527111 1.570051 0.000000 5 H 1.081821 2.194549 3.241474 2.206123 0.000000 6 H 1.083033 2.174293 3.389550 2.197187 1.755278 7 H 2.189674 3.329240 2.166039 1.082224 2.331961 8 H 2.207370 3.180377 2.179767 1.083277 2.977844 9 C 2.378273 1.495949 2.364421 2.814061 2.589621 10 C 2.778367 2.408088 1.491885 2.427049 3.052720 11 H 3.532740 3.710496 1.079162 2.198965 4.096687 12 H 2.232195 1.079018 3.705930 3.506429 2.607638 13 C 3.103651 2.524061 1.565768 2.579772 4.008741 14 H 3.844023 2.931180 2.142810 3.443603 4.626702 15 H 3.838739 3.461705 2.232001 3.093816 4.815535 16 C 2.436994 1.568809 2.492250 2.728346 3.414186 17 H 3.375128 2.240959 3.446374 3.809379 4.292763 18 H 2.345889 2.129511 2.868663 2.600374 3.412756 19 C 3.986821 3.686479 2.754750 3.625621 3.932780 20 C 3.498255 2.714428 3.667010 4.077768 3.289913 21 O 4.271366 3.752683 3.769138 4.405155 4.009053 22 O 4.924682 4.788279 3.348335 4.277253 4.851979 23 O 4.132315 3.279970 4.760822 5.008219 3.798028 6 7 8 9 10 6 H 0.000000 7 H 2.843242 0.000000 8 H 2.341020 1.748992 0.000000 9 C 3.339978 3.306991 3.749715 0.000000 10 C 3.801809 2.743310 3.369403 1.318241 0.000000 11 H 4.271125 2.453338 2.558380 3.309590 2.178594 12 H 2.542552 4.249590 4.097463 2.148285 3.317824 13 C 3.619497 3.501608 2.794651 2.713048 2.391175 14 H 4.475039 4.254759 3.816997 2.721177 2.410008 15 H 4.157990 3.998440 2.938070 3.788463 3.354401 16 C 2.681339 3.774094 2.933267 2.549901 2.943504 17 H 3.487293 4.852770 3.954743 3.180867 3.737982 18 H 2.179448 3.667698 2.443564 3.339227 3.638510 19 C 5.062160 3.563808 4.612915 2.289244 1.483832 20 C 4.450497 4.308682 5.093827 1.483931 2.285341 21 O 5.324126 4.391224 5.458802 2.294427 2.291945 22 O 5.985209 4.021597 5.177473 3.449697 2.442364 23 O 4.941076 5.253908 5.992443 2.441318 3.445777 11 12 13 14 15 11 H 0.000000 12 H 4.784695 0.000000 13 C 2.212101 3.444702 0.000000 14 H 2.647826 3.723892 1.082574 0.000000 15 H 2.486129 4.338732 1.082238 1.749964 0.000000 16 C 3.434394 2.223342 1.536453 2.150031 2.191783 17 H 4.331442 2.474638 2.198317 2.443377 2.661477 18 H 3.713227 2.699433 2.133030 3.012388 2.405359 19 C 3.014622 4.425550 3.749530 3.517782 4.642353 20 C 4.461342 2.902900 4.118065 3.901314 5.196650 21 O 4.266800 4.177910 4.527076 4.211945 5.538961 22 O 3.218227 5.585264 4.461156 4.207073 5.195814 23 O 5.612934 3.061598 5.058606 4.826500 6.138655 16 17 18 19 20 16 C 0.000000 17 H 1.081206 0.000000 18 H 1.083829 1.743028 0.000000 19 C 4.390949 5.096267 5.119046 0.000000 20 C 3.941123 4.393485 4.750443 2.298435 0.000000 21 O 4.784350 5.340963 5.589227 1.397831 1.398062 22 O 5.343996 6.076547 6.014345 1.188282 3.426671 23 O 4.608798 4.889645 5.390728 3.426663 1.188462 21 22 23 21 O 0.000000 22 O 2.273193 0.000000 23 O 2.273463 4.494292 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 -1.540104 0.773309 1.381701 2 6 0 -1.112378 1.291270 -0.028594 3 6 0 -1.068456 -1.339671 -0.052013 4 6 0 -1.691277 -0.791205 1.280781 5 1 0 -0.807157 1.042781 2.130372 6 1 0 -2.487128 1.222392 1.654519 7 1 0 -1.176962 -1.259580 2.109824 8 1 0 -2.733245 -1.083133 1.331480 9 6 0 0.220058 0.636356 -0.211803 10 6 0 0.265879 -0.679646 -0.150184 11 1 0 -1.042642 -2.418518 -0.048343 12 1 0 -1.049686 2.365853 -0.103556 13 6 0 -1.831427 -0.770241 -1.295096 14 1 0 -1.125638 -0.766532 -2.115959 15 1 0 -2.683500 -1.367603 -1.592363 16 6 0 -2.218131 0.677835 -0.957124 17 1 0 -2.442333 1.272058 -1.832132 18 1 0 -3.116241 0.646855 -0.351215 19 6 0 1.677228 -1.118739 -0.019610 20 6 0 1.598406 1.176568 -0.109918 21 8 0 2.431819 0.057916 -0.017088 22 8 0 2.165440 -2.197544 0.079599 23 8 0 2.010960 2.290929 -0.088944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868542 0.8017956 0.6127426 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1873200658 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699637779 A.U. after 12 cycles Convg = 0.8736D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002815690 0.001056342 -0.001922020 2 6 0.000647679 0.000704459 0.000662632 3 6 0.002208182 0.000759640 0.002277365 4 6 -0.000710264 -0.000878035 -0.000658672 5 1 0.000427264 -0.000068992 0.000044306 6 1 -0.000188497 -0.000752566 -0.000564154 7 1 0.000004289 0.000840838 -0.001063699 8 1 -0.000660623 -0.000047072 0.000574858 9 6 -0.001776227 -0.002403319 -0.002577485 10 6 -0.004883344 -0.001926568 -0.004551859 11 1 0.000557308 -0.002448794 0.001294631 12 1 -0.001714079 0.000534257 -0.003200457 13 6 0.001203190 -0.002497078 0.001595284 14 1 0.002516211 0.004517658 0.000241332 15 1 -0.002424762 -0.000444268 -0.005037412 16 6 -0.001065717 0.000222465 -0.001238866 17 1 0.002276308 -0.004598371 0.003812638 18 1 -0.001862757 0.004275688 0.004228217 19 6 0.002050685 0.001653338 0.002992202 20 6 0.000674852 0.001639133 0.003408518 21 8 0.000235259 0.000228159 0.000446464 22 8 -0.000193703 -0.000184917 -0.000373899 23 8 -0.000136942 -0.000181996 -0.000389924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037412 RMS 0.002080017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002630382 RMS 0.000982120 Search for a saddle point. Step number 115 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 Eigenvalues --- 0.00490 0.00534 0.00626 0.01513 0.01522 Eigenvalues --- 0.02036 0.02263 0.02532 0.03158 0.03303 Eigenvalues --- 0.04561 0.04680 0.04757 0.04895 0.04951 Eigenvalues --- 0.05000 0.05254 0.05834 0.05894 0.06957 Eigenvalues --- 0.07772 0.07783 0.08282 0.08303 0.09025 Eigenvalues --- 0.09247 0.09412 0.09866 0.11003 0.11301 Eigenvalues --- 0.11689 0.13067 0.14438 0.15200 0.21425 Eigenvalues --- 0.22122 0.23101 0.23466 0.24067 0.25141 Eigenvalues --- 0.25597 0.26318 0.27517 0.27762 0.28833 Eigenvalues --- 0.29919 0.33778 0.35194 0.36232 0.36817 Eigenvalues --- 0.36990 0.37129 0.37393 0.37652 0.37806 Eigenvalues --- 0.37846 0.38054 0.38091 0.38309 0.38528 Eigenvalues --- 0.59525 1.04187 1.059111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00607 -0.01072 0.00025 0.00065 0.00044 R6 R7 R8 R9 R10 1 -0.00048 -0.00197 -0.00081 -0.00232 -0.00047 R11 R12 R13 R14 R15 1 0.00575 -0.00151 0.00047 -0.00015 -0.00019 R16 R17 R18 R19 R20 1 -0.00091 -0.00060 0.00016 0.00681 -0.00008 R21 R22 R23 R24 R25 1 0.00001 0.00078 0.00002 -0.00013 0.00004 A1 A2 A3 A4 A5 1 -0.00723 -0.02791 0.03355 -0.01010 0.00882 A6 A7 A8 A9 A10 1 0.00368 -0.02300 0.00251 0.01984 0.00931 A11 A12 A13 A14 A15 1 -0.00518 -0.00445 0.04099 0.00760 -0.05062 A16 A17 A18 A19 A20 1 -0.00648 -0.00378 0.01060 -0.00956 0.02002 A21 A22 A23 A24 A25 1 -0.01812 0.04570 -0.03765 0.00151 -0.00964 A26 A27 A28 A29 A30 1 0.00929 -0.00034 0.00967 -0.00323 0.00071 A31 A32 A33 A34 A35 1 0.00691 -0.00139 -0.00820 0.00431 -0.00035 A36 A37 A38 A39 A40 1 -0.00084 0.00196 -0.00350 0.00002 -0.00274 A41 A42 A43 A44 A45 1 0.00762 -0.00251 -0.00053 0.00068 -0.00015 A46 A47 A48 A49 D1 1 -0.00009 0.00022 -0.00010 0.00014 -0.11052 D2 D3 D4 D5 D6 1 -0.10811 -0.11725 -0.14415 -0.14174 -0.15089 D7 D8 D9 D10 D11 1 -0.13549 -0.13309 -0.14223 0.17135 0.23520 D12 D13 D14 D15 D16 1 0.23855 0.21618 0.28004 0.28338 0.21233 D17 D18 D19 D20 D21 1 0.27618 0.27953 -0.01401 -0.01042 -0.02044 D22 D23 D24 D25 D26 1 -0.01685 -0.02301 -0.01942 0.01538 0.02013 D27 D28 D29 D30 D31 1 0.02509 -0.00268 0.00207 0.00702 0.00191 D32 D33 D34 D35 D36 1 0.00666 0.01161 -0.14185 -0.19016 -0.19686 D37 D38 D39 D40 D41 1 -0.11889 -0.16719 -0.17389 -0.13667 -0.18498 D42 D43 D44 D45 D46 1 -0.19168 0.02381 0.08509 -0.01102 0.05025 D47 D48 D49 D50 D51 1 -0.01788 0.04340 0.02082 0.02992 0.02182 D52 D53 D54 D55 D56 1 -0.00403 0.00507 -0.00303 0.00043 0.00952 D57 D58 D59 D60 D61 1 0.00143 0.03230 -0.01243 0.03163 -0.01310 D62 D63 D64 D65 D66 1 0.00449 0.00210 0.00935 0.00696 -0.04780 D67 D68 D69 D70 D71 1 -0.04726 0.01199 0.01254 0.01473 0.00957 D72 D73 D74 D75 D76 1 0.00983 0.01111 0.00595 0.00622 0.00647 D77 D78 D79 D80 D81 1 0.00131 0.00158 -0.00584 -0.00633 -0.00151 D82 1 0.00061 RFO step: Lambda0=5.389623219D-03 Lambda=-9.02022527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.088 Iteration 1 RMS(Cart)= 0.02332219 RMS(Int)= 0.00046457 Iteration 2 RMS(Cart)= 0.00052691 RMS(Int)= 0.00007539 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95195 0.00206 0.00000 -0.00175 -0.00173 2.95021 R2 2.97639 -0.00101 0.00000 0.00196 0.00200 2.97838 R3 2.04434 -0.00009 0.00000 -0.00007 -0.00007 2.04428 R4 2.04664 -0.00016 0.00000 -0.00022 -0.00022 2.04641 R5 2.82693 0.00014 0.00000 -0.00079 -0.00079 2.82615 R6 2.03905 0.00000 0.00000 0.00020 0.00020 2.03925 R7 2.96462 0.00039 0.00000 -0.00004 -0.00007 2.96455 R8 2.96697 0.00142 0.00000 -0.00053 -0.00052 2.96644 R9 2.81925 0.00003 0.00000 0.00063 0.00063 2.81988 R10 2.03932 0.00004 0.00000 0.00019 0.00019 2.03951 R11 2.95887 0.00055 0.00000 -0.00252 -0.00252 2.95636 R12 2.04511 0.00003 0.00000 0.00043 0.00043 2.04554 R13 2.04710 -0.00038 0.00000 -0.00014 -0.00014 2.04695 R14 2.49111 0.00015 0.00000 -0.00016 -0.00018 2.49094 R15 2.80422 -0.00001 0.00000 0.00003 0.00003 2.80425 R16 2.80404 -0.00007 0.00000 0.00026 0.00026 2.80430 R17 2.04577 0.00000 0.00000 0.00020 0.00020 2.04597 R18 2.04513 0.00001 0.00000 0.00004 0.00004 2.04517 R19 2.90348 0.00071 0.00000 -0.00038 -0.00041 2.90307 R20 2.04318 0.00003 0.00000 0.00007 0.00007 2.04326 R21 2.04814 -0.00066 0.00000 -0.00003 -0.00003 2.04811 R22 2.64152 -0.00003 0.00000 -0.00020 -0.00019 2.64132 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24552 R24 2.64195 0.00002 0.00000 0.00011 0.00012 2.64207 R25 2.24587 -0.00002 0.00000 -0.00003 -0.00003 2.24584 A1 1.87318 0.00030 0.00000 0.00354 0.00309 1.87627 A2 1.93552 -0.00012 0.00000 0.00743 0.00753 1.94304 A3 1.90642 0.00032 0.00000 -0.01001 -0.00987 1.89655 A4 1.93563 -0.00040 0.00000 0.00259 0.00267 1.93830 A5 1.92207 -0.00001 0.00000 -0.00244 -0.00232 1.91975 A6 1.89106 -0.00009 0.00000 -0.00134 -0.00139 1.88967 A7 1.78165 0.00025 0.00000 0.00893 0.00884 1.79048 A8 1.99199 -0.00016 0.00000 -0.00221 -0.00209 1.98990 A9 1.78411 0.00097 0.00000 -0.00384 -0.00395 1.78017 A10 1.95598 0.00022 0.00000 -0.00209 -0.00210 1.95389 A11 1.96506 -0.00093 0.00000 -0.00083 -0.00076 1.96430 A12 1.97061 -0.00026 0.00000 0.00059 0.00058 1.97119 A13 1.82979 0.00032 0.00000 -0.01026 -0.01037 1.81942 A14 1.93460 0.00004 0.00000 -0.00163 -0.00153 1.93307 A15 1.93221 0.00029 0.00000 0.01352 0.01344 1.94565 A16 2.00546 -0.00005 0.00000 0.00078 0.00076 2.00622 A17 1.79537 -0.00074 0.00000 0.00149 0.00159 1.79696 A18 1.95835 0.00012 0.00000 -0.00338 -0.00341 1.95494 A19 1.94262 0.00003 0.00000 0.00240 0.00190 1.94452 A20 1.91261 0.00009 0.00000 -0.00557 -0.00548 1.90713 A21 1.93586 -0.00039 0.00000 0.00506 0.00512 1.94098 A22 1.88660 0.00037 0.00000 -0.01248 -0.01234 1.87426 A23 1.90408 0.00010 0.00000 0.01065 0.01074 1.91482 A24 1.88035 -0.00019 0.00000 -0.00058 -0.00060 1.87975 A25 2.05136 -0.00005 0.00000 0.00215 0.00206 2.05342 A26 2.29100 0.00040 0.00000 -0.00030 -0.00026 2.29074 A27 1.90491 -0.00006 0.00000 0.00025 0.00026 1.90516 A28 1.99725 0.00037 0.00000 -0.00166 -0.00175 1.99550 A29 2.36599 -0.00028 0.00000 0.00064 0.00068 2.36667 A30 1.90984 0.00004 0.00000 -0.00020 -0.00020 1.90964 A31 1.86037 0.00000 0.00000 -0.00104 -0.00102 1.85935 A32 1.98339 -0.00032 0.00000 -0.00157 -0.00150 1.98189 A33 1.86582 0.00055 0.00000 0.00446 0.00431 1.87013 A34 1.88275 0.00011 0.00000 -0.00114 -0.00116 1.88158 A35 1.90461 0.00012 0.00000 0.00079 0.00088 1.90549 A36 1.96328 -0.00043 0.00000 -0.00143 -0.00143 1.96184 A37 1.89792 0.00006 0.00000 0.00079 0.00074 1.89866 A38 1.99352 -0.00023 0.00000 -0.00078 -0.00075 1.99278 A39 1.83833 0.00027 0.00000 0.00098 0.00097 1.83930 A40 1.97377 0.00002 0.00000 -0.00120 -0.00114 1.97263 A41 1.88031 0.00004 0.00000 -0.00074 -0.00077 1.87954 A42 1.87162 -0.00012 0.00000 0.00109 0.00109 1.87271 A43 1.83851 -0.00002 0.00000 0.00009 0.00009 1.83859 A44 2.30069 0.00003 0.00000 -0.00015 -0.00015 2.30053 A45 2.14394 -0.00001 0.00000 0.00006 0.00007 2.14401 A46 1.84105 0.00000 0.00000 -0.00012 -0.00013 1.84092 A47 2.29828 0.00003 0.00000 0.00010 0.00010 2.29838 A48 2.14379 -0.00003 0.00000 0.00002 0.00002 2.14382 A49 1.93009 0.00005 0.00000 0.00004 0.00004 1.93013 D1 -1.10465 0.00052 0.00000 0.03500 0.03501 -1.06965 D2 3.06448 0.00018 0.00000 0.03286 0.03287 3.09735 D3 0.93100 -0.00006 0.00000 0.03589 0.03589 0.96689 D4 1.01203 0.00015 0.00000 0.04486 0.04484 1.05687 D5 -1.10203 -0.00019 0.00000 0.04272 0.04270 -1.05933 D6 3.04768 -0.00043 0.00000 0.04574 0.04572 3.09340 D7 3.09500 0.00017 0.00000 0.04142 0.04146 3.13645 D8 0.98094 -0.00017 0.00000 0.03929 0.03931 1.02026 D9 -1.15253 -0.00040 0.00000 0.04231 0.04234 -1.11020 D10 0.22301 -0.00035 0.00000 -0.05266 -0.05268 0.17033 D11 2.30885 0.00019 0.00000 -0.07029 -0.07033 2.23852 D12 -1.90045 -0.00023 0.00000 -0.07141 -0.07140 -1.97185 D13 -1.89360 -0.00016 0.00000 -0.06557 -0.06554 -1.95914 D14 0.19225 0.00038 0.00000 -0.08319 -0.08319 0.10906 D15 2.26613 -0.00004 0.00000 -0.08431 -0.08426 2.18187 D16 2.29648 0.00021 0.00000 -0.06397 -0.06401 2.23248 D17 -1.90086 0.00075 0.00000 -0.08160 -0.08166 -1.98252 D18 0.17302 0.00033 0.00000 -0.08272 -0.08272 0.09030 D19 1.01098 -0.00038 0.00000 0.00257 0.00242 1.01341 D20 -1.81122 -0.00160 0.00000 -0.00665 -0.00675 -1.81797 D21 -3.13341 -0.00030 0.00000 0.00437 0.00432 -3.12910 D22 0.32757 -0.00152 0.00000 -0.00485 -0.00486 0.32271 D23 -0.88927 -0.00127 0.00000 0.00269 0.00268 -0.88659 D24 2.57171 -0.00249 0.00000 -0.00653 -0.00649 2.56522 D25 -1.44837 0.00196 0.00000 0.00370 0.00385 -1.44452 D26 2.61209 0.00207 0.00000 0.00526 0.00534 2.61743 D27 0.56307 0.00217 0.00000 0.00371 0.00379 0.56686 D28 0.45033 0.00240 0.00000 0.01164 0.01166 0.46199 D29 -1.77240 0.00251 0.00000 0.01320 0.01315 -1.75925 D30 2.46177 0.00261 0.00000 0.01165 0.01160 2.47337 D31 2.68682 0.00167 0.00000 0.00854 0.00860 2.69542 D32 0.46409 0.00178 0.00000 0.01009 0.01009 0.47419 D33 -1.58492 0.00188 0.00000 0.00854 0.00854 -1.57638 D34 0.82042 -0.00028 0.00000 0.04131 0.04126 0.86168 D35 -1.28083 -0.00065 0.00000 0.05475 0.05472 -1.22611 D36 2.96226 -0.00068 0.00000 0.05658 0.05653 3.01879 D37 2.99410 -0.00011 0.00000 0.03470 0.03469 3.02880 D38 0.89286 -0.00048 0.00000 0.04813 0.04815 0.94101 D39 -1.14724 -0.00051 0.00000 0.04997 0.04996 -1.09728 D40 -1.10415 0.00028 0.00000 0.03903 0.03905 -1.06510 D41 3.07779 -0.00009 0.00000 0.05247 0.05251 3.13030 D42 1.03769 -0.00012 0.00000 0.05430 0.05432 1.09201 D43 -1.06190 0.00049 0.00000 -0.00495 -0.00480 -1.06670 D44 1.90675 0.00155 0.00000 -0.01546 -0.01535 1.89141 D45 3.09324 0.00024 0.00000 0.00393 0.00399 3.09723 D46 -0.22130 0.00130 0.00000 -0.00658 -0.00656 -0.22785 D47 0.95976 0.00064 0.00000 0.00665 0.00668 0.96644 D48 -2.35477 0.00169 0.00000 -0.00386 -0.00387 -2.35864 D49 2.67376 0.00139 0.00000 0.00475 0.00466 2.67842 D50 -1.53797 0.00134 0.00000 0.00176 0.00169 -1.53628 D51 0.63858 0.00098 0.00000 0.00218 0.00205 0.64063 D52 0.72697 0.00128 0.00000 0.01037 0.01037 0.73734 D53 2.79842 0.00123 0.00000 0.00737 0.00740 2.80582 D54 -1.30821 0.00086 0.00000 0.00779 0.00776 -1.30045 D55 -1.43797 0.00175 0.00000 0.01032 0.01031 -1.42766 D56 0.63348 0.00170 0.00000 0.00732 0.00734 0.64082 D57 2.81004 0.00133 0.00000 0.00775 0.00770 2.81773 D58 0.11227 -0.00040 0.00000 -0.01104 -0.01103 0.10123 D59 -2.90122 -0.00114 0.00000 -0.00339 -0.00336 -2.90458 D60 3.00136 0.00065 0.00000 -0.00394 -0.00395 2.99740 D61 -0.01213 -0.00009 0.00000 0.00371 0.00372 -0.00841 D62 2.86596 0.00115 0.00000 0.00579 0.00573 2.87169 D63 -0.26321 0.00103 0.00000 0.00605 0.00601 -0.25720 D64 0.02353 0.00001 0.00000 -0.00312 -0.00312 0.02041 D65 -3.10564 -0.00011 0.00000 -0.00286 -0.00284 -3.10848 D66 -2.97845 -0.00091 0.00000 0.00732 0.00736 -2.97109 D67 0.15207 -0.00095 0.00000 0.00749 0.00753 0.15960 D68 -0.00375 0.00013 0.00000 -0.00293 -0.00294 -0.00669 D69 3.12677 0.00010 0.00000 -0.00276 -0.00277 3.12399 D70 0.56639 -0.00191 0.00000 -0.01520 -0.01524 0.55114 D71 2.80032 -0.00216 0.00000 -0.01652 -0.01651 2.78381 D72 -1.41767 -0.00228 0.00000 -0.01636 -0.01635 -1.43402 D73 -1.43925 -0.00226 0.00000 -0.01672 -0.01676 -1.45601 D74 0.79469 -0.00251 0.00000 -0.01804 -0.01803 0.77666 D75 2.85988 -0.00263 0.00000 -0.01788 -0.01786 2.84202 D76 2.75515 -0.00221 0.00000 -0.01492 -0.01498 2.74016 D77 -1.29410 -0.00246 0.00000 -0.01624 -0.01625 -1.31035 D78 0.77109 -0.00257 0.00000 -0.01608 -0.01609 0.75500 D79 0.01921 -0.00012 0.00000 0.00087 0.00089 0.02010 D80 -3.11256 -0.00009 0.00000 0.00072 0.00074 -3.11181 D81 -0.02606 0.00007 0.00000 0.00121 0.00120 -0.02486 D82 3.10449 0.00018 0.00000 0.00098 0.00095 3.10545 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.114873 0.001800 NO RMS Displacement 0.023299 0.001200 NO Predicted change in Energy=-9.850023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038097 -0.144077 0.136346 2 6 0 0.047850 0.053600 1.682579 3 6 0 2.488815 0.079495 0.701579 4 6 0 1.417573 0.022545 -0.444453 5 1 0 -0.447949 -1.113354 -0.114214 6 1 0 -0.690041 0.616717 -0.274590 7 1 0 1.654069 -0.831428 -1.066144 8 1 0 1.494388 0.909990 -1.060784 9 6 0 0.960234 -1.054446 2.102587 10 6 0 2.163857 -1.092254 1.566516 11 1 0 3.487373 0.080024 0.292079 12 1 0 -0.905664 0.003470 2.185375 13 6 0 2.244926 1.296674 1.653659 14 1 0 2.662750 1.024651 2.614714 15 1 0 2.731983 2.206069 1.326459 16 6 0 0.724341 1.464641 1.793794 17 1 0 0.440041 2.023877 2.674430 18 1 0 0.373590 2.020394 0.931958 19 6 0 2.785615 -2.411092 1.842650 20 6 0 0.682578 -2.351401 2.768100 21 8 0 1.838146 -3.117717 2.588723 22 8 0 3.838062 -2.870321 1.536922 23 8 0 -0.276554 -2.756304 3.341272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561185 0.000000 3 C 2.598992 2.630844 0.000000 4 C 1.576092 2.530093 1.569774 0.000000 5 H 1.081784 2.199105 3.273070 2.208958 0.000000 6 H 1.082915 2.166124 3.368477 2.196345 1.754273 7 H 2.186747 3.304345 2.156716 1.082451 2.324679 8 H 2.211942 3.217439 2.187356 1.083201 2.960167 9 C 2.385695 1.495532 2.363304 2.802941 2.626910 10 C 2.791600 2.409136 1.492217 2.417377 3.105934 11 H 3.536017 3.710054 1.079263 2.197693 4.132309 12 H 2.230013 1.079123 3.705390 3.509101 2.597096 13 C 3.096804 2.524522 1.564437 2.590365 4.023081 14 H 3.847441 2.941005 2.140948 3.451548 4.657741 15 H 3.822682 3.458976 2.229781 3.103479 4.817268 16 C 2.432369 1.568772 2.494981 2.751356 3.414793 17 H 3.372019 2.240441 3.445321 3.832536 4.290371 18 H 2.342524 2.130215 2.879989 2.641176 3.404376 19 C 4.003022 3.687232 2.755569 3.609012 3.996170 20 C 3.509669 2.713901 3.666368 4.061567 3.334454 21 O 4.286837 3.752799 3.769198 4.386146 4.068116 22 O 4.941521 4.789179 3.349579 4.260667 4.917628 23 O 4.141515 3.279034 4.759938 4.992372 3.830019 6 7 8 9 10 6 H 0.000000 7 H 2.866799 0.000000 8 H 2.340051 1.748732 0.000000 9 C 3.341730 3.251462 3.761814 0.000000 10 C 3.801971 2.694219 3.370441 1.318147 0.000000 11 H 4.249699 2.456932 2.547758 3.309289 2.179477 12 H 2.544404 4.221572 4.137580 2.146535 3.317463 13 C 3.576942 3.503607 2.842715 2.716567 2.391891 14 H 4.444737 4.243958 3.858432 2.735595 2.414311 15 H 4.098737 4.014080 2.985028 3.791099 3.355492 16 C 2.645309 3.783593 3.008192 2.548882 2.943055 17 H 3.457442 4.859890 4.037847 3.173905 3.729516 18 H 2.134802 3.710112 2.541693 3.342030 3.646409 19 C 5.072526 3.498117 4.596388 2.289121 1.483970 20 C 4.466740 4.237398 5.094709 1.483945 2.285485 21 O 5.341936 4.314980 5.446053 2.294373 2.292051 22 O 5.995392 3.962683 5.150887 3.449533 2.442409 23 O 4.962127 5.182449 5.996336 2.441374 3.445929 11 12 13 14 15 11 H 0.000000 12 H 4.784266 0.000000 13 C 2.208577 3.446928 0.000000 14 H 2.639499 3.736405 1.082682 0.000000 15 H 2.482061 4.338393 1.082258 1.749326 0.000000 16 C 3.436082 2.223797 1.536239 2.150565 2.190603 17 H 4.329017 2.476316 2.197363 2.437714 2.665186 18 H 3.724262 2.697318 2.132257 3.010552 2.398358 19 C 3.017017 4.424151 3.751745 3.523564 4.646236 20 C 4.461993 2.899568 4.122058 3.916929 5.200858 21 O 4.268497 4.175283 4.530637 4.223726 5.543912 22 O 3.221358 5.584094 4.462685 4.208776 5.199754 23 O 5.613331 3.057488 5.062858 4.843863 6.142956 16 17 18 19 20 16 C 0.000000 17 H 1.081245 0.000000 18 H 1.083812 1.743742 0.000000 19 C 4.390051 5.085521 5.126918 0.000000 20 C 3.938679 4.382996 4.751787 2.298431 0.000000 21 O 4.782309 5.328980 5.593745 1.397727 1.398125 22 O 5.343514 6.065776 6.023922 1.188279 3.426684 23 O 4.605742 4.879377 5.389279 3.426648 1.188447 21 22 23 21 O 0.000000 22 O 2.273138 0.000000 23 O 2.273522 4.494301 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 -1.560734 0.773581 1.375253 2 6 0 -1.116898 1.287853 -0.030390 3 6 0 -1.065473 -1.342413 -0.050243 4 6 0 -1.664573 -0.797002 1.294299 5 1 0 -0.862978 1.077868 2.143890 6 1 0 -2.529527 1.197141 1.609228 7 1 0 -1.094501 -1.234903 2.103596 8 1 0 -2.690848 -1.127741 1.397721 9 6 0 0.217180 0.636128 -0.209571 10 6 0 0.267584 -0.679871 -0.153720 11 1 0 -1.038578 -2.421337 -0.047163 12 1 0 -1.054101 2.362554 -0.105101 13 6 0 -1.834634 -0.778644 -1.290412 14 1 0 -1.134582 -0.785357 -2.116295 15 1 0 -2.690266 -1.376201 -1.576949 16 6 0 -2.216974 0.673182 -0.964765 17 1 0 -2.429142 1.262467 -1.846139 18 1 0 -3.121087 0.649597 -0.367545 19 6 0 1.680499 -1.114271 -0.022819 20 6 0 1.593777 1.180933 -0.108289 21 8 0 2.431008 0.064862 -0.017831 22 8 0 2.172261 -2.191600 0.074839 23 8 0 2.002616 2.296620 -0.085921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849821 0.8019841 0.6128666 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0468413519 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699752693 A.U. after 12 cycles Convg = 0.6895D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002825074 0.001504894 -0.002137463 2 6 0.000459358 0.000848893 0.000705314 3 6 0.002440532 0.000554985 0.002277504 4 6 -0.000852098 -0.001352323 -0.000648385 5 1 0.000971620 -0.000430619 0.000513469 6 1 -0.000572715 -0.001282791 -0.001005045 7 1 -0.000002901 0.001274849 -0.001797809 8 1 -0.000782087 0.000450858 0.001265735 9 6 -0.001842731 -0.002448174 -0.002380361 10 6 -0.005102181 -0.001870799 -0.004547160 11 1 0.000557572 -0.002748071 0.001258971 12 1 -0.001713342 0.000831812 -0.003173804 13 6 0.001407615 -0.002185392 0.001416299 14 1 0.002396314 0.004399688 0.000193753 15 1 -0.002401803 -0.000463052 -0.004890799 16 6 -0.000896608 0.000162510 -0.001053872 17 1 0.002278241 -0.004513313 0.003636690 18 1 -0.001834225 0.004095803 0.004273557 19 6 0.002100582 0.001704289 0.003055748 20 6 0.000659474 0.001604916 0.003353567 21 8 0.000231554 0.000231830 0.000452632 22 8 -0.000195962 -0.000191061 -0.000384129 23 8 -0.000131283 -0.000179732 -0.000384413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102181 RMS 0.002103520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002590757 RMS 0.000991247 Search for a saddle point. Step number 116 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101102103 104106107108109 110111112113114 115116 Eigenvalues --- 0.00447 0.00522 0.00654 0.01513 0.01522 Eigenvalues --- 0.02030 0.02259 0.02530 0.03158 0.03302 Eigenvalues --- 0.04558 0.04681 0.04756 0.04897 0.04952 Eigenvalues --- 0.04999 0.05256 0.05834 0.05895 0.06957 Eigenvalues --- 0.07774 0.07783 0.08282 0.08304 0.09029 Eigenvalues --- 0.09249 0.09412 0.09867 0.11002 0.11304 Eigenvalues --- 0.11689 0.13067 0.14441 0.15205 0.21421 Eigenvalues --- 0.22133 0.23103 0.23509 0.24081 0.25215 Eigenvalues --- 0.25600 0.26336 0.27529 0.27779 0.28905 Eigenvalues --- 0.29931 0.33784 0.35202 0.36233 0.36816 Eigenvalues --- 0.36991 0.37129 0.37392 0.37656 0.37807 Eigenvalues --- 0.37847 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59563 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00508 -0.00274 0.00018 0.00083 0.00379 R6 R7 R8 R9 R10 1 -0.00074 0.00252 0.00351 -0.00191 -0.00072 R11 R12 R13 R14 R15 1 0.00980 -0.00132 0.00050 0.00093 -0.00002 R16 R17 R18 R19 R20 1 -0.00081 -0.00065 -0.00028 -0.00343 -0.00031 R21 R22 R23 R24 R25 1 0.00009 0.00047 0.00001 -0.00049 0.00012 A1 A2 A3 A4 A5 1 -0.01229 -0.02146 0.03029 -0.00693 0.00593 A6 A7 A8 A9 A10 1 0.00548 -0.03305 0.00969 0.00767 0.00471 A11 A12 A13 A14 A15 1 0.00850 0.00023 0.02853 0.00286 -0.03801 A16 A17 A18 A19 A20 1 0.00044 -0.00673 0.01146 -0.00352 0.01611 A21 A22 A23 A24 A25 1 -0.01542 0.03562 -0.03279 0.00238 -0.00461 A26 A27 A28 A29 A30 1 -0.00443 -0.00123 0.00265 -0.00088 0.00075 A31 A32 A33 A34 A35 1 0.00076 0.00970 -0.01878 0.00330 -0.00374 A36 A37 A38 A39 A40 1 0.00807 -0.00606 0.00681 -0.00485 0.00893 A41 A42 A43 A44 A45 1 -0.00155 -0.00466 -0.00018 0.00040 -0.00023 A46 A47 A48 A49 D1 1 0.00077 -0.00065 -0.00013 -0.00028 -0.11806 D2 D3 D4 D5 D6 1 -0.10723 -0.11769 -0.14785 -0.13702 -0.14748 D7 D8 D9 D10 D11 1 -0.13482 -0.12399 -0.13445 0.17330 0.22541 D12 D13 D14 D15 D16 1 0.22913 0.21203 0.26414 0.26786 0.20575 D17 D18 D19 D20 D21 1 0.25786 0.26159 -0.00321 0.04300 -0.00969 D22 D23 D24 D25 D26 1 0.03652 0.00181 0.04802 -0.03557 -0.04777 D27 D28 D29 D30 D31 1 -0.04262 -0.06630 -0.07851 -0.07336 -0.05228 D32 D33 D34 D35 D36 1 -0.06449 -0.05934 -0.12964 -0.16968 -0.17500 D37 D38 D39 D40 D41 1 -0.10951 -0.14956 -0.15487 -0.12070 -0.16075 D42 D43 D44 D45 D46 1 -0.16606 0.00868 0.02900 -0.01512 0.00520 D47 D48 D49 D50 D51 1 -0.02489 -0.00457 -0.04309 -0.03294 -0.02998 D52 D53 D54 D55 D56 1 -0.05717 -0.04703 -0.04407 -0.05969 -0.04954 D57 D58 D59 D60 D61 1 -0.04658 0.03971 0.02491 0.00274 -0.01206 D62 D63 D64 D65 D66 1 -0.03273 -0.03274 0.01093 0.01092 -0.01104 D67 D68 D69 D70 D71 1 -0.01211 0.00874 0.00767 0.07862 0.08960 D72 D73 D74 D75 D76 1 0.08810 0.08952 0.10049 0.09900 0.08278 D77 D78 D79 D80 D81 1 0.09375 0.09225 -0.00156 -0.00061 -0.00523 D82 1 -0.00523 RFO step: Lambda0=5.080098116D-03 Lambda=-9.05520001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.100 Iteration 1 RMS(Cart)= 0.02312705 RMS(Int)= 0.00047536 Iteration 2 RMS(Cart)= 0.00053858 RMS(Int)= 0.00007529 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95021 0.00223 0.00000 0.00169 0.00171 2.95192 R2 2.97838 -0.00109 0.00000 -0.00243 -0.00239 2.97600 R3 2.04428 -0.00010 0.00000 0.00006 0.00006 2.04434 R4 2.04641 -0.00018 0.00000 0.00022 0.00022 2.04663 R5 2.82615 0.00018 0.00000 0.00049 0.00049 2.82664 R6 2.03925 0.00000 0.00000 -0.00017 -0.00017 2.03907 R7 2.96455 0.00041 0.00000 -0.00005 -0.00008 2.96447 R8 2.96644 0.00154 0.00000 0.00020 0.00020 2.96664 R9 2.81988 0.00004 0.00000 -0.00065 -0.00066 2.81922 R10 2.03951 0.00004 0.00000 -0.00017 -0.00017 2.03934 R11 2.95636 0.00062 0.00000 0.00224 0.00224 2.95860 R12 2.04554 0.00003 0.00000 -0.00044 -0.00044 2.04510 R13 2.04695 -0.00041 0.00000 0.00014 0.00014 2.04709 R14 2.49094 0.00018 0.00000 0.00008 0.00007 2.49100 R15 2.80425 -0.00002 0.00000 -0.00004 -0.00005 2.80420 R16 2.80430 -0.00008 0.00000 -0.00028 -0.00027 2.80402 R17 2.04597 -0.00001 0.00000 -0.00020 -0.00020 2.04578 R18 2.04517 0.00001 0.00000 0.00000 0.00000 2.04517 R19 2.90307 0.00075 0.00000 0.00102 0.00099 2.90406 R20 2.04326 0.00003 0.00000 -0.00005 -0.00005 2.04320 R21 2.04811 -0.00070 0.00000 0.00002 0.00002 2.04812 R22 2.64132 -0.00003 0.00000 0.00021 0.00022 2.64154 R23 2.24552 0.00000 0.00000 0.00001 0.00001 2.24553 R24 2.64207 0.00002 0.00000 -0.00007 -0.00007 2.64200 R25 2.24584 -0.00002 0.00000 0.00002 0.00002 2.24586 A1 1.87627 0.00029 0.00000 -0.00221 -0.00265 1.87362 A2 1.94304 -0.00014 0.00000 -0.00795 -0.00786 1.93519 A3 1.89655 0.00039 0.00000 0.00973 0.00986 1.90642 A4 1.93830 -0.00044 0.00000 -0.00287 -0.00279 1.93551 A5 1.91975 0.00001 0.00000 0.00227 0.00238 1.92214 A6 1.88967 -0.00009 0.00000 0.00138 0.00134 1.89101 A7 1.79048 0.00020 0.00000 -0.00797 -0.00805 1.78243 A8 1.98990 -0.00014 0.00000 0.00142 0.00154 1.99144 A9 1.78017 0.00103 0.00000 0.00483 0.00471 1.78488 A10 1.95389 0.00024 0.00000 0.00237 0.00236 1.95625 A11 1.96430 -0.00098 0.00000 -0.00025 -0.00017 1.96413 A12 1.97119 -0.00028 0.00000 -0.00082 -0.00084 1.97035 A13 1.81942 0.00038 0.00000 0.01135 0.01124 1.83066 A14 1.93307 0.00004 0.00000 0.00165 0.00175 1.93482 A15 1.94565 0.00025 0.00000 -0.01399 -0.01407 1.93158 A16 2.00622 -0.00004 0.00000 -0.00119 -0.00123 2.00499 A17 1.79696 -0.00081 0.00000 -0.00168 -0.00156 1.79540 A18 1.95494 0.00015 0.00000 0.00343 0.00340 1.95834 A19 1.94452 0.00004 0.00000 -0.00159 -0.00210 1.94242 A20 1.90713 0.00012 0.00000 0.00557 0.00566 1.91279 A21 1.94098 -0.00044 0.00000 -0.00530 -0.00524 1.93573 A22 1.87426 0.00044 0.00000 0.01266 0.01279 1.88705 A23 1.91482 0.00007 0.00000 -0.01107 -0.01097 1.90385 A24 1.87975 -0.00020 0.00000 0.00056 0.00055 1.88030 A25 2.05342 -0.00006 0.00000 -0.00228 -0.00237 2.05105 A26 2.29074 0.00040 0.00000 0.00145 0.00150 2.29224 A27 1.90516 -0.00007 0.00000 -0.00020 -0.00018 1.90498 A28 1.99550 0.00039 0.00000 0.00233 0.00223 1.99773 A29 2.36667 -0.00030 0.00000 -0.00066 -0.00063 2.36604 A30 1.90964 0.00004 0.00000 0.00024 0.00022 1.90986 A31 1.85935 0.00000 0.00000 0.00146 0.00147 1.86083 A32 1.98189 -0.00031 0.00000 0.00070 0.00077 1.98266 A33 1.87013 0.00053 0.00000 -0.00356 -0.00370 1.86644 A34 1.88158 0.00011 0.00000 0.00125 0.00122 1.88281 A35 1.90549 0.00011 0.00000 -0.00057 -0.00049 1.90501 A36 1.96184 -0.00042 0.00000 0.00074 0.00073 1.96257 A37 1.89866 0.00006 0.00000 -0.00021 -0.00024 1.89841 A38 1.99278 -0.00023 0.00000 0.00005 0.00007 1.99285 A39 1.83930 0.00026 0.00000 -0.00056 -0.00058 1.83873 A40 1.97263 0.00004 0.00000 0.00041 0.00046 1.97309 A41 1.87954 0.00003 0.00000 0.00132 0.00128 1.88082 A42 1.87271 -0.00013 0.00000 -0.00099 -0.00100 1.87171 A43 1.83859 -0.00002 0.00000 -0.00013 -0.00013 1.83846 A44 2.30053 0.00004 0.00000 0.00019 0.00019 2.30072 A45 2.14401 -0.00001 0.00000 -0.00006 -0.00006 2.14395 A46 1.84092 0.00000 0.00000 0.00006 0.00005 1.84097 A47 2.29838 0.00003 0.00000 -0.00002 -0.00001 2.29837 A48 2.14382 -0.00003 0.00000 -0.00004 -0.00003 2.14378 A49 1.93013 0.00006 0.00000 0.00001 0.00001 1.93014 D1 -1.06965 0.00040 0.00000 -0.03456 -0.03455 -1.10420 D2 3.09735 0.00005 0.00000 -0.03297 -0.03296 3.06438 D3 0.96689 -0.00023 0.00000 -0.03590 -0.03589 0.93100 D4 1.05687 -0.00005 0.00000 -0.04444 -0.04445 1.01242 D5 -1.05933 -0.00040 0.00000 -0.04284 -0.04286 -1.10219 D6 3.09340 -0.00067 0.00000 -0.04577 -0.04579 3.04761 D7 3.13645 0.00001 0.00000 -0.04136 -0.04133 3.09512 D8 1.02026 -0.00035 0.00000 -0.03976 -0.03974 0.98052 D9 -1.11020 -0.00062 0.00000 -0.04269 -0.04267 -1.15286 D10 0.17033 -0.00013 0.00000 0.05260 0.05258 0.22291 D11 2.23852 0.00052 0.00000 0.07081 0.07077 2.30929 D12 -1.97185 0.00007 0.00000 0.07180 0.07181 -1.90003 D13 -1.95914 0.00013 0.00000 0.06561 0.06563 -1.89350 D14 0.10906 0.00078 0.00000 0.08383 0.08383 0.19289 D15 2.18187 0.00033 0.00000 0.08481 0.08487 2.26674 D16 2.23248 0.00052 0.00000 0.06424 0.06420 2.29667 D17 -1.98252 0.00116 0.00000 0.08245 0.08239 -1.90013 D18 0.09030 0.00072 0.00000 0.08344 0.08343 0.17373 D19 1.01341 -0.00041 0.00000 -0.00295 -0.00310 1.01031 D20 -1.81797 -0.00158 0.00000 0.00182 0.00172 -1.81625 D21 -3.12910 -0.00032 0.00000 -0.00496 -0.00502 -3.13411 D22 0.32271 -0.00149 0.00000 -0.00019 -0.00020 0.32252 D23 -0.88659 -0.00132 0.00000 -0.00429 -0.00430 -0.89088 D24 2.56522 -0.00249 0.00000 0.00048 0.00052 2.56575 D25 -1.44452 0.00200 0.00000 -0.00112 -0.00098 -1.44550 D26 2.61743 0.00208 0.00000 -0.00153 -0.00145 2.61598 D27 0.56686 0.00219 0.00000 0.00002 0.00010 0.56696 D28 0.46199 0.00240 0.00000 -0.00785 -0.00783 0.45415 D29 -1.75925 0.00247 0.00000 -0.00826 -0.00831 -1.76756 D30 2.47337 0.00259 0.00000 -0.00671 -0.00675 2.46661 D31 2.69542 0.00165 0.00000 -0.00549 -0.00543 2.68999 D32 0.47419 0.00173 0.00000 -0.00591 -0.00590 0.46828 D33 -1.57638 0.00184 0.00000 -0.00435 -0.00435 -1.58073 D34 0.86168 -0.00047 0.00000 -0.04202 -0.04205 0.81963 D35 -1.22611 -0.00091 0.00000 -0.05587 -0.05590 -1.28201 D36 3.01879 -0.00096 0.00000 -0.05773 -0.05777 2.96102 D37 3.02880 -0.00026 0.00000 -0.03538 -0.03537 2.99343 D38 0.94101 -0.00070 0.00000 -0.04923 -0.04921 0.89179 D39 -1.09728 -0.00075 0.00000 -0.05109 -0.05109 -1.14837 D40 -1.06510 0.00016 0.00000 -0.04008 -0.04005 -1.10514 D41 3.13030 -0.00029 0.00000 -0.05393 -0.05389 3.07641 D42 1.09201 -0.00033 0.00000 -0.05579 -0.05576 1.03625 D43 -1.06670 0.00054 0.00000 0.00548 0.00563 -1.06106 D44 1.89141 0.00162 0.00000 0.02084 0.02095 1.91236 D45 3.09723 0.00024 0.00000 -0.00383 -0.00376 3.09347 D46 -0.22785 0.00132 0.00000 0.01153 0.01155 -0.21630 D47 0.96644 0.00064 0.00000 -0.00624 -0.00620 0.96024 D48 -2.35864 0.00172 0.00000 0.00912 0.00912 -2.34953 D49 2.67842 0.00134 0.00000 -0.00052 -0.00061 2.67781 D50 -1.53628 0.00131 0.00000 0.00238 0.00231 -1.53397 D51 0.64063 0.00095 0.00000 0.00116 0.00102 0.64165 D52 0.73734 0.00122 0.00000 -0.00708 -0.00708 0.73026 D53 2.80582 0.00118 0.00000 -0.00418 -0.00415 2.80167 D54 -1.30045 0.00083 0.00000 -0.00541 -0.00544 -1.30589 D55 -1.42766 0.00170 0.00000 -0.00645 -0.00646 -1.43412 D56 0.64082 0.00167 0.00000 -0.00354 -0.00353 0.63728 D57 2.81773 0.00132 0.00000 -0.00477 -0.00482 2.81291 D58 0.10123 -0.00036 0.00000 0.01066 0.01068 0.11191 D59 -2.90458 -0.00112 0.00000 -0.00054 -0.00051 -2.90510 D60 2.99740 0.00064 0.00000 0.00727 0.00726 3.00467 D61 -0.00841 -0.00011 0.00000 -0.00393 -0.00393 -0.01234 D62 2.87169 0.00112 0.00000 -0.00178 -0.00184 2.86985 D63 -0.25720 0.00099 0.00000 -0.00234 -0.00238 -0.25958 D64 0.02041 0.00003 0.00000 0.00300 0.00300 0.02342 D65 -3.10848 -0.00009 0.00000 0.00245 0.00247 -3.10602 D66 -2.97109 -0.00093 0.00000 -0.01158 -0.01154 -2.98262 D67 0.15960 -0.00097 0.00000 -0.01156 -0.01152 0.14808 D68 -0.00669 0.00015 0.00000 0.00341 0.00340 -0.00330 D69 3.12399 0.00010 0.00000 0.00344 0.00342 3.12741 D70 0.55114 -0.00187 0.00000 0.01160 0.01156 0.56270 D71 2.78381 -0.00209 0.00000 0.01181 0.01181 2.79562 D72 -1.43402 -0.00222 0.00000 0.01169 0.01169 -1.42232 D73 -1.45601 -0.00220 0.00000 0.01206 0.01202 -1.44399 D74 0.77666 -0.00243 0.00000 0.01226 0.01227 0.78894 D75 2.84202 -0.00255 0.00000 0.01214 0.01216 2.85418 D76 2.74016 -0.00216 0.00000 0.01041 0.01035 2.75051 D77 -1.31035 -0.00238 0.00000 0.01062 0.01060 -1.29975 D78 0.75500 -0.00251 0.00000 0.01050 0.01049 0.76549 D79 0.02010 -0.00012 0.00000 -0.00144 -0.00142 0.01868 D80 -3.11181 -0.00009 0.00000 -0.00146 -0.00144 -3.11325 D81 -0.02486 0.00006 0.00000 -0.00077 -0.00078 -0.02565 D82 3.10545 0.00018 0.00000 -0.00028 -0.00031 3.10514 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.118752 0.001800 NO RMS Displacement 0.023136 0.001200 NO Predicted change in Energy=-1.945741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034759 -0.161267 0.136731 2 6 0 0.048209 0.055629 1.681461 3 6 0 2.489154 0.071993 0.698498 4 6 0 1.413941 0.045766 -0.445072 5 1 0 -0.405552 -1.150956 -0.094260 6 1 0 -0.715020 0.565723 -0.289519 7 1 0 1.655567 -0.768587 -1.115625 8 1 0 1.475460 0.967872 -1.010243 9 6 0 0.957927 -1.053220 2.106031 10 6 0 2.158131 -1.098082 1.562799 11 1 0 3.487105 0.065149 0.287813 12 1 0 -0.905561 0.012920 2.184260 13 6 0 2.250684 1.289484 1.653499 14 1 0 2.660106 1.012350 2.616591 15 1 0 2.745120 2.196527 1.330870 16 6 0 0.729559 1.464943 1.784006 17 1 0 0.442403 2.033191 2.657886 18 1 0 0.384399 2.014365 0.915866 19 6 0 2.778633 -2.416068 1.844984 20 6 0 0.679367 -2.346392 2.778433 21 8 0 1.832299 -3.116478 2.598535 22 8 0 3.829299 -2.879047 1.538772 23 8 0 -0.278589 -2.746060 3.357241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562088 0.000000 3 C 2.596176 2.631482 0.000000 4 C 1.574830 2.527343 1.569880 0.000000 5 H 1.081818 2.194295 3.240894 2.205848 0.000000 6 H 1.083032 2.174276 3.389201 2.197050 1.755245 7 H 2.189620 3.329658 2.166214 1.082218 2.331867 8 H 2.207094 3.180330 2.179443 1.083274 2.977694 9 C 2.378897 1.495792 2.364722 2.814932 2.590349 10 C 2.778500 2.407675 1.491868 2.427706 3.053049 11 H 3.532367 3.710573 1.079173 2.198978 4.096055 12 H 2.231818 1.079031 3.706085 3.506358 2.606965 13 C 3.102985 2.524693 1.565624 2.578948 4.008241 14 H 3.845697 2.934585 2.143030 3.443979 4.628916 15 H 3.835738 3.461168 2.231380 3.090595 4.812834 16 C 2.437674 1.568732 2.492952 2.729694 3.414570 17 H 3.376322 2.240434 3.445967 3.810786 4.293265 18 H 2.348642 2.129743 2.872291 2.605282 3.415207 19 C 3.989666 3.686630 2.754755 3.628686 3.937030 20 C 3.501906 2.715035 3.667431 4.080810 3.295221 21 O 4.275472 3.753167 3.769343 4.408895 4.015270 22 O 4.927778 4.788457 3.348236 4.280668 4.856650 23 O 4.136701 3.280929 4.761380 5.011640 3.804383 6 7 8 9 10 6 H 0.000000 7 H 2.842978 0.000000 8 H 2.340806 1.748953 0.000000 9 C 3.340417 3.308592 3.750175 0.000000 10 C 3.801885 2.745013 3.369681 1.318182 0.000000 11 H 4.271035 2.453423 2.558627 3.309593 2.178272 12 H 2.541943 4.249631 4.097077 2.148339 3.317641 13 C 3.618639 3.501124 2.792835 2.713718 2.391080 14 H 4.476207 4.255616 3.815664 2.724824 2.411717 15 H 4.154245 3.995543 2.932991 3.788904 3.354519 16 C 2.682333 3.775448 2.934497 2.548921 2.942592 17 H 3.490026 4.853979 3.956928 3.177459 3.734677 18 H 2.181797 3.672554 2.448563 3.339986 3.640327 19 C 5.064859 3.569408 4.615369 2.289207 1.483825 20 C 4.453882 4.313482 5.096291 1.483919 2.285342 21 O 5.328067 4.397591 5.461916 2.294367 2.291907 22 O 5.988315 4.028023 5.180426 3.449666 2.442379 23 O 4.945426 5.259076 5.995406 2.441353 3.445788 11 12 13 14 15 11 H 0.000000 12 H 4.784846 0.000000 13 C 2.211975 3.445751 0.000000 14 H 2.646568 3.728237 1.082578 0.000000 15 H 2.486219 4.338650 1.082259 1.750023 0.000000 16 C 3.435415 2.223104 1.536762 2.150593 2.191582 17 H 4.331356 2.474434 2.198129 2.441727 2.662734 18 H 3.717618 2.697888 2.133677 3.012531 2.403833 19 C 3.013826 4.425875 3.747867 3.516173 4.641279 20 C 4.461179 2.903686 4.117537 3.902649 5.196238 21 O 4.266212 4.178592 4.525553 4.211034 5.537891 22 O 3.217186 5.585608 4.458905 4.203769 5.194239 23 O 5.612908 3.062833 5.058218 4.828057 6.138254 16 17 18 19 20 16 C 0.000000 17 H 1.081217 0.000000 18 H 1.083821 1.743086 0.000000 19 C 4.389153 5.090647 5.120972 0.000000 20 C 3.939249 4.387646 4.751039 2.298500 0.000000 21 O 4.782145 5.334269 5.590469 1.397842 1.398087 22 O 5.342169 6.070713 6.016712 1.188281 3.426741 23 O 4.606949 4.883664 5.390873 3.426722 1.188458 21 22 23 21 O 0.000000 22 O 2.273209 0.000000 23 O 2.273476 4.494358 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 -1.544452 0.773090 1.380721 2 6 0 -1.112117 1.291573 -0.027960 3 6 0 -1.068555 -1.339445 -0.051358 4 6 0 -1.695477 -0.791204 1.279403 5 1 0 -0.813724 1.042372 2.131622 6 1 0 -2.492194 1.222343 1.650752 7 1 0 -1.184325 -1.259758 2.110292 8 1 0 -2.737699 -1.082838 1.326351 9 6 0 0.220574 0.636764 -0.208381 10 6 0 0.265844 -0.679206 -0.146933 11 1 0 -1.042063 -2.418286 -0.047683 12 1 0 -1.049418 2.366248 -0.101777 13 6 0 -1.829048 -0.770503 -1.296001 14 1 0 -1.122916 -0.769818 -2.116581 15 1 0 -2.682161 -1.366886 -1.592326 16 6 0 -2.214260 0.679043 -0.961237 17 1 0 -2.431788 1.272606 -1.838389 18 1 0 -3.115916 0.651238 -0.360478 19 6 0 1.677174 -1.119031 -0.018720 20 6 0 1.599279 1.176395 -0.108453 21 8 0 2.432277 0.057309 -0.016754 22 8 0 2.165077 -2.198108 0.079043 23 8 0 2.012450 2.290539 -0.088322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866318 0.8015561 0.6125875 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1276877534 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699950012 A.U. after 12 cycles Convg = 0.8018D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002786836 0.001065673 -0.001870215 2 6 0.000630532 0.000710483 0.000639179 3 6 0.002158215 0.000717961 0.002251311 4 6 -0.000683954 -0.000864060 -0.000643129 5 1 0.000417442 -0.000068111 0.000045585 6 1 -0.000185513 -0.000737601 -0.000557129 7 1 0.000004654 0.000826245 -0.001041004 8 1 -0.000651132 -0.000036383 0.000570413 9 6 -0.001765237 -0.002388813 -0.002530362 10 6 -0.004763635 -0.001901024 -0.004471288 11 1 0.000548822 -0.002411359 0.001282368 12 1 -0.001687914 0.000535519 -0.003161216 13 6 0.001191390 -0.002425555 0.001543023 14 1 0.002475587 0.004471472 0.000227038 15 1 -0.002400772 -0.000450633 -0.004971727 16 6 -0.001070459 0.000207744 -0.001208747 17 1 0.002260278 -0.004566820 0.003745839 18 1 -0.001838560 0.004200165 0.004176624 19 6 0.001997282 0.001631771 0.002934542 20 6 0.000671494 0.001620240 0.003348492 21 8 0.000228626 0.000226363 0.000439241 22 8 -0.000188510 -0.000183469 -0.000366598 23 8 -0.000135472 -0.000179807 -0.000382242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971727 RMS 0.002048272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002592597 RMS 0.000967670 Search for a saddle point. Step number 117 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117 Eigenvalues --- 0.00446 0.00543 0.00649 0.01513 0.01522 Eigenvalues --- 0.02023 0.02259 0.02531 0.03158 0.03302 Eigenvalues --- 0.04557 0.04681 0.04757 0.04896 0.04950 Eigenvalues --- 0.04999 0.05253 0.05835 0.05898 0.06957 Eigenvalues --- 0.07773 0.07783 0.08282 0.08304 0.09026 Eigenvalues --- 0.09245 0.09412 0.09867 0.11009 0.11306 Eigenvalues --- 0.11690 0.13063 0.14453 0.15219 0.21424 Eigenvalues --- 0.22127 0.23102 0.23478 0.24070 0.25142 Eigenvalues --- 0.25598 0.26320 0.27496 0.27755 0.28837 Eigenvalues --- 0.29925 0.33775 0.35194 0.36240 0.36816 Eigenvalues --- 0.36991 0.37128 0.37392 0.37655 0.37806 Eigenvalues --- 0.37846 0.38054 0.38091 0.38309 0.38528 Eigenvalues --- 0.59528 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00513 -0.00297 0.00018 0.00086 0.00330 R6 R7 R8 R9 R10 1 -0.00070 0.00205 0.00272 -0.00219 -0.00068 R11 R12 R13 R14 R15 1 0.00916 -0.00137 0.00053 0.00059 -0.00007 R16 R17 R18 R19 R20 1 -0.00086 -0.00065 -0.00022 -0.00246 -0.00029 R21 R22 R23 R24 R25 1 0.00013 0.00060 0.00001 -0.00040 0.00011 A1 A2 A3 A4 A5 1 -0.01457 -0.02152 0.03147 -0.00656 0.00679 A6 A7 A8 A9 A10 1 0.00506 -0.03276 0.00970 0.00814 0.00515 A11 A12 A13 A14 A15 1 0.00788 -0.00037 0.02977 0.00386 -0.04053 A16 A17 A18 A19 A20 1 -0.00061 -0.00541 0.01124 -0.00738 0.01726 A21 A22 A23 A24 A25 1 -0.01543 0.03777 -0.03313 0.00248 -0.00572 A26 A27 A28 A29 A30 1 -0.00243 -0.00106 0.00279 -0.00057 0.00080 A31 A32 A33 A34 A35 1 0.00173 0.00875 -0.01860 0.00328 -0.00258 A36 A37 A38 A39 A40 1 0.00689 -0.00584 0.00606 -0.00437 0.00826 A41 A42 A43 A44 A45 1 -0.00074 -0.00457 -0.00031 0.00051 -0.00020 A46 A47 A48 A49 D1 1 0.00058 -0.00050 -0.00008 -0.00021 -0.11832 D2 D3 D4 D5 D6 1 -0.10825 -0.11845 -0.14847 -0.13839 -0.14859 D7 D8 D9 D10 D11 1 -0.13551 -0.12544 -0.13563 0.17468 0.22825 D12 D13 D14 D15 D16 1 0.23271 0.21424 0.26781 0.27227 0.20771 D17 D18 D19 D20 D21 1 0.26128 0.26574 -0.00524 0.03563 -0.01126 D22 D23 D24 D25 D26 1 0.02962 -0.00069 0.04019 -0.02967 -0.04059 D27 D28 D29 D30 D31 1 -0.03545 -0.06007 -0.07098 -0.06584 -0.04647 D32 D33 D34 D35 D36 1 -0.05738 -0.05224 -0.13241 -0.17354 -0.17944 D37 D38 D39 D40 D41 1 -0.11167 -0.15279 -0.15870 -0.12395 -0.16508 D42 D43 D44 D45 D46 1 -0.17098 0.01115 0.03771 -0.01455 0.01201 D47 D48 D49 D50 D51 1 -0.02437 0.00219 -0.03595 -0.02568 -0.02476 D52 D53 D54 D55 D56 1 -0.05118 -0.04091 -0.03999 -0.05314 -0.04288 D57 D58 D59 D60 D61 1 -0.04195 0.03934 0.01985 0.00701 -0.01247 D62 D63 D64 D65 D66 1 -0.02798 -0.02822 0.01094 0.01070 -0.01639 D67 D68 D69 D70 D71 1 -0.01724 0.00938 0.00853 0.07198 0.08163 D72 D73 D74 D75 D76 1 0.08038 0.08101 0.09065 0.08941 0.07425 D77 D78 D79 D80 D81 1 0.08390 0.08265 -0.00219 -0.00144 -0.00483 D82 1 -0.00462 RFO step: Lambda0=5.610565222D-03 Lambda=-8.67167135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.128 Iteration 1 RMS(Cart)= 0.02297110 RMS(Int)= 0.00048318 Iteration 2 RMS(Cart)= 0.00054751 RMS(Int)= 0.00007514 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95192 0.00200 0.00000 0.00160 0.00163 2.95354 R2 2.97600 -0.00099 0.00000 -0.00283 -0.00279 2.97321 R3 2.04434 -0.00009 0.00000 0.00007 0.00007 2.04441 R4 2.04663 -0.00016 0.00000 0.00022 0.00022 2.04685 R5 2.82664 0.00015 0.00000 0.00011 0.00011 2.82675 R6 2.03907 0.00000 0.00000 -0.00015 -0.00015 2.03893 R7 2.96447 0.00036 0.00000 -0.00040 -0.00043 2.96405 R8 2.96664 0.00138 0.00000 -0.00026 -0.00027 2.96638 R9 2.81922 0.00003 0.00000 -0.00075 -0.00076 2.81846 R10 2.03934 0.00003 0.00000 -0.00014 -0.00014 2.03920 R11 2.95860 0.00053 0.00000 0.00173 0.00173 2.96033 R12 2.04510 0.00002 0.00000 -0.00046 -0.00046 2.04464 R13 2.04709 -0.00037 0.00000 0.00015 0.00015 2.04724 R14 2.49100 0.00016 0.00000 -0.00007 -0.00009 2.49091 R15 2.80420 -0.00002 0.00000 -0.00007 -0.00008 2.80412 R16 2.80402 -0.00007 0.00000 -0.00028 -0.00027 2.80375 R17 2.04578 -0.00001 0.00000 -0.00019 -0.00019 2.04559 R18 2.04517 0.00001 0.00000 0.00004 0.00004 2.04522 R19 2.90406 0.00070 0.00000 0.00179 0.00177 2.90583 R20 2.04320 0.00003 0.00000 -0.00004 -0.00004 2.04317 R21 2.04812 -0.00063 0.00000 0.00006 0.00006 2.04818 R22 2.64154 -0.00003 0.00000 0.00025 0.00025 2.64179 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64200 0.00002 0.00000 -0.00003 -0.00003 2.64197 R25 2.24586 -0.00002 0.00000 0.00001 0.00001 2.24587 A1 1.87362 0.00030 0.00000 -0.00243 -0.00286 1.87077 A2 1.93519 -0.00012 0.00000 -0.00810 -0.00801 1.92717 A3 1.90642 0.00031 0.00000 0.00985 0.00999 1.91640 A4 1.93551 -0.00039 0.00000 -0.00282 -0.00275 1.93276 A5 1.92214 0.00000 0.00000 0.00252 0.00263 1.92477 A6 1.89101 -0.00008 0.00000 0.00120 0.00116 1.89218 A7 1.78243 0.00025 0.00000 -0.00708 -0.00715 1.77528 A8 1.99144 -0.00015 0.00000 0.00092 0.00104 1.99248 A9 1.78488 0.00094 0.00000 0.00547 0.00536 1.79023 A10 1.95625 0.00021 0.00000 0.00270 0.00268 1.95893 A11 1.96413 -0.00091 0.00000 -0.00112 -0.00103 1.96310 A12 1.97035 -0.00026 0.00000 -0.00121 -0.00122 1.96913 A13 1.83066 0.00032 0.00000 0.01214 0.01203 1.84269 A14 1.93482 0.00004 0.00000 0.00215 0.00225 1.93707 A15 1.93158 0.00026 0.00000 -0.01512 -0.01521 1.91637 A16 2.00499 -0.00005 0.00000 -0.00186 -0.00191 2.00309 A17 1.79540 -0.00071 0.00000 -0.00107 -0.00093 1.79447 A18 1.95834 0.00012 0.00000 0.00325 0.00322 1.96156 A19 1.94242 0.00004 0.00000 -0.00286 -0.00337 1.93905 A20 1.91279 0.00008 0.00000 0.00595 0.00605 1.91884 A21 1.93573 -0.00038 0.00000 -0.00537 -0.00534 1.93040 A22 1.88705 0.00037 0.00000 0.01345 0.01359 1.90064 A23 1.90385 0.00009 0.00000 -0.01119 -0.01112 1.89273 A24 1.88030 -0.00018 0.00000 0.00058 0.00057 1.88087 A25 2.05105 -0.00005 0.00000 -0.00280 -0.00288 2.04818 A26 2.29224 0.00039 0.00000 0.00281 0.00286 2.29510 A27 1.90498 -0.00006 0.00000 -0.00009 -0.00006 1.90491 A28 1.99773 0.00036 0.00000 0.00272 0.00261 2.00035 A29 2.36604 -0.00028 0.00000 -0.00073 -0.00074 2.36530 A30 1.90986 0.00004 0.00000 0.00022 0.00020 1.91007 A31 1.86083 0.00001 0.00000 0.00214 0.00215 1.86298 A32 1.98266 -0.00032 0.00000 -0.00031 -0.00025 1.98241 A33 1.86644 0.00054 0.00000 -0.00282 -0.00295 1.86349 A34 1.88281 0.00011 0.00000 0.00133 0.00131 1.88412 A35 1.90501 0.00011 0.00000 -0.00001 0.00008 1.90509 A36 1.96257 -0.00041 0.00000 -0.00019 -0.00021 1.96237 A37 1.89841 0.00007 0.00000 0.00036 0.00034 1.89876 A38 1.99285 -0.00023 0.00000 -0.00077 -0.00075 1.99210 A39 1.83873 0.00025 0.00000 -0.00017 -0.00019 1.83854 A40 1.97309 0.00001 0.00000 -0.00048 -0.00043 1.97265 A41 1.88082 0.00004 0.00000 0.00197 0.00193 1.88275 A42 1.87171 -0.00011 0.00000 -0.00073 -0.00073 1.87098 A43 1.83846 -0.00002 0.00000 -0.00018 -0.00017 1.83828 A44 2.30072 0.00003 0.00000 0.00023 0.00022 2.30095 A45 2.14395 -0.00001 0.00000 -0.00005 -0.00005 2.14390 A46 1.84097 0.00000 0.00000 -0.00005 -0.00006 1.84092 A47 2.29837 0.00003 0.00000 0.00008 0.00009 2.29846 A48 2.14378 -0.00003 0.00000 -0.00003 -0.00002 2.14376 A49 1.93014 0.00005 0.00000 0.00005 0.00005 1.93019 D1 -1.10420 0.00052 0.00000 -0.03355 -0.03355 -1.13775 D2 3.06438 0.00018 0.00000 -0.03268 -0.03268 3.03170 D3 0.93100 -0.00005 0.00000 -0.03534 -0.03533 0.89567 D4 1.01242 0.00015 0.00000 -0.04339 -0.04341 0.96901 D5 -1.10219 -0.00019 0.00000 -0.04252 -0.04254 -1.14473 D6 3.04761 -0.00042 0.00000 -0.04518 -0.04519 3.00242 D7 3.09512 0.00018 0.00000 -0.04064 -0.04062 3.05451 D8 0.98052 -0.00017 0.00000 -0.03977 -0.03975 0.94077 D9 -1.15286 -0.00039 0.00000 -0.04242 -0.04240 -1.19526 D10 0.22291 -0.00035 0.00000 0.05181 0.05178 0.27469 D11 2.30929 0.00018 0.00000 0.07061 0.07057 2.37986 D12 -1.90003 -0.00023 0.00000 0.07178 0.07179 -1.82825 D13 -1.89350 -0.00016 0.00000 0.06497 0.06498 -1.82852 D14 0.19289 0.00037 0.00000 0.08377 0.08377 0.27666 D15 2.26674 -0.00004 0.00000 0.08493 0.08499 2.35173 D16 2.29667 0.00020 0.00000 0.06363 0.06359 2.36026 D17 -1.90013 0.00074 0.00000 0.08243 0.08237 -1.81775 D18 0.17373 0.00033 0.00000 0.08360 0.08359 0.25732 D19 1.01031 -0.00038 0.00000 -0.00401 -0.00416 1.00615 D20 -1.81625 -0.00158 0.00000 -0.00350 -0.00360 -1.81984 D21 -3.13411 -0.00030 0.00000 -0.00591 -0.00597 -3.14008 D22 0.32252 -0.00149 0.00000 -0.00540 -0.00541 0.31711 D23 -0.89088 -0.00124 0.00000 -0.00623 -0.00625 -0.89713 D24 2.56575 -0.00244 0.00000 -0.00572 -0.00568 2.56006 D25 -1.44550 0.00193 0.00000 0.00317 0.00330 -1.44219 D26 2.61598 0.00205 0.00000 0.00410 0.00418 2.62016 D27 0.56696 0.00214 0.00000 0.00552 0.00560 0.57256 D28 0.45415 0.00236 0.00000 -0.00255 -0.00253 0.45162 D29 -1.76756 0.00247 0.00000 -0.00161 -0.00165 -1.76921 D30 2.46661 0.00257 0.00000 -0.00019 -0.00024 2.46638 D31 2.68999 0.00165 0.00000 -0.00083 -0.00076 2.68923 D32 0.46828 0.00176 0.00000 0.00011 0.00011 0.46840 D33 -1.58073 0.00186 0.00000 0.00153 0.00153 -1.57920 D34 0.81963 -0.00028 0.00000 -0.04260 -0.04263 0.77700 D35 -1.28201 -0.00064 0.00000 -0.05686 -0.05689 -1.33889 D36 2.96102 -0.00067 0.00000 -0.05893 -0.05897 2.90205 D37 2.99343 -0.00011 0.00000 -0.03576 -0.03575 2.95767 D38 0.89179 -0.00047 0.00000 -0.05002 -0.05001 0.84179 D39 -1.14837 -0.00050 0.00000 -0.05209 -0.05209 -1.20045 D40 -1.10514 0.00027 0.00000 -0.04105 -0.04101 -1.14616 D41 3.07641 -0.00009 0.00000 -0.05531 -0.05527 3.02114 D42 1.03625 -0.00013 0.00000 -0.05738 -0.05735 0.97890 D43 -1.06106 0.00049 0.00000 0.00687 0.00703 -1.05403 D44 1.91236 0.00152 0.00000 0.02634 0.02645 1.93881 D45 3.09347 0.00024 0.00000 -0.00337 -0.00329 3.09017 D46 -0.21630 0.00127 0.00000 0.01610 0.01613 -0.20017 D47 0.96024 0.00062 0.00000 -0.00560 -0.00556 0.95468 D48 -2.34953 0.00165 0.00000 0.01387 0.01387 -2.33566 D49 2.67781 0.00138 0.00000 0.00503 0.00494 2.68274 D50 -1.53397 0.00133 0.00000 0.00791 0.00783 -1.52614 D51 0.64165 0.00098 0.00000 0.00536 0.00522 0.64688 D52 0.73026 0.00126 0.00000 -0.00230 -0.00230 0.72797 D53 2.80167 0.00121 0.00000 0.00058 0.00060 2.80227 D54 -1.30589 0.00087 0.00000 -0.00197 -0.00201 -1.30790 D55 -1.43412 0.00172 0.00000 -0.00114 -0.00115 -1.43528 D56 0.63728 0.00167 0.00000 0.00173 0.00174 0.63903 D57 2.81291 0.00132 0.00000 -0.00081 -0.00087 2.81204 D58 0.11191 -0.00039 0.00000 0.00998 0.01000 0.12192 D59 -2.90510 -0.00111 0.00000 -0.00428 -0.00424 -2.90934 D60 3.00467 0.00063 0.00000 0.01022 0.01021 3.01488 D61 -0.01234 -0.00009 0.00000 -0.00404 -0.00404 -0.01638 D62 2.86985 0.00113 0.00000 0.00193 0.00187 2.87172 D63 -0.25958 0.00101 0.00000 0.00118 0.00114 -0.25845 D64 0.02342 0.00001 0.00000 0.00284 0.00284 0.02626 D65 -3.10602 -0.00011 0.00000 0.00209 0.00211 -3.10391 D66 -2.98262 -0.00089 0.00000 -0.01522 -0.01516 -2.99778 D67 0.14808 -0.00092 0.00000 -0.01502 -0.01497 0.13311 D68 -0.00330 0.00013 0.00000 0.00374 0.00373 0.00043 D69 3.12741 0.00009 0.00000 0.00395 0.00392 3.13133 D70 0.56270 -0.00189 0.00000 0.00612 0.00607 0.56877 D71 2.79562 -0.00214 0.00000 0.00502 0.00502 2.80064 D72 -1.42232 -0.00225 0.00000 0.00513 0.00513 -1.41719 D73 -1.44399 -0.00224 0.00000 0.00510 0.00506 -1.43893 D74 0.78894 -0.00249 0.00000 0.00399 0.00401 0.79294 D75 2.85418 -0.00259 0.00000 0.00411 0.00412 2.85829 D76 2.75051 -0.00219 0.00000 0.00356 0.00350 2.75401 D77 -1.29975 -0.00243 0.00000 0.00246 0.00244 -1.29731 D78 0.76549 -0.00254 0.00000 0.00257 0.00255 0.76804 D79 0.01868 -0.00012 0.00000 -0.00188 -0.00186 0.01682 D80 -3.11325 -0.00009 0.00000 -0.00206 -0.00203 -3.11529 D81 -0.02565 0.00007 0.00000 -0.00039 -0.00041 -0.02605 D82 3.10514 0.00018 0.00000 0.00027 0.00025 3.10539 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.126871 0.001800 NO RMS Displacement 0.022974 0.001200 NO Predicted change in Energy=-1.854903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030723 -0.176796 0.134762 2 6 0 0.047813 0.056580 1.678192 3 6 0 2.488664 0.063022 0.694100 4 6 0 1.410343 0.069688 -0.446628 5 1 0 -0.362613 -1.184212 -0.078234 6 1 0 -0.736901 0.516399 -0.305697 7 1 0 1.655331 -0.701450 -1.164959 8 1 0 1.457359 1.024035 -0.957185 9 6 0 0.953981 -1.053425 2.107512 10 6 0 2.150882 -1.105089 1.557751 11 1 0 3.486210 0.047744 0.282853 12 1 0 -0.907043 0.021182 2.179330 13 6 0 2.256361 1.281367 1.651029 14 1 0 2.661229 1.002090 2.615314 15 1 0 2.755409 2.186150 1.329076 16 6 0 0.734613 1.463311 1.776290 17 1 0 0.447441 2.035771 2.647387 18 1 0 0.392284 2.010858 0.905811 19 6 0 2.772044 -2.420443 1.849826 20 6 0 0.676050 -2.341293 2.790184 21 8 0 1.827456 -3.114043 2.612063 22 8 0 3.821897 -2.886298 1.545183 23 8 0 -0.280203 -2.735395 3.375597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562949 0.000000 3 C 2.591849 2.631774 0.000000 4 C 1.573353 2.524187 1.569739 0.000000 5 H 1.081853 2.189303 3.206536 2.202578 0.000000 6 H 1.083148 2.182435 3.407259 2.197742 1.756106 7 H 2.192559 3.352944 2.175996 1.081976 2.342248 8 H 2.201984 3.141338 2.171147 1.083355 2.993528 9 C 2.372733 1.495850 2.366313 2.827239 2.554997 10 C 2.765145 2.405594 1.491466 2.438449 3.000060 11 H 3.527204 3.710744 1.079099 2.200420 4.057282 12 H 2.233246 1.078954 3.706546 3.502611 2.616481 13 C 3.107420 2.525575 1.566539 2.565946 3.991047 14 H 3.845714 2.932939 2.145388 3.436507 4.602036 15 H 3.843492 3.462373 2.232044 3.072742 4.802283 16 C 2.443420 1.568505 2.491714 2.709273 3.413582 17 H 3.381920 2.239696 3.445818 3.790197 4.295753 18 H 2.357812 2.129421 2.869441 2.575592 3.427344 19 C 3.978806 3.685992 2.753834 3.650847 3.882236 20 C 3.497977 2.716801 3.668769 4.102312 3.262741 21 O 4.268170 3.753944 3.769552 4.434605 3.969679 22 O 4.916642 4.787686 3.346691 4.303575 4.800281 23 O 4.136627 3.283886 4.763212 5.033472 3.787071 6 7 8 9 10 6 H 0.000000 7 H 2.818557 0.000000 8 H 2.344549 1.749189 0.000000 9 C 3.338713 3.365241 3.736522 0.000000 10 C 3.800125 2.796720 3.367350 1.318135 0.000000 11 H 4.289603 2.451442 2.570423 3.309704 2.176577 12 H 2.539596 4.274602 4.053867 2.150197 3.317492 13 C 3.656990 3.496082 2.739964 2.712163 2.390606 14 H 4.507270 4.266655 3.769951 2.719872 2.412280 15 H 4.201997 3.970972 2.874445 3.787605 3.354102 16 C 2.719681 3.766279 2.861331 2.547899 2.941132 17 H 3.525885 4.846170 3.877691 3.176662 3.735508 18 H 2.230744 3.638680 2.361982 3.339074 3.636869 19 C 5.058064 3.645670 4.633804 2.289213 1.483680 20 C 4.443795 4.392178 5.096926 1.483877 2.285218 21 O 5.316894 4.485101 5.477244 2.294271 2.291741 22 O 5.982202 4.100297 5.209951 3.449722 2.442366 23 O 4.933018 5.338527 5.993784 2.441367 3.445670 11 12 13 14 15 11 H 0.000000 12 H 4.785185 0.000000 13 C 2.215008 3.445910 0.000000 14 H 2.651744 3.726235 1.082478 0.000000 15 H 2.490268 4.338614 1.082282 1.750793 0.000000 16 C 3.435909 2.221983 1.537697 2.151403 2.192285 17 H 4.333289 2.472302 2.198647 2.443436 2.662193 18 H 3.716755 2.696092 2.135952 3.014651 2.407123 19 C 3.009549 4.427842 3.742840 3.508844 4.635964 20 C 4.459955 2.908714 4.113238 3.892265 5.191947 21 O 4.263048 4.182628 4.519644 4.199731 5.531655 22 O 3.211661 5.587347 4.453261 4.196652 5.187854 23 O 5.612201 3.069642 5.053976 4.816519 6.133906 16 17 18 19 20 16 C 0.000000 17 H 1.081198 0.000000 18 H 1.083850 1.742628 0.000000 19 C 4.386351 5.088981 5.117699 0.000000 20 C 3.937819 4.385356 4.751063 2.298636 0.000000 21 O 4.779643 5.331630 5.588884 1.397975 1.398072 22 O 5.338898 6.068655 6.012751 1.188284 3.426865 23 O 4.606166 4.880962 5.392495 3.426863 1.188464 21 22 23 21 O 0.000000 22 O 2.273300 0.000000 23 O 2.273453 4.494487 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 -1.532518 0.771494 1.385168 2 6 0 -1.107053 1.295379 -0.024560 3 6 0 -1.071661 -1.336020 -0.051383 4 6 0 -1.729663 -0.784656 1.262814 5 1 0 -0.773159 1.004888 2.119542 6 1 0 -2.458538 1.244570 1.688312 7 1 0 -1.282437 -1.281316 2.113690 8 1 0 -2.783477 -1.035585 1.249886 9 6 0 0.224519 0.637841 -0.203801 10 6 0 0.264060 -0.678011 -0.137090 11 1 0 -1.044761 -2.414775 -0.046945 12 1 0 -1.044647 2.370160 -0.095926 13 6 0 -1.822137 -0.763002 -1.301374 14 1 0 -1.110959 -0.759360 -2.117444 15 1 0 -2.674631 -1.356907 -1.604468 16 6 0 -2.207596 0.686305 -0.961600 17 1 0 -2.422539 1.283087 -1.837179 18 1 0 -3.110695 0.658712 -0.362951 19 6 0 1.673748 -1.124036 -0.014018 20 6 0 1.605669 1.171697 -0.107300 21 8 0 2.433983 0.049153 -0.015675 22 8 0 2.157440 -2.205133 0.082375 23 8 0 2.023782 2.284052 -0.090156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883823 0.8009045 0.6121532 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1917660126 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700125257 A.U. after 12 cycles Convg = 0.9464D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002817727 0.000741834 -0.001846363 2 6 0.000664667 0.000570704 0.000611370 3 6 0.002061821 0.000912087 0.002063313 4 6 -0.000744235 -0.000509257 -0.000572002 5 1 -0.000126034 0.000246011 -0.000492240 6 1 0.000181777 -0.000181650 -0.000161240 7 1 -0.000003993 0.000278671 -0.000343344 8 1 -0.000545754 -0.000540451 -0.000255400 9 6 -0.001649266 -0.002296732 -0.002543599 10 6 -0.004287717 -0.001842564 -0.004171652 11 1 0.000542371 -0.002039511 0.001296549 12 1 -0.001631406 0.000241710 -0.003094516 13 6 0.000970122 -0.002610150 0.001702631 14 1 0.002495250 0.004473514 0.000243641 15 1 -0.002361147 -0.000454647 -0.004965118 16 6 -0.001240510 0.000305927 -0.001196446 17 1 0.002222160 -0.004577025 0.003775584 18 1 -0.001801081 0.004243646 0.004207745 19 6 0.001850971 0.001549937 0.002752980 20 6 0.000673545 0.001620523 0.003286536 21 8 0.000221999 0.000221744 0.000415234 22 8 -0.000177711 -0.000175980 -0.000341950 23 8 -0.000133555 -0.000178339 -0.000371714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965118 RMS 0.001993960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002615835 RMS 0.000967767 Search for a saddle point. Step number 118 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99100101103104 105106107109110 111113114115116 117118 Eigenvalues --- 0.00488 0.00554 0.00657 0.01513 0.01522 Eigenvalues --- 0.02024 0.02257 0.02531 0.03159 0.03304 Eigenvalues --- 0.04557 0.04680 0.04758 0.04893 0.04952 Eigenvalues --- 0.04999 0.05262 0.05835 0.05899 0.06957 Eigenvalues --- 0.07772 0.07782 0.08282 0.08303 0.09024 Eigenvalues --- 0.09246 0.09413 0.09868 0.11021 0.11307 Eigenvalues --- 0.11690 0.13059 0.14477 0.15250 0.21439 Eigenvalues --- 0.22125 0.23102 0.23458 0.24057 0.25055 Eigenvalues --- 0.25596 0.26306 0.27475 0.27743 0.28768 Eigenvalues --- 0.29924 0.33769 0.35194 0.36253 0.36818 Eigenvalues --- 0.36990 0.37129 0.37392 0.37656 0.37805 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59497 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00654 -0.01040 0.00025 0.00062 0.00065 R6 R7 R8 R9 R10 1 -0.00050 -0.00174 -0.00033 -0.00226 -0.00049 R11 R12 R13 R14 R15 1 0.00597 -0.00149 0.00044 -0.00025 -0.00020 R16 R17 R18 R19 R20 1 -0.00088 -0.00062 0.00014 0.00629 -0.00009 R21 R22 R23 R24 R25 1 -0.00003 0.00080 0.00002 -0.00015 0.00004 A1 A2 A3 A4 A5 1 -0.01048 -0.02719 0.03460 -0.00966 0.00962 A6 A7 A8 A9 A10 1 0.00347 -0.02428 0.00377 0.01885 0.00905 A11 A12 A13 A14 A15 1 -0.00392 -0.00452 0.03966 0.00819 -0.05062 A16 A17 A18 A19 A20 1 -0.00649 -0.00333 0.01058 -0.01280 0.02056 A21 A22 A23 A24 A25 1 -0.01779 0.04631 -0.03684 0.00127 -0.00993 A26 A27 A28 A29 A30 1 0.00870 -0.00026 0.00864 -0.00349 0.00061 A31 A32 A33 A34 A35 1 0.00674 -0.00054 -0.00941 0.00414 0.00016 A36 A37 A38 A39 A40 1 -0.00069 0.00114 -0.00281 -0.00017 -0.00179 A41 A42 A43 A44 A45 1 0.00708 -0.00275 -0.00048 0.00063 -0.00014 A46 A47 A48 A49 D1 1 -0.00011 0.00019 -0.00006 0.00007 -0.11151 D2 D3 D4 D5 D6 1 -0.10864 -0.11785 -0.14551 -0.14263 -0.15184 D7 D8 D9 D10 D11 1 -0.13635 -0.13347 -0.14268 0.17205 0.23542 D12 D13 D14 D15 D16 1 0.23888 0.21729 0.28066 0.28412 0.21293 D17 D18 D19 D20 D21 1 0.27630 0.27976 -0.01437 -0.00720 -0.02026 D22 D23 D24 D25 D26 1 -0.01309 -0.02209 -0.01492 0.01402 0.01764 D27 D28 D29 D30 D31 1 0.02263 -0.00561 -0.00199 0.00300 -0.00035 D32 D33 D34 D35 D36 1 0.00327 0.00826 -0.14214 -0.19014 -0.19666 D37 D38 D39 D40 D41 1 -0.11886 -0.16686 -0.17338 -0.13586 -0.18386 D42 D43 D44 D45 D46 1 -0.19038 0.02443 0.08177 -0.01066 0.04668 D47 D48 D49 D50 D51 1 -0.01780 0.03954 0.01672 0.02601 0.01783 D52 D53 D54 D55 D56 1 -0.00681 0.00248 -0.00570 -0.00260 0.00668 D57 D58 D59 D60 D61 1 -0.00149 0.03274 -0.00924 0.02914 -0.01283 D62 D63 D64 D65 D66 1 0.00120 -0.00089 0.00943 0.00735 -0.04431 D67 D68 D69 D70 D71 1 -0.04397 0.01148 0.01181 0.01779 0.01360 D72 D73 D74 D75 D76 1 0.01378 0.01476 0.01058 0.01075 0.00989 D77 D78 D79 D80 D81 1 0.00571 0.00588 -0.00527 -0.00557 -0.00193 D82 1 -0.00008 RFO step: Lambda0=4.880890301D-03 Lambda=-8.86875803D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02284298 RMS(Int)= 0.00048154 Iteration 2 RMS(Cart)= 0.00054426 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95354 0.00209 0.00000 0.00197 0.00200 2.95554 R2 2.97321 -0.00102 0.00000 -0.00322 -0.00317 2.97004 R3 2.04441 -0.00009 0.00000 0.00008 0.00008 2.04448 R4 2.04685 -0.00017 0.00000 0.00018 0.00018 2.04704 R5 2.82675 0.00017 0.00000 0.00015 0.00015 2.82690 R6 2.03893 0.00000 0.00000 -0.00015 -0.00015 2.03878 R7 2.96405 0.00038 0.00000 -0.00057 -0.00059 2.96345 R8 2.96638 0.00145 0.00000 -0.00014 -0.00014 2.96623 R9 2.81846 0.00003 0.00000 -0.00068 -0.00069 2.81777 R10 2.03920 0.00004 0.00000 -0.00015 -0.00015 2.03906 R11 2.96033 0.00056 0.00000 0.00174 0.00174 2.96207 R12 2.04464 0.00003 0.00000 -0.00045 -0.00045 2.04419 R13 2.04724 -0.00038 0.00000 0.00013 0.00013 2.04738 R14 2.49091 0.00016 0.00000 -0.00009 -0.00011 2.49080 R15 2.80412 -0.00001 0.00000 -0.00006 -0.00007 2.80405 R16 2.80375 -0.00007 0.00000 -0.00026 -0.00026 2.80349 R17 2.04559 0.00000 0.00000 -0.00019 -0.00019 2.04540 R18 2.04522 0.00001 0.00000 0.00005 0.00005 2.04526 R19 2.90583 0.00071 0.00000 0.00201 0.00199 2.90782 R20 2.04317 0.00003 0.00000 -0.00002 -0.00002 2.04315 R21 2.04818 -0.00067 0.00000 -0.00001 -0.00001 2.04817 R22 2.64179 -0.00003 0.00000 0.00024 0.00025 2.64204 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64197 0.00001 0.00000 -0.00004 -0.00004 2.64193 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87077 0.00032 0.00000 -0.00304 -0.00347 1.86730 A2 1.92717 -0.00009 0.00000 -0.00822 -0.00814 1.91903 A3 1.91640 0.00028 0.00000 0.01037 0.01052 1.92692 A4 1.93276 -0.00039 0.00000 -0.00294 -0.00287 1.92990 A5 1.92477 -0.00003 0.00000 0.00290 0.00301 1.92778 A6 1.89218 -0.00009 0.00000 0.00102 0.00099 1.89316 A7 1.77528 0.00029 0.00000 -0.00713 -0.00720 1.76808 A8 1.99248 -0.00016 0.00000 0.00103 0.00115 1.99363 A9 1.79023 0.00094 0.00000 0.00579 0.00568 1.79591 A10 1.95893 0.00020 0.00000 0.00276 0.00275 1.96168 A11 1.96310 -0.00093 0.00000 -0.00135 -0.00126 1.96184 A12 1.96913 -0.00025 0.00000 -0.00141 -0.00142 1.96771 A13 1.84269 0.00025 0.00000 0.01202 0.01190 1.85459 A14 1.93707 0.00003 0.00000 0.00250 0.00261 1.93968 A15 1.91637 0.00037 0.00000 -0.01528 -0.01537 1.90100 A16 2.00309 -0.00003 0.00000 -0.00202 -0.00207 2.00102 A17 1.79447 -0.00074 0.00000 -0.00098 -0.00084 1.79362 A18 1.96156 0.00010 0.00000 0.00316 0.00313 1.96469 A19 1.93905 0.00006 0.00000 -0.00386 -0.00436 1.93469 A20 1.91884 0.00004 0.00000 0.00619 0.00629 1.92514 A21 1.93040 -0.00037 0.00000 -0.00536 -0.00533 1.92506 A22 1.90064 0.00031 0.00000 0.01395 0.01411 1.91474 A23 1.89273 0.00015 0.00000 -0.01108 -0.01102 1.88171 A24 1.88087 -0.00019 0.00000 0.00037 0.00036 1.88124 A25 2.04818 -0.00003 0.00000 -0.00302 -0.00310 2.04508 A26 2.29510 0.00037 0.00000 0.00277 0.00282 2.29792 A27 1.90491 -0.00006 0.00000 -0.00007 -0.00005 1.90487 A28 2.00035 0.00035 0.00000 0.00268 0.00258 2.00293 A29 2.36530 -0.00030 0.00000 -0.00108 -0.00108 2.36422 A30 1.91007 0.00004 0.00000 0.00018 0.00017 1.91023 A31 1.86298 -0.00002 0.00000 0.00210 0.00211 1.86509 A32 1.98241 -0.00031 0.00000 -0.00031 -0.00025 1.98216 A33 1.86349 0.00057 0.00000 -0.00268 -0.00281 1.86069 A34 1.88412 0.00010 0.00000 0.00126 0.00124 1.88535 A35 1.90509 0.00011 0.00000 0.00009 0.00018 1.90527 A36 1.96237 -0.00043 0.00000 -0.00032 -0.00034 1.96203 A37 1.89876 0.00006 0.00000 0.00045 0.00044 1.89920 A38 1.99210 -0.00023 0.00000 -0.00097 -0.00095 1.99115 A39 1.83854 0.00026 0.00000 0.00001 -0.00001 1.83853 A40 1.97265 0.00002 0.00000 -0.00068 -0.00064 1.97201 A41 1.88275 0.00003 0.00000 0.00222 0.00218 1.88493 A42 1.87098 -0.00012 0.00000 -0.00079 -0.00079 1.87019 A43 1.83828 -0.00002 0.00000 -0.00015 -0.00015 1.83814 A44 2.30095 0.00003 0.00000 0.00019 0.00019 2.30114 A45 2.14390 -0.00001 0.00000 -0.00004 -0.00004 2.14386 A46 1.84092 0.00000 0.00000 -0.00004 -0.00006 1.84086 A47 2.29846 0.00003 0.00000 0.00007 0.00007 2.29853 A48 2.14376 -0.00003 0.00000 -0.00002 -0.00001 2.14375 A49 1.93019 0.00005 0.00000 0.00003 0.00002 1.93021 D1 -1.13775 0.00069 0.00000 -0.03326 -0.03327 -1.17101 D2 3.03170 0.00034 0.00000 -0.03251 -0.03251 2.99919 D3 0.89567 0.00010 0.00000 -0.03525 -0.03525 0.86042 D4 0.96901 0.00036 0.00000 -0.04348 -0.04350 0.92551 D5 -1.14473 0.00001 0.00000 -0.04272 -0.04274 -1.18747 D6 3.00242 -0.00022 0.00000 -0.04546 -0.04548 2.95695 D7 3.05451 0.00038 0.00000 -0.04079 -0.04077 3.01373 D8 0.94077 0.00003 0.00000 -0.04004 -0.04002 0.90076 D9 -1.19526 -0.00021 0.00000 -0.04278 -0.04275 -1.23802 D10 0.27469 -0.00062 0.00000 0.05143 0.05139 0.32608 D11 2.37986 -0.00016 0.00000 0.07052 0.07047 2.45033 D12 -1.82825 -0.00060 0.00000 0.07154 0.07154 -1.75671 D13 -1.82852 -0.00048 0.00000 0.06503 0.06504 -1.76347 D14 0.27666 -0.00003 0.00000 0.08412 0.08412 0.36078 D15 2.35173 -0.00047 0.00000 0.08514 0.08519 2.43693 D16 2.36026 -0.00010 0.00000 0.06376 0.06371 2.42397 D17 -1.81775 0.00036 0.00000 0.08285 0.08279 -1.73496 D18 0.25732 -0.00008 0.00000 0.08387 0.08386 0.34118 D19 1.00615 -0.00036 0.00000 -0.00441 -0.00456 1.00159 D20 -1.81984 -0.00156 0.00000 -0.00284 -0.00294 -1.82278 D21 -3.14008 -0.00027 0.00000 -0.00618 -0.00624 3.13686 D22 0.31711 -0.00147 0.00000 -0.00461 -0.00462 0.31249 D23 -0.89713 -0.00124 0.00000 -0.00691 -0.00692 -0.90405 D24 2.56006 -0.00244 0.00000 -0.00533 -0.00530 2.55476 D25 -1.44219 0.00194 0.00000 0.00479 0.00493 -1.43727 D26 2.62016 0.00203 0.00000 0.00608 0.00616 2.62632 D27 0.57256 0.00213 0.00000 0.00757 0.00764 0.58020 D28 0.45162 0.00240 0.00000 -0.00092 -0.00090 0.45072 D29 -1.76921 0.00250 0.00000 0.00038 0.00033 -1.76888 D30 2.46638 0.00259 0.00000 0.00186 0.00182 2.46820 D31 2.68923 0.00166 0.00000 0.00054 0.00060 2.68983 D32 0.46840 0.00175 0.00000 0.00183 0.00183 0.47023 D33 -1.57920 0.00185 0.00000 0.00332 0.00332 -1.57589 D34 0.77700 -0.00008 0.00000 -0.04266 -0.04269 0.73430 D35 -1.33889 -0.00037 0.00000 -0.05711 -0.05714 -1.39603 D36 2.90205 -0.00040 0.00000 -0.05907 -0.05911 2.84295 D37 2.95767 0.00007 0.00000 -0.03566 -0.03565 2.92203 D38 0.84179 -0.00023 0.00000 -0.05011 -0.05010 0.79169 D39 -1.20045 -0.00025 0.00000 -0.05207 -0.05206 -1.25251 D40 -1.14616 0.00049 0.00000 -0.04082 -0.04078 -1.18693 D41 3.02114 0.00019 0.00000 -0.05527 -0.05523 2.96591 D42 0.97890 0.00017 0.00000 -0.05722 -0.05719 0.92171 D43 -1.05403 0.00046 0.00000 0.00749 0.00765 -1.04639 D44 1.93881 0.00138 0.00000 0.02518 0.02529 1.96410 D45 3.09017 0.00026 0.00000 -0.00313 -0.00306 3.08711 D46 -0.20017 0.00118 0.00000 0.01456 0.01459 -0.18559 D47 0.95468 0.00066 0.00000 -0.00523 -0.00519 0.94949 D48 -2.33566 0.00158 0.00000 0.01246 0.01246 -2.32320 D49 2.68274 0.00134 0.00000 0.00577 0.00567 2.68842 D50 -1.52614 0.00127 0.00000 0.00854 0.00846 -1.51768 D51 0.64688 0.00094 0.00000 0.00595 0.00580 0.65268 D52 0.72797 0.00126 0.00000 -0.00140 -0.00139 0.72657 D53 2.80227 0.00120 0.00000 0.00137 0.00140 2.80367 D54 -1.30790 0.00086 0.00000 -0.00122 -0.00126 -1.30916 D55 -1.43528 0.00173 0.00000 -0.00005 -0.00006 -1.43533 D56 0.63903 0.00166 0.00000 0.00272 0.00273 0.64176 D57 2.81204 0.00133 0.00000 0.00013 0.00007 2.81212 D58 0.12192 -0.00045 0.00000 0.00970 0.00972 0.13164 D59 -2.90934 -0.00109 0.00000 -0.00325 -0.00322 -2.91256 D60 3.01488 0.00057 0.00000 0.00911 0.00910 3.02398 D61 -0.01638 -0.00007 0.00000 -0.00385 -0.00384 -0.02022 D62 2.87172 0.00113 0.00000 0.00086 0.00080 2.87252 D63 -0.25845 0.00100 0.00000 0.00020 0.00016 -0.25829 D64 0.02626 0.00001 0.00000 0.00279 0.00280 0.02906 D65 -3.10391 -0.00012 0.00000 0.00214 0.00216 -3.10175 D66 -2.99778 -0.00079 0.00000 -0.01374 -0.01369 -3.01147 D67 0.13311 -0.00084 0.00000 -0.01362 -0.01357 0.11954 D68 0.00043 0.00012 0.00000 0.00347 0.00346 0.00389 D69 3.13133 0.00007 0.00000 0.00359 0.00357 3.13490 D70 0.56877 -0.00193 0.00000 0.00456 0.00452 0.57329 D71 2.80064 -0.00217 0.00000 0.00311 0.00312 2.80376 D72 -1.41719 -0.00228 0.00000 0.00319 0.00319 -1.41401 D73 -1.43893 -0.00227 0.00000 0.00347 0.00343 -1.43549 D74 0.79294 -0.00250 0.00000 0.00202 0.00203 0.79498 D75 2.85829 -0.00262 0.00000 0.00209 0.00210 2.86040 D76 2.75401 -0.00220 0.00000 0.00204 0.00197 2.75598 D77 -1.29731 -0.00244 0.00000 0.00059 0.00057 -1.29673 D78 0.76804 -0.00255 0.00000 0.00066 0.00064 0.76869 D79 0.01682 -0.00011 0.00000 -0.00163 -0.00161 0.01521 D80 -3.11529 -0.00007 0.00000 -0.00174 -0.00172 -3.11700 D81 -0.02605 0.00007 0.00000 -0.00053 -0.00054 -0.02659 D82 3.10539 0.00018 0.00000 0.00006 0.00003 3.10542 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.130624 0.001800 NO RMS Displacement 0.022851 0.001200 NO Predicted change in Energy= 1.945382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025838 -0.192471 0.132436 2 6 0 0.047440 0.057674 1.674567 3 6 0 2.487919 0.054024 0.689529 4 6 0 1.406678 0.093068 -0.447675 5 1 0 -0.317767 -1.215908 -0.062105 6 1 0 -0.756493 0.465215 -0.322549 7 1 0 1.653899 -0.632327 -1.211116 8 1 0 1.439043 1.076007 -0.902200 9 6 0 0.950004 -1.053289 2.109249 10 6 0 2.143599 -1.111726 1.553155 11 1 0 3.484984 0.030078 0.277730 12 1 0 -0.908701 0.029618 2.173547 13 6 0 2.261947 1.273722 1.647757 14 1 0 2.663282 0.993193 2.613045 15 1 0 2.764878 2.176263 1.325471 16 6 0 0.739538 1.461708 1.768952 17 1 0 0.453032 2.037298 2.638189 18 1 0 0.399138 2.008355 0.897157 19 6 0 2.765075 -2.424735 1.854272 20 6 0 0.672422 -2.336087 2.801463 21 8 0 1.822157 -3.111626 2.624849 22 8 0 3.813919 -2.893597 1.550756 23 8 0 -0.282269 -2.724703 3.393075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564004 0.000000 3 C 2.586521 2.631777 0.000000 4 C 1.571675 2.520454 1.569663 0.000000 5 H 1.081893 2.184357 3.170103 2.199044 0.000000 6 H 1.083245 2.191089 3.423389 2.198513 1.756840 7 H 2.195477 3.374015 2.186119 1.081739 2.355474 8 H 2.196675 3.100530 2.162913 1.083424 3.007493 9 C 2.366657 1.495930 2.367896 2.839110 2.519616 10 C 2.751351 2.403356 1.491100 2.449062 2.945886 11 H 3.520868 3.710609 1.079023 2.202166 4.016078 12 H 2.234928 1.078877 3.706742 3.497972 2.626533 13 C 3.111250 2.526565 1.567460 2.552698 3.972003 14 H 3.845853 2.932331 2.147721 3.428889 4.574189 15 H 3.849978 3.463345 2.232718 3.054252 4.789039 16 C 2.449550 1.568191 2.490696 2.689180 3.411787 17 H 3.388213 2.238747 3.445493 3.769884 4.297566 18 H 2.368340 2.129135 2.868018 2.547946 3.439478 19 C 3.966979 3.685130 2.752760 3.671994 3.825922 20 C 3.493761 2.718564 3.670004 4.122721 3.230371 21 O 4.260126 3.754613 3.769620 4.459046 3.923358 22 O 4.904228 4.786616 3.344915 4.325356 4.742024 23 O 4.136390 3.286882 4.764916 5.054081 3.770409 6 7 8 9 10 6 H 0.000000 7 H 2.793589 0.000000 8 H 2.351476 1.749285 0.000000 9 C 3.336410 3.420161 3.720468 0.000000 10 C 3.796781 2.847951 3.363234 1.318076 0.000000 11 H 4.305788 2.451187 2.583036 3.309724 2.174797 12 H 2.538387 4.296630 4.008373 2.152117 3.317241 13 C 3.694153 3.489398 2.686735 2.710931 2.390255 14 H 4.537768 4.276140 3.723246 2.716104 2.413322 15 H 4.247789 3.944202 2.816189 3.786566 3.353908 16 C 2.757805 3.755242 2.788033 2.546627 2.939476 17 H 3.563758 4.835921 3.798770 3.174663 3.735193 18 H 2.281325 3.604503 2.277797 3.338605 3.634334 19 C 5.048941 3.720758 4.648838 2.289183 1.483542 20 C 4.432668 4.468432 5.093841 1.483841 2.285103 21 O 5.303808 4.570542 5.488453 2.294176 2.291604 22 O 5.973237 4.172165 5.235913 3.449733 2.442343 23 O 4.919993 5.415289 5.988129 2.441379 3.445553 11 12 13 14 15 11 H 0.000000 12 H 4.785247 0.000000 13 C 2.217982 3.446339 0.000000 14 H 2.656403 3.725681 1.082380 0.000000 15 H 2.494478 4.338491 1.082307 1.751520 0.000000 16 C 3.436682 2.220647 1.538751 2.152391 2.193004 17 H 4.335139 2.470018 2.199130 2.444584 2.662174 18 H 3.717487 2.693513 2.138491 3.016815 2.410057 19 C 3.004974 4.429720 3.738231 3.502618 4.631287 20 C 4.458529 2.913896 4.109544 3.883701 5.188278 21 O 4.259609 4.186726 4.514355 4.190128 5.526199 22 O 3.205725 5.588935 4.447986 4.190413 5.182154 23 O 5.611274 3.076678 5.050403 4.807023 6.130217 16 17 18 19 20 16 C 0.000000 17 H 1.081186 0.000000 18 H 1.083846 1.742107 0.000000 19 C 4.383437 5.086237 5.115273 0.000000 20 C 3.936221 4.381928 4.751341 2.298744 0.000000 21 O 4.777029 5.327861 5.587853 1.398106 1.398050 22 O 5.335552 6.065625 6.009747 1.188288 3.426965 23 O 4.605204 4.877210 5.394048 3.426981 1.188470 21 22 23 21 O 0.000000 22 O 2.273395 0.000000 23 O 2.273432 4.494599 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 -1.519829 0.768727 1.390173 2 6 0 -1.102077 1.299011 -0.020640 3 6 0 -1.074823 -1.332450 -0.051048 4 6 0 -1.762423 -0.777430 1.246257 5 1 0 -0.732963 0.965101 2.106254 6 1 0 -2.422338 1.263704 1.727655 7 1 0 -1.380667 -1.299560 2.113322 8 1 0 -2.823083 -0.986381 1.174520 9 6 0 0.228358 0.638975 -0.199819 10 6 0 0.262133 -0.676716 -0.128128 11 1 0 -1.047384 -2.411110 -0.045774 12 1 0 -1.040206 2.373936 -0.089074 13 6 0 -1.816383 -0.755671 -1.305777 14 1 0 -1.101148 -0.750136 -2.118152 15 1 0 -2.668935 -1.346757 -1.614259 16 6 0 -2.201055 0.693912 -0.961556 17 1 0 -2.412254 1.293723 -1.835962 18 1 0 -3.106002 0.667767 -0.365646 19 6 0 1.670097 -1.128976 -0.009832 20 6 0 1.611924 1.167000 -0.106445 21 8 0 2.435504 0.040992 -0.014968 22 8 0 2.149467 -2.212101 0.085419 23 8 0 2.034960 2.277537 -0.091950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903174 0.8003293 0.6117910 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2974878607 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699915116 A.U. after 12 cycles Convg = 0.8752D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002906070 0.000521105 -0.001985530 2 6 0.000627900 0.000416361 0.000626851 3 6 0.002144829 0.001196606 0.001817305 4 6 -0.000959351 -0.000264984 -0.000456390 5 1 -0.000679432 0.000524822 -0.001102212 6 1 0.000517817 0.000411971 0.000225774 7 1 0.000010072 -0.000374305 0.000307068 8 1 -0.000465184 -0.001058535 -0.001226006 9 6 -0.001541502 -0.002209035 -0.002517942 10 6 -0.003803477 -0.001762787 -0.003831579 11 1 0.000546796 -0.001668562 0.001311398 12 1 -0.001575424 -0.000057185 -0.003025496 13 6 0.000760957 -0.002817717 0.001924479 14 1 0.002493620 0.004473184 0.000262168 15 1 -0.002316111 -0.000471286 -0.004959699 16 6 -0.001415829 0.000454566 -0.001059829 17 1 0.002187579 -0.004593181 0.003802254 18 1 -0.001757502 0.004293134 0.004346630 19 6 0.001727690 0.001484114 0.002584100 20 6 0.000670785 0.001630154 0.003248146 21 8 0.000217589 0.000220802 0.000390499 22 8 -0.000169197 -0.000171048 -0.000317851 23 8 -0.000128693 -0.000178194 -0.000364138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959699 RMS 0.001981302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002667708 RMS 0.001003770 Search for a saddle point. Step number 119 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 23 24 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 66 67 68 72 76 80 84 85 86 90 94 95 96100104 105106110114117 118119 Eigenvalues --- 0.00514 0.00584 0.00659 0.01513 0.01522 Eigenvalues --- 0.02030 0.02257 0.02534 0.03159 0.03305 Eigenvalues --- 0.04563 0.04680 0.04759 0.04892 0.04955 Eigenvalues --- 0.05001 0.05274 0.05834 0.05899 0.06957 Eigenvalues --- 0.07770 0.07783 0.08281 0.08303 0.09022 Eigenvalues --- 0.09250 0.09418 0.09869 0.11035 0.11308 Eigenvalues --- 0.11690 0.13066 0.14494 0.15274 0.21458 Eigenvalues --- 0.22121 0.23102 0.23440 0.24038 0.24953 Eigenvalues --- 0.25593 0.26291 0.27468 0.27742 0.28694 Eigenvalues --- 0.29921 0.33765 0.35192 0.36264 0.36820 Eigenvalues --- 0.36990 0.37129 0.37394 0.37656 0.37804 Eigenvalues --- 0.37846 0.38055 0.38090 0.38309 0.38528 Eigenvalues --- 0.59467 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00518 -0.01672 0.00025 0.00031 -0.00349 R6 R7 R8 R9 R10 1 -0.00012 -0.00474 -0.00389 -0.00178 -0.00015 R11 R12 R13 R14 R15 1 0.00034 -0.00134 0.00027 -0.00154 -0.00058 R16 R17 R18 R19 R20 1 -0.00076 -0.00052 0.00068 0.01557 0.00018 R21 R22 R23 R24 R25 1 0.00018 0.00102 0.00003 0.00046 -0.00007 A1 A2 A3 A4 A5 1 -0.00357 -0.02826 0.03036 -0.01109 0.01096 A6 A7 A8 A9 A10 1 0.00148 -0.00804 -0.00489 0.02816 0.01252 A11 A12 A13 A14 A15 1 -0.01867 -0.00839 0.04541 0.01145 -0.05357 A16 A17 A18 A19 A20 1 -0.01284 -0.00135 0.00890 -0.01549 0.02018 A21 A22 A23 A24 A25 1 -0.01723 0.04614 -0.03361 -0.00041 -0.01333 A26 A27 A28 A29 A30 1 0.02494 0.00127 0.01464 -0.00520 0.00015 A31 A32 A33 A34 A35 1 0.01427 -0.01330 0.00181 0.00490 0.00563 A36 A37 A38 A39 A40 1 -0.01147 0.01044 -0.01408 0.00538 -0.01365 A41 A42 A43 A44 A45 1 0.01390 0.00076 -0.00075 0.00082 -0.00004 A46 A47 A48 A49 D1 1 -0.00136 0.00142 -0.00002 0.00062 -0.08504 D2 D3 D4 D5 D6 1 -0.09249 -0.09858 -0.11646 -0.12390 -0.12999 D7 D8 D9 D10 D11 1 -0.11344 -0.12089 -0.12698 0.14061 0.20214 D12 D13 D14 D15 D16 1 0.20348 0.18321 0.24474 0.24608 0.18143 D17 D18 D19 D20 D21 1 0.24296 0.24430 -0.02239 -0.07792 -0.02693 D22 D23 D24 D25 D26 1 -0.08246 -0.04374 -0.09927 0.06126 0.08174 D27 D28 D29 D30 D31 1 0.08494 0.05936 0.07984 0.08303 0.05342 D32 D33 D34 D35 D36 1 0.07390 0.07709 -0.13137 -0.17760 -0.18318 D37 D38 D39 D40 D41 1 -0.10920 -0.15543 -0.16101 -0.12789 -0.17412 D42 D43 D44 D45 D46 1 -0.17970 0.03737 0.14569 -0.00247 0.10585 D47 D48 D49 D50 D51 1 -0.00533 0.10299 0.07844 0.08620 0.06413 D52 D53 D54 D55 D56 1 0.04866 0.05642 0.03435 0.06024 0.06800 D57 D58 D59 D60 D61 1 0.04593 0.01965 -0.06009 0.06824 -0.01151 D62 D63 D64 D65 D66 1 0.05477 0.04968 0.00504 -0.00005 -0.09142 D67 D68 D69 D70 D71 1 -0.08884 0.01368 0.01626 -0.04787 -0.06855 D72 D73 D74 D75 D76 1 -0.06664 -0.06825 -0.08893 -0.08702 -0.07090 D77 D78 D79 D80 D81 1 -0.09157 -0.08966 -0.01036 -0.01265 0.00394 D82 1 0.00847 RFO step: Lambda0=6.836329168D-03 Lambda=-8.39088258D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.02294181 RMS(Int)= 0.00047824 Iteration 2 RMS(Cart)= 0.00054542 RMS(Int)= 0.00007426 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95554 0.00242 0.00000 -0.00177 -0.00174 2.95380 R2 2.97004 -0.00110 0.00000 0.00322 0.00326 2.97330 R3 2.04448 -0.00011 0.00000 -0.00006 -0.00006 2.04442 R4 2.04704 -0.00019 0.00000 -0.00018 -0.00018 2.04685 R5 2.82690 0.00021 0.00000 0.00014 0.00013 2.82703 R6 2.03878 0.00000 0.00000 0.00013 0.00013 2.03891 R7 2.96345 0.00045 0.00000 0.00056 0.00054 2.96399 R8 2.96623 0.00170 0.00000 0.00039 0.00038 2.96661 R9 2.81777 0.00004 0.00000 0.00068 0.00066 2.81844 R10 2.03906 0.00004 0.00000 0.00013 0.00013 2.03919 R11 2.96207 0.00068 0.00000 -0.00151 -0.00151 2.96056 R12 2.04419 0.00004 0.00000 0.00044 0.00044 2.04463 R13 2.04738 -0.00046 0.00000 -0.00011 -0.00011 2.04727 R14 2.49080 0.00019 0.00000 0.00025 0.00024 2.49104 R15 2.80405 -0.00001 0.00000 0.00012 0.00012 2.80417 R16 2.80349 -0.00008 0.00000 0.00027 0.00028 2.80376 R17 2.04540 0.00000 0.00000 0.00019 0.00019 2.04559 R18 2.04526 0.00001 0.00000 -0.00008 -0.00008 2.04518 R19 2.90782 0.00078 0.00000 -0.00231 -0.00233 2.90549 R20 2.04315 0.00003 0.00000 0.00001 0.00001 2.04316 R21 2.04817 -0.00078 0.00000 -0.00002 -0.00002 2.04815 R22 2.64204 -0.00004 0.00000 -0.00029 -0.00029 2.64175 R23 2.24554 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64193 0.00001 0.00000 -0.00002 -0.00003 2.64191 R25 2.24588 -0.00002 0.00000 0.00000 0.00000 2.24588 A1 1.86730 0.00037 0.00000 0.00363 0.00321 1.87051 A2 1.91903 -0.00006 0.00000 0.00814 0.00821 1.92724 A3 1.92692 0.00028 0.00000 -0.01042 -0.01028 1.91664 A4 1.92990 -0.00042 0.00000 0.00292 0.00299 1.93288 A5 1.92778 -0.00006 0.00000 -0.00330 -0.00320 1.92458 A6 1.89316 -0.00010 0.00000 -0.00093 -0.00097 1.89220 A7 1.76808 0.00033 0.00000 0.00648 0.00641 1.77449 A8 1.99363 -0.00016 0.00000 -0.00091 -0.00079 1.99285 A9 1.79591 0.00102 0.00000 -0.00588 -0.00600 1.78992 A10 1.96168 0.00020 0.00000 -0.00298 -0.00299 1.95869 A11 1.96184 -0.00103 0.00000 0.00190 0.00198 1.96382 A12 1.96771 -0.00026 0.00000 0.00163 0.00161 1.96932 A13 1.85459 0.00017 0.00000 -0.01221 -0.01232 1.84226 A14 1.93968 0.00000 0.00000 -0.00270 -0.00259 1.93709 A15 1.90100 0.00058 0.00000 0.01557 0.01548 1.91648 A16 2.00102 0.00001 0.00000 0.00243 0.00238 2.00339 A17 1.79362 -0.00087 0.00000 0.00082 0.00097 1.79460 A18 1.96469 0.00011 0.00000 -0.00324 -0.00327 1.96142 A19 1.93469 0.00011 0.00000 0.00484 0.00434 1.93903 A20 1.92514 0.00001 0.00000 -0.00637 -0.00626 1.91887 A21 1.92506 -0.00039 0.00000 0.00519 0.00522 1.93028 A22 1.91474 0.00026 0.00000 -0.01402 -0.01387 1.90087 A23 1.88171 0.00023 0.00000 0.01072 0.01078 1.89249 A24 1.88124 -0.00022 0.00000 -0.00024 -0.00024 1.88099 A25 2.04508 0.00001 0.00000 0.00333 0.00326 2.04834 A26 2.29792 0.00035 0.00000 -0.00421 -0.00418 2.29374 A27 1.90487 -0.00008 0.00000 -0.00010 -0.00007 1.90479 A28 2.00293 0.00037 0.00000 -0.00280 -0.00291 2.00002 A29 2.36422 -0.00034 0.00000 0.00086 0.00081 2.36503 A30 1.91023 0.00004 0.00000 -0.00014 -0.00017 1.91007 A31 1.86509 -0.00006 0.00000 -0.00262 -0.00261 1.86248 A32 1.98216 -0.00031 0.00000 0.00076 0.00082 1.98298 A33 1.86069 0.00062 0.00000 0.00270 0.00257 1.86326 A34 1.88535 0.00011 0.00000 -0.00130 -0.00132 1.88403 A35 1.90527 0.00012 0.00000 -0.00067 -0.00057 1.90470 A36 1.96203 -0.00045 0.00000 0.00090 0.00088 1.96291 A37 1.89920 0.00004 0.00000 -0.00088 -0.00089 1.89831 A38 1.99115 -0.00022 0.00000 0.00143 0.00145 1.99260 A39 1.83853 0.00028 0.00000 -0.00017 -0.00019 1.83834 A40 1.97201 0.00008 0.00000 0.00101 0.00104 1.97306 A41 1.88493 -0.00002 0.00000 -0.00228 -0.00232 1.88261 A42 1.87019 -0.00014 0.00000 0.00060 0.00061 1.87080 A43 1.83814 -0.00002 0.00000 0.00019 0.00020 1.83834 A44 2.30114 0.00003 0.00000 -0.00024 -0.00024 2.30090 A45 2.14386 -0.00001 0.00000 0.00004 0.00004 2.14390 A46 1.84086 0.00000 0.00000 0.00018 0.00017 1.84103 A47 2.29853 0.00003 0.00000 -0.00019 -0.00019 2.29834 A48 2.14375 -0.00003 0.00000 0.00001 0.00001 2.14376 A49 1.93021 0.00006 0.00000 -0.00008 -0.00008 1.93013 D1 -1.17101 0.00091 0.00000 0.03242 0.03241 -1.13860 D2 2.99919 0.00053 0.00000 0.03228 0.03227 3.03147 D3 0.86042 0.00025 0.00000 0.03479 0.03478 0.89521 D4 0.92551 0.00059 0.00000 0.04269 0.04267 0.96818 D5 -1.18747 0.00021 0.00000 0.04255 0.04253 -1.14494 D6 2.95695 -0.00007 0.00000 0.04506 0.04504 3.00199 D7 3.01373 0.00060 0.00000 0.04014 0.04016 3.05389 D8 0.90076 0.00022 0.00000 0.04000 0.04002 0.94078 D9 -1.23802 -0.00005 0.00000 0.04251 0.04253 -1.19548 D10 0.32608 -0.00094 0.00000 -0.05048 -0.05052 0.27556 D11 2.45033 -0.00053 0.00000 -0.06925 -0.06929 2.38104 D12 -1.75671 -0.00105 0.00000 -0.07028 -0.07027 -1.82698 D13 -1.76347 -0.00086 0.00000 -0.06417 -0.06416 -1.82764 D14 0.36078 -0.00045 0.00000 -0.08294 -0.08294 0.27784 D15 2.43693 -0.00096 0.00000 -0.08397 -0.08392 2.35301 D16 2.42397 -0.00042 0.00000 -0.06276 -0.06281 2.36116 D17 -1.73496 -0.00001 0.00000 -0.08153 -0.08159 -1.81655 D18 0.34118 -0.00052 0.00000 -0.08256 -0.08256 0.25862 D19 1.00159 -0.00035 0.00000 0.00503 0.00488 1.00647 D20 -1.82278 -0.00155 0.00000 0.00909 0.00899 -1.81379 D21 3.13686 -0.00024 0.00000 0.00645 0.00639 -3.13994 D22 0.31249 -0.00144 0.00000 0.01051 0.01050 0.32299 D23 -0.90405 -0.00131 0.00000 0.00777 0.00775 -0.89631 D24 2.55476 -0.00251 0.00000 0.01183 0.01185 2.56661 D25 -1.43727 0.00202 0.00000 -0.00659 -0.00646 -1.44373 D26 2.62632 0.00205 0.00000 -0.00832 -0.00825 2.61807 D27 0.58020 0.00216 0.00000 -0.00972 -0.00965 0.57056 D28 0.45072 0.00253 0.00000 -0.00145 -0.00143 0.44929 D29 -1.76888 0.00256 0.00000 -0.00318 -0.00322 -1.77210 D30 2.46820 0.00267 0.00000 -0.00458 -0.00462 2.46357 D31 2.68983 0.00170 0.00000 -0.00254 -0.00248 2.68735 D32 0.47023 0.00173 0.00000 -0.00426 -0.00426 0.46596 D33 -1.57589 0.00183 0.00000 -0.00567 -0.00567 -1.58155 D34 0.73430 0.00015 0.00000 0.04274 0.04270 0.77700 D35 -1.39603 -0.00012 0.00000 0.05699 0.05697 -1.33907 D36 2.84295 -0.00012 0.00000 0.05883 0.05880 2.90174 D37 2.92203 0.00027 0.00000 0.03575 0.03576 2.95778 D38 0.79169 0.00000 0.00000 0.05000 0.05002 0.84171 D39 -1.25251 0.00000 0.00000 0.05184 0.05185 -1.20066 D40 -1.18693 0.00082 0.00000 0.04077 0.04080 -1.14614 D41 2.96591 0.00055 0.00000 0.05503 0.05507 3.02098 D42 0.92171 0.00055 0.00000 0.05686 0.05689 0.97860 D43 -1.04639 0.00042 0.00000 -0.00847 -0.00832 -1.05470 D44 1.96410 0.00122 0.00000 -0.03191 -0.03180 1.93231 D45 3.08711 0.00030 0.00000 0.00242 0.00249 3.08960 D46 -0.18559 0.00110 0.00000 -0.02102 -0.02099 -0.20657 D47 0.94949 0.00076 0.00000 0.00450 0.00453 0.95403 D48 -2.32320 0.00156 0.00000 -0.01894 -0.01895 -2.34215 D49 2.68842 0.00126 0.00000 -0.00807 -0.00816 2.68025 D50 -1.51768 0.00117 0.00000 -0.01098 -0.01105 -1.52873 D51 0.65268 0.00085 0.00000 -0.00735 -0.00749 0.64519 D52 0.72657 0.00125 0.00000 -0.00072 -0.00072 0.72585 D53 2.80367 0.00116 0.00000 -0.00363 -0.00361 2.80006 D54 -1.30916 0.00084 0.00000 0.00000 -0.00005 -1.30921 D55 -1.43533 0.00175 0.00000 -0.00242 -0.00243 -1.43777 D56 0.64176 0.00167 0.00000 -0.00533 -0.00532 0.63644 D57 2.81212 0.00134 0.00000 -0.00170 -0.00176 2.81036 D58 0.13164 -0.00053 0.00000 -0.00929 -0.00926 0.12238 D59 -2.91256 -0.00108 0.00000 0.00798 0.00802 -2.90454 D60 3.02398 0.00049 0.00000 -0.01338 -0.01339 3.01059 D61 -0.02022 -0.00007 0.00000 0.00389 0.00389 -0.01633 D62 2.87252 0.00113 0.00000 -0.00579 -0.00582 2.86669 D63 -0.25829 0.00100 0.00000 -0.00484 -0.00487 -0.26316 D64 0.02906 0.00000 0.00000 -0.00252 -0.00251 0.02655 D65 -3.10175 -0.00013 0.00000 -0.00157 -0.00156 -3.10331 D66 -3.01147 -0.00068 0.00000 0.01889 0.01896 -2.99251 D67 0.11954 -0.00075 0.00000 0.01859 0.01864 0.13817 D68 0.00389 0.00011 0.00000 -0.00382 -0.00383 0.00006 D69 3.13490 0.00004 0.00000 -0.00413 -0.00415 3.13075 D70 0.57329 -0.00200 0.00000 -0.00225 -0.00230 0.57099 D71 2.80376 -0.00220 0.00000 -0.00029 -0.00029 2.80347 D72 -1.41401 -0.00234 0.00000 -0.00044 -0.00044 -1.41445 D73 -1.43549 -0.00231 0.00000 -0.00028 -0.00032 -1.43581 D74 0.79498 -0.00251 0.00000 0.00168 0.00169 0.79667 D75 2.86040 -0.00265 0.00000 0.00153 0.00154 2.86194 D76 2.75598 -0.00224 0.00000 0.00122 0.00116 2.75714 D77 -1.29673 -0.00244 0.00000 0.00318 0.00317 -1.29356 D78 0.76869 -0.00258 0.00000 0.00304 0.00302 0.77171 D79 0.01521 -0.00010 0.00000 0.00216 0.00217 0.01738 D80 -3.11700 -0.00005 0.00000 0.00243 0.00246 -3.11454 D81 -0.02659 0.00006 0.00000 0.00002 0.00001 -0.02658 D82 3.10542 0.00018 0.00000 -0.00082 -0.00084 3.10458 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.133046 0.001800 NO RMS Displacement 0.022948 0.001200 NO Predicted change in Energy= 1.984778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030139 -0.178611 0.136823 2 6 0 0.048680 0.057574 1.679949 3 6 0 2.489284 0.063941 0.695408 4 6 0 1.410608 0.068639 -0.445165 5 1 0 -0.360944 -1.186771 -0.074367 6 1 0 -0.737060 0.513046 -0.304856 7 1 0 1.656006 -0.702732 -1.163097 8 1 0 1.456637 1.022783 -0.956219 9 6 0 0.955490 -1.051838 2.109968 10 6 0 2.152257 -1.103831 1.559787 11 1 0 3.486747 0.049289 0.283960 12 1 0 -0.905793 0.022230 2.181797 13 6 0 2.256220 1.282962 1.651489 14 1 0 2.659454 1.003355 2.616365 15 1 0 2.756258 2.187523 1.330509 16 6 0 0.734506 1.464965 1.774860 17 1 0 0.446068 2.040243 2.643672 18 1 0 0.392939 2.009573 0.902262 19 6 0 2.771100 -2.421277 1.847362 20 6 0 0.675545 -2.341532 2.788414 21 8 0 1.825661 -3.115574 2.607867 22 8 0 3.819859 -2.888148 1.540515 23 8 0 -0.281501 -2.736056 3.372254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563084 0.000000 3 C 2.591976 2.631713 0.000000 4 C 1.573402 2.524100 1.569863 0.000000 5 H 1.081859 2.189477 3.206343 2.202713 0.000000 6 H 1.083147 2.182725 3.407568 2.197650 1.756122 7 H 2.192619 3.353278 2.176277 1.081970 2.342588 8 H 2.201952 3.140597 2.171086 1.083369 2.993893 9 C 2.372191 1.496001 2.366107 2.826889 2.553923 10 C 2.764726 2.405897 1.491452 2.438147 2.998920 11 H 3.527332 3.710682 1.079090 2.200534 4.057212 12 H 2.233613 1.078944 3.706433 3.502685 2.617025 13 C 3.107707 2.524999 1.566659 2.566241 3.990953 14 H 3.844357 2.930447 2.145118 3.436026 4.599945 15 H 3.845450 3.462625 2.232539 3.074648 4.803799 16 C 2.443192 1.568475 2.491451 2.708385 3.413408 17 H 3.381476 2.240013 3.446192 3.789258 4.295652 18 H 2.356490 2.129228 2.867566 2.572632 3.426187 19 C 3.975227 3.685689 2.753674 3.647779 3.876435 20 C 3.493873 2.716131 3.668327 4.099423 3.256270 21 O 4.263309 3.753340 3.769245 4.430855 3.961805 22 O 4.912679 4.787328 3.346559 4.300000 4.793917 23 O 4.131794 3.282878 4.762639 5.030132 3.779654 6 7 8 9 10 6 H 0.000000 7 H 2.818060 0.000000 8 H 2.344443 1.749271 0.000000 9 C 3.338407 3.365345 3.735867 0.000000 10 C 3.799913 2.796648 3.366996 1.318201 0.000000 11 H 4.289792 2.451759 2.570425 3.309690 2.176760 12 H 2.540239 4.275126 4.053311 2.150154 3.317618 13 C 3.657838 3.496445 2.739921 2.711714 2.390815 14 H 4.506688 4.266377 3.769682 2.717306 2.411190 15 H 4.204945 3.972681 2.876588 3.787318 3.354161 16 C 2.719719 3.765589 2.859334 2.548613 2.941936 17 H 3.525045 4.845550 3.875009 3.178886 3.737792 18 H 2.230162 3.635608 2.357786 3.338751 3.636045 19 C 5.054649 3.641386 4.631353 2.289271 1.483687 20 C 4.439863 4.388782 5.094212 1.483903 2.285193 21 O 5.312097 4.480040 5.474020 2.294364 2.291778 22 O 5.978212 4.094852 5.207099 3.449770 2.442346 23 O 4.928015 5.334580 5.990465 2.441332 3.445631 11 12 13 14 15 11 H 0.000000 12 H 4.785074 0.000000 13 C 2.215013 3.445141 0.000000 14 H 2.652314 3.723230 1.082480 0.000000 15 H 2.490165 4.338641 1.082265 1.750729 0.000000 16 C 3.435367 2.222085 1.537517 2.150962 2.192492 17 H 4.333344 2.472495 2.198762 2.444373 2.661404 18 H 3.714385 2.696933 2.135678 3.014583 2.408389 19 C 3.009995 4.427428 3.744977 3.511685 4.637714 20 C 4.459952 2.907918 4.114375 3.892783 5.192994 21 O 4.263345 4.181889 4.521853 4.202482 5.533578 22 O 3.212231 5.586889 4.455944 4.200927 5.190162 23 O 5.612076 3.068399 5.055053 4.817030 6.135009 16 17 18 19 20 16 C 0.000000 17 H 1.081193 0.000000 18 H 1.083833 1.742491 0.000000 19 C 4.388148 5.093628 5.116766 0.000000 20 C 3.939566 4.390166 4.750742 2.298540 0.000000 21 O 4.781825 5.337322 5.588283 1.397952 1.398036 22 O 5.340777 6.073587 6.011557 1.188284 3.426770 23 O 4.607875 4.886023 5.392284 3.426770 1.188468 21 22 23 21 O 0.000000 22 O 2.273277 0.000000 23 O 2.273423 4.494391 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 -1.527267 0.771372 1.386456 2 6 0 -1.107031 1.295225 -0.025002 3 6 0 -1.071645 -1.336111 -0.052038 4 6 0 -1.725503 -0.784709 1.264357 5 1 0 -0.764991 1.004355 2.117943 6 1 0 -2.452004 1.244532 1.693360 7 1 0 -1.276234 -1.281762 2.113919 8 1 0 -2.779515 -1.034995 1.254149 9 6 0 0.224121 0.637504 -0.207912 10 6 0 0.263988 -0.678396 -0.141055 11 1 0 -1.045314 -2.414873 -0.047991 12 1 0 -1.044533 2.369950 -0.096967 13 6 0 -1.825546 -0.762480 -1.299837 14 1 0 -1.115628 -0.756849 -2.116996 15 1 0 -2.677784 -1.356911 -1.602558 16 6 0 -2.211293 0.685948 -0.957472 17 1 0 -2.431565 1.283179 -1.831413 18 1 0 -3.111361 0.656647 -0.354386 19 6 0 1.673596 -1.123932 -0.015231 20 6 0 1.604993 1.171678 -0.108821 21 8 0 2.433518 0.049435 -0.015966 22 8 0 2.157380 -2.204852 0.082661 23 8 0 2.022660 2.284184 -0.090411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885952 0.8011585 0.6123107 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2494763330 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699891260 A.U. after 13 cycles Convg = 0.2488D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002823176 0.000745157 -0.001855345 2 6 0.000677480 0.000563930 0.000644105 3 6 0.002125507 0.000994400 0.002101569 4 6 -0.000757611 -0.000476976 -0.000557844 5 1 -0.000124885 0.000249185 -0.000500055 6 1 0.000167525 -0.000181939 -0.000140857 7 1 0.000014167 0.000276177 -0.000335080 8 1 -0.000549387 -0.000572556 -0.000282327 9 6 -0.001667967 -0.002350057 -0.002667735 10 6 -0.004419546 -0.001887810 -0.004287945 11 1 0.000542670 -0.002067643 0.001291293 12 1 -0.001652531 0.000240063 -0.003128197 13 6 0.000995221 -0.002680639 0.001775322 14 1 0.002519125 0.004516764 0.000255497 15 1 -0.002378948 -0.000457068 -0.005020657 16 6 -0.001236840 0.000304136 -0.001225245 17 1 0.002235073 -0.004604359 0.003826950 18 1 -0.001813931 0.004293633 0.004215479 19 6 0.001918441 0.001580944 0.002827270 20 6 0.000675652 0.001649063 0.003373021 21 8 0.000229487 0.000226220 0.000428000 22 8 -0.000183602 -0.000179551 -0.000354620 23 8 -0.000138279 -0.000181073 -0.000382598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005020657 RMS 0.002026269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002642811 RMS 0.000977087 Search for a saddle point. Step number 120 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99100 101103104105106 107109110111113 114115117118119 120 Eigenvalues --- 0.00508 0.00576 0.00641 0.01513 0.01523 Eigenvalues --- 0.02025 0.02267 0.02544 0.03159 0.03304 Eigenvalues --- 0.04568 0.04681 0.04758 0.04893 0.04953 Eigenvalues --- 0.05002 0.05275 0.05833 0.05896 0.06957 Eigenvalues --- 0.07771 0.07784 0.08282 0.08303 0.09023 Eigenvalues --- 0.09258 0.09414 0.09868 0.11013 0.11308 Eigenvalues --- 0.11691 0.13061 0.14459 0.15225 0.21441 Eigenvalues --- 0.22120 0.23101 0.23452 0.24054 0.25050 Eigenvalues --- 0.25595 0.26304 0.27488 0.27746 0.28764 Eigenvalues --- 0.29917 0.33770 0.35194 0.36244 0.36819 Eigenvalues --- 0.36990 0.37129 0.37393 0.37654 0.37806 Eigenvalues --- 0.37846 0.38054 0.38091 0.38309 0.38528 Eigenvalues --- 0.59495 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00451 -0.01776 0.00028 0.00025 -0.00437 R6 R7 R8 R9 R10 1 0.00002 -0.00754 -0.00563 -0.00203 0.00003 R11 R12 R13 R14 R15 1 -0.00224 -0.00134 0.00029 -0.00166 -0.00038 R16 R17 R18 R19 R20 1 -0.00070 -0.00044 0.00081 0.01869 0.00025 R21 R22 R23 R24 R25 1 0.00032 0.00102 0.00004 0.00041 -0.00009 A1 A2 A3 A4 A5 1 0.00242 -0.02878 0.02706 -0.01151 0.01025 A6 A7 A8 A9 A10 1 0.00090 -0.00298 -0.00865 0.03111 0.01321 A11 A12 A13 A14 A15 1 -0.02201 -0.00949 0.04645 0.01212 -0.05352 A16 A17 A18 A19 A20 1 -0.01475 0.00138 0.00679 -0.01308 0.01925 A21 A22 A23 A24 A25 1 -0.01705 0.04495 -0.03336 -0.00001 -0.01381 A26 A27 A28 A29 A30 1 0.02549 0.00124 0.01703 -0.00698 0.00023 A31 A32 A33 A34 A35 1 0.01606 -0.01837 0.00734 0.00547 0.00668 A36 A37 A38 A39 A40 1 -0.01484 0.01386 -0.01772 0.00698 -0.01820 A41 A42 A43 A44 A45 1 0.01660 0.00206 -0.00074 0.00073 0.00004 A46 A47 A48 A49 D1 1 -0.00134 0.00133 0.00005 0.00063 -0.07326 D2 D3 D4 D5 D6 1 -0.08288 -0.08744 -0.10246 -0.11209 -0.11665 D7 D8 D9 D10 D11 1 -0.10223 -0.11185 -0.11641 0.12484 0.18546 D12 D13 D14 D15 D16 1 0.18697 0.16507 0.22569 0.22720 0.16471 D17 D18 D19 D20 D21 1 0.22533 0.22683 -0.02270 -0.07756 -0.02818 D22 D23 D24 D25 D26 1 -0.08304 -0.04873 -0.10359 0.07677 0.10335 D27 D28 D29 D30 D31 1 0.10590 0.08105 0.10763 0.11018 0.07219 D32 D33 D34 D35 D36 1 0.09877 0.10132 -0.12151 -0.16682 -0.17298 D37 D38 D39 D40 D41 1 -0.10154 -0.14685 -0.15300 -0.12271 -0.16802 D42 D43 D44 D45 D46 1 -0.17418 0.03786 0.13632 -0.00196 0.09650 D47 D48 D49 D50 D51 1 -0.00303 0.09544 0.10291 0.10962 0.08382 D52 D53 D54 D55 D56 1 0.07056 0.07728 0.05147 0.08382 0.09054 D57 D58 D59 D60 D61 1 0.06473 0.01391 -0.05805 0.06230 -0.00966 D62 D63 D64 D65 D66 1 0.05255 0.04782 0.00366 -0.00107 -0.08397 D67 D68 D69 D70 D71 1 -0.08139 0.01205 0.01463 -0.07240 -0.09864 D72 D73 D74 D75 D76 1 -0.09603 -0.09829 -0.12453 -0.12192 -0.10022 D77 D78 D79 D80 D81 1 -0.12647 -0.12385 -0.00963 -0.01192 0.00424 D82 1 0.00846 RFO step: Lambda0=9.271528970D-03 Lambda=-7.10070806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.181 Iteration 1 RMS(Cart)= 0.02259274 RMS(Int)= 0.00047109 Iteration 2 RMS(Cart)= 0.00053264 RMS(Int)= 0.00007263 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95380 0.00209 0.00000 -0.00169 -0.00165 2.95215 R2 2.97330 -0.00100 0.00000 0.00336 0.00341 2.97671 R3 2.04442 -0.00010 0.00000 -0.00008 -0.00008 2.04434 R4 2.04685 -0.00017 0.00000 -0.00019 -0.00019 2.04666 R5 2.82703 0.00016 0.00000 0.00019 0.00019 2.82722 R6 2.03891 0.00000 0.00000 0.00011 0.00011 2.03902 R7 2.96399 0.00039 0.00000 0.00114 0.00112 2.96511 R8 2.96661 0.00146 0.00000 0.00061 0.00060 2.96721 R9 2.81844 0.00004 0.00000 0.00075 0.00073 2.81916 R10 2.03919 0.00004 0.00000 0.00010 0.00010 2.03929 R11 2.96056 0.00056 0.00000 -0.00105 -0.00104 2.95951 R12 2.04463 0.00003 0.00000 0.00046 0.00046 2.04508 R13 2.04727 -0.00039 0.00000 -0.00013 -0.00013 2.04714 R14 2.49104 0.00015 0.00000 0.00018 0.00015 2.49118 R15 2.80417 -0.00001 0.00000 0.00005 0.00005 2.80422 R16 2.80376 -0.00007 0.00000 0.00025 0.00025 2.80402 R17 2.04559 0.00000 0.00000 0.00018 0.00018 2.04577 R18 2.04518 0.00001 0.00000 -0.00010 -0.00010 2.04508 R19 2.90549 0.00072 0.00000 -0.00276 -0.00277 2.90271 R20 2.04316 0.00003 0.00000 0.00000 0.00000 2.04316 R21 2.04815 -0.00066 0.00000 -0.00007 -0.00007 2.04808 R22 2.64175 -0.00003 0.00000 -0.00026 -0.00026 2.64149 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24552 R24 2.64191 0.00002 0.00000 0.00004 0.00004 2.64194 R25 2.24588 -0.00002 0.00000 0.00000 0.00000 2.24587 A1 1.87051 0.00032 0.00000 0.00244 0.00204 1.87255 A2 1.92724 -0.00009 0.00000 0.00848 0.00856 1.93580 A3 1.91664 0.00028 0.00000 -0.01004 -0.00991 1.90672 A4 1.93288 -0.00039 0.00000 0.00303 0.00310 1.93599 A5 1.92458 -0.00002 0.00000 -0.00310 -0.00301 1.92157 A6 1.89220 -0.00009 0.00000 -0.00093 -0.00096 1.89124 A7 1.77449 0.00029 0.00000 0.00616 0.00610 1.78059 A8 1.99285 -0.00017 0.00000 -0.00028 -0.00017 1.99268 A9 1.78992 0.00095 0.00000 -0.00656 -0.00667 1.78324 A10 1.95869 0.00021 0.00000 -0.00314 -0.00316 1.95553 A11 1.96382 -0.00095 0.00000 0.00221 0.00230 1.96612 A12 1.96932 -0.00025 0.00000 0.00179 0.00179 1.97111 A13 1.84226 0.00024 0.00000 -0.01267 -0.01277 1.82949 A14 1.93709 0.00003 0.00000 -0.00284 -0.00274 1.93435 A15 1.91648 0.00039 0.00000 0.01599 0.01589 1.93237 A16 2.00339 -0.00003 0.00000 0.00276 0.00270 2.00609 A17 1.79460 -0.00075 0.00000 0.00023 0.00038 1.79498 A18 1.96142 0.00011 0.00000 -0.00291 -0.00293 1.95849 A19 1.93903 0.00006 0.00000 0.00411 0.00362 1.94265 A20 1.91887 0.00005 0.00000 -0.00634 -0.00624 1.91263 A21 1.93028 -0.00037 0.00000 0.00540 0.00542 1.93570 A22 1.90087 0.00030 0.00000 -0.01414 -0.01400 1.88687 A23 1.89249 0.00016 0.00000 0.01116 0.01123 1.90372 A24 1.88099 -0.00020 0.00000 -0.00042 -0.00042 1.88057 A25 2.04834 -0.00003 0.00000 0.00344 0.00337 2.05171 A26 2.29374 0.00038 0.00000 -0.00361 -0.00357 2.29017 A27 1.90479 -0.00006 0.00000 -0.00001 0.00001 1.90480 A28 2.00002 0.00036 0.00000 -0.00327 -0.00337 1.99665 A29 2.36503 -0.00030 0.00000 0.00147 0.00146 2.36649 A30 1.91007 0.00004 0.00000 -0.00015 -0.00017 1.90990 A31 1.86248 -0.00001 0.00000 -0.00301 -0.00300 1.85948 A32 1.98298 -0.00032 0.00000 0.00165 0.00171 1.98470 A33 1.86326 0.00057 0.00000 0.00191 0.00179 1.86505 A34 1.88403 0.00010 0.00000 -0.00148 -0.00149 1.88254 A35 1.90470 0.00012 0.00000 -0.00081 -0.00072 1.90398 A36 1.96291 -0.00043 0.00000 0.00142 0.00140 1.96431 A37 1.89831 0.00007 0.00000 -0.00142 -0.00143 1.89688 A38 1.99260 -0.00023 0.00000 0.00205 0.00207 1.99467 A39 1.83834 0.00027 0.00000 -0.00044 -0.00047 1.83787 A40 1.97306 0.00002 0.00000 0.00173 0.00177 1.97483 A41 1.88261 0.00002 0.00000 -0.00273 -0.00277 1.87984 A42 1.87080 -0.00011 0.00000 0.00041 0.00041 1.87121 A43 1.83834 -0.00002 0.00000 0.00015 0.00015 1.83850 A44 2.30090 0.00003 0.00000 -0.00019 -0.00019 2.30071 A45 2.14390 -0.00001 0.00000 0.00004 0.00003 2.14393 A46 1.84103 -0.00001 0.00000 0.00010 0.00009 1.84112 A47 2.29834 0.00003 0.00000 -0.00011 -0.00010 2.29824 A48 2.14376 -0.00002 0.00000 0.00000 0.00000 2.14376 A49 1.93013 0.00005 0.00000 -0.00005 -0.00005 1.93008 D1 -1.13860 0.00069 0.00000 0.03209 0.03208 -1.10652 D2 3.03147 0.00033 0.00000 0.03203 0.03202 3.06349 D3 0.89521 0.00010 0.00000 0.03441 0.03440 0.92960 D4 0.96818 0.00036 0.00000 0.04220 0.04218 1.01036 D5 -1.14494 0.00001 0.00000 0.04214 0.04212 -1.10281 D6 3.00199 -0.00023 0.00000 0.04451 0.04450 3.04649 D7 3.05389 0.00037 0.00000 0.04002 0.04003 3.09392 D8 0.94078 0.00002 0.00000 0.03996 0.03997 0.98075 D9 -1.19548 -0.00022 0.00000 0.04233 0.04235 -1.15314 D10 0.27556 -0.00062 0.00000 -0.05005 -0.05007 0.22549 D11 2.38104 -0.00017 0.00000 -0.06931 -0.06934 2.31170 D12 -1.82698 -0.00061 0.00000 -0.07046 -0.07044 -1.89742 D13 -1.82764 -0.00049 0.00000 -0.06366 -0.06364 -1.89128 D14 0.27784 -0.00004 0.00000 -0.08291 -0.08291 0.19493 D15 2.35301 -0.00048 0.00000 -0.08406 -0.08401 2.26900 D16 2.36116 -0.00011 0.00000 -0.06244 -0.06248 2.29868 D17 -1.81655 0.00034 0.00000 -0.08169 -0.08175 -1.89830 D18 0.25862 -0.00010 0.00000 -0.08285 -0.08285 0.17577 D19 1.00647 -0.00036 0.00000 0.00480 0.00465 1.01112 D20 -1.81379 -0.00159 0.00000 0.00537 0.00527 -1.80852 D21 -3.13994 -0.00027 0.00000 0.00667 0.00661 -3.13333 D22 0.32299 -0.00150 0.00000 0.00724 0.00723 0.33021 D23 -0.89631 -0.00125 0.00000 0.00834 0.00832 -0.88799 D24 2.56661 -0.00248 0.00000 0.00891 0.00894 2.57556 D25 -1.44373 0.00195 0.00000 -0.00862 -0.00849 -1.45222 D26 2.61807 0.00205 0.00000 -0.01134 -0.01127 2.60680 D27 0.57056 0.00214 0.00000 -0.01266 -0.01259 0.55797 D28 0.44929 0.00242 0.00000 -0.00409 -0.00407 0.44522 D29 -1.77210 0.00251 0.00000 -0.00681 -0.00685 -1.77895 D30 2.46357 0.00261 0.00000 -0.00813 -0.00817 2.45541 D31 2.68735 0.00167 0.00000 -0.00498 -0.00492 2.68243 D32 0.46596 0.00177 0.00000 -0.00770 -0.00770 0.45826 D33 -1.58155 0.00186 0.00000 -0.00902 -0.00902 -1.59057 D34 0.77700 -0.00008 0.00000 0.04247 0.04244 0.81944 D35 -1.33907 -0.00038 0.00000 0.05708 0.05705 -1.28202 D36 2.90174 -0.00039 0.00000 0.05915 0.05911 2.96086 D37 2.95778 0.00006 0.00000 0.03575 0.03576 2.99355 D38 0.84171 -0.00024 0.00000 0.05035 0.05038 0.89209 D39 -1.20066 -0.00025 0.00000 0.05242 0.05244 -1.14822 D40 -1.14614 0.00050 0.00000 0.04150 0.04154 -1.10460 D41 3.02098 0.00020 0.00000 0.05611 0.05615 3.07713 D42 0.97860 0.00018 0.00000 0.05818 0.05822 1.03682 D43 -1.05470 0.00046 0.00000 -0.00831 -0.00815 -1.06286 D44 1.93231 0.00142 0.00000 -0.02703 -0.02692 1.90538 D45 3.08960 0.00027 0.00000 0.00275 0.00283 3.09243 D46 -0.20657 0.00122 0.00000 -0.01597 -0.01594 -0.22251 D47 0.95403 0.00068 0.00000 0.00464 0.00468 0.95870 D48 -2.34215 0.00163 0.00000 -0.01408 -0.01409 -2.35625 D49 2.68025 0.00134 0.00000 -0.01199 -0.01208 2.66817 D50 -1.52873 0.00128 0.00000 -0.01485 -0.01493 -1.54366 D51 0.64519 0.00093 0.00000 -0.01052 -0.01066 0.63453 D52 0.72585 0.00128 0.00000 -0.00400 -0.00400 0.72185 D53 2.80006 0.00121 0.00000 -0.00687 -0.00685 2.79321 D54 -1.30921 0.00086 0.00000 -0.00253 -0.00258 -1.31179 D55 -1.43777 0.00174 0.00000 -0.00590 -0.00590 -1.44367 D56 0.63644 0.00168 0.00000 -0.00876 -0.00875 0.62769 D57 2.81036 0.00133 0.00000 -0.00443 -0.00448 2.80588 D58 0.12238 -0.00045 0.00000 -0.00882 -0.00879 0.11358 D59 -2.90454 -0.00112 0.00000 0.00484 0.00487 -2.89966 D60 3.01059 0.00060 0.00000 -0.01009 -0.01009 3.00050 D61 -0.01633 -0.00007 0.00000 0.00357 0.00357 -0.01275 D62 2.86669 0.00115 0.00000 -0.00244 -0.00248 2.86421 D63 -0.26316 0.00103 0.00000 -0.00170 -0.00174 -0.26490 D64 0.02655 0.00000 0.00000 -0.00246 -0.00245 0.02410 D65 -3.10331 -0.00012 0.00000 -0.00172 -0.00170 -3.10501 D66 -2.99251 -0.00083 0.00000 0.01489 0.01496 -2.97756 D67 0.13817 -0.00087 0.00000 0.01471 0.01476 0.15294 D68 0.00006 0.00011 0.00000 -0.00336 -0.00337 -0.00331 D69 3.13075 0.00007 0.00000 -0.00354 -0.00357 3.12718 D70 0.57099 -0.00194 0.00000 0.00090 0.00085 0.57184 D71 2.80347 -0.00218 0.00000 0.00379 0.00379 2.80726 D72 -1.41445 -0.00229 0.00000 0.00353 0.00353 -1.41092 D73 -1.43581 -0.00229 0.00000 0.00382 0.00378 -1.43203 D74 0.79667 -0.00253 0.00000 0.00671 0.00672 0.80339 D75 2.86194 -0.00264 0.00000 0.00645 0.00646 2.86840 D76 2.75714 -0.00222 0.00000 0.00531 0.00525 2.76239 D77 -1.29356 -0.00246 0.00000 0.00820 0.00819 -1.28537 D78 0.77171 -0.00258 0.00000 0.00794 0.00793 0.77964 D79 0.01738 -0.00011 0.00000 0.00175 0.00176 0.01914 D80 -3.11454 -0.00008 0.00000 0.00191 0.00194 -3.11260 D81 -0.02658 0.00007 0.00000 0.00026 0.00024 -0.02634 D82 3.10458 0.00018 0.00000 -0.00040 -0.00042 3.10416 Item Value Threshold Converged? Maximum Force 0.002643 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.125169 0.001800 NO RMS Displacement 0.022594 0.001200 NO Predicted change in Energy= 6.292918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034934 -0.164225 0.140434 2 6 0 0.049720 0.057275 1.684543 3 6 0 2.489798 0.073762 0.700066 4 6 0 1.413303 0.045285 -0.442656 5 1 0 -0.403698 -1.155295 -0.087870 6 1 0 -0.716780 0.560403 -0.287338 7 1 0 1.655777 -0.768969 -1.113015 8 1 0 1.472735 0.967402 -1.008084 9 6 0 0.960639 -1.051113 2.108827 10 6 0 2.160239 -1.096882 1.564104 11 1 0 3.487134 0.068706 0.287941 12 1 0 -0.902675 0.014617 2.189888 13 6 0 2.250510 1.290668 1.656397 14 1 0 2.653338 1.008592 2.620831 15 1 0 2.749836 2.197318 1.340418 16 6 0 0.729727 1.468135 1.779596 17 1 0 0.437933 2.044937 2.646277 18 1 0 0.389062 2.009378 0.904601 19 6 0 2.777871 -2.417392 1.840703 20 6 0 0.679654 -2.346390 2.776169 21 8 0 1.830724 -3.118350 2.592674 22 8 0 3.827011 -2.881804 1.531452 23 8 0 -0.279039 -2.746304 3.353600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562211 0.000000 3 C 2.596940 2.631244 0.000000 4 C 1.575207 2.526752 1.570181 0.000000 5 H 1.081817 2.194849 3.240947 2.206525 0.000000 6 H 1.083046 2.174621 3.390269 2.196980 1.755399 7 H 2.189829 3.329929 2.166344 1.082212 2.332724 8 H 2.207428 3.178607 2.179630 1.083301 2.978865 9 C 2.377458 1.496100 2.363954 2.813727 2.588000 10 C 2.777673 2.408500 1.491837 2.426838 3.050606 11 H 3.532843 3.710315 1.079144 2.198886 4.096094 12 H 2.232761 1.079004 3.705663 3.506420 2.608803 13 C 3.104531 2.522999 1.566106 2.580295 4.008743 14 H 3.841181 2.925826 2.142426 3.442470 4.622221 15 H 3.843409 3.462489 2.233195 3.097890 4.819211 16 C 2.436424 1.569067 2.491487 2.725836 3.413864 17 H 3.373907 2.241972 3.447233 3.806765 4.292480 18 H 2.342707 2.129358 2.863832 2.592650 3.410076 19 C 3.984915 3.686620 2.754975 3.624990 3.928697 20 C 3.495651 2.714050 3.666601 4.076663 3.285586 21 O 4.268608 3.752502 3.769075 4.404095 4.003941 22 O 4.922884 4.788481 3.348837 4.276791 4.847879 23 O 4.129305 3.279312 4.760302 5.006850 3.793490 6 7 8 9 10 6 H 0.000000 7 H 2.842182 0.000000 8 H 2.340747 1.749142 0.000000 9 C 3.339509 3.308033 3.748570 0.000000 10 C 3.801534 2.743897 3.368988 1.318278 0.000000 11 H 4.271487 2.453211 2.558347 3.309501 2.178953 12 H 2.543439 4.250746 4.096022 2.148090 3.317902 13 C 3.621629 3.502207 2.794440 2.711531 2.391038 14 H 4.473925 4.253992 3.816352 2.714730 2.406831 15 H 4.164913 4.001894 2.942642 3.787345 3.354014 16 C 2.681151 3.772187 2.928131 2.551142 2.944845 17 H 3.484723 4.851132 3.947942 3.185530 3.742788 18 H 2.177873 3.659857 2.432782 3.338183 3.636050 19 C 5.060475 3.563824 4.612569 2.289310 1.483821 20 C 4.447982 4.308923 5.092226 1.483927 2.285280 21 O 5.321416 4.391165 5.457745 2.294477 2.291914 22 O 5.983546 4.021384 5.177668 3.449765 2.442364 23 O 4.937849 5.253952 5.990377 2.441298 3.445717 11 12 13 14 15 11 H 0.000000 12 H 4.784428 0.000000 13 C 2.212488 3.443180 0.000000 14 H 2.649712 3.717381 1.082575 0.000000 15 H 2.486424 4.338965 1.082212 1.749811 0.000000 16 C 3.433180 2.223914 1.536051 2.149217 2.192128 17 H 4.331843 2.475423 2.198685 2.445951 2.659583 18 H 3.707361 2.701780 2.132306 3.012302 2.408010 19 C 3.015760 4.425270 3.749906 3.515889 4.641834 20 C 4.461604 2.902041 4.116998 3.895569 5.195413 21 O 4.267647 4.177223 4.526840 4.208222 5.537981 22 O 3.219836 5.585044 4.462117 4.207069 5.195602 23 O 5.613074 3.060365 5.057298 4.820272 6.137294 16 17 18 19 20 16 C 0.000000 17 H 1.081194 0.000000 18 H 1.083795 1.742723 0.000000 19 C 4.392716 5.102611 5.116541 0.000000 20 C 3.942876 4.399892 4.749728 2.298402 0.000000 21 O 4.786349 5.348109 5.587627 1.397816 1.398055 22 O 5.345719 6.082882 6.011331 1.188280 3.426638 23 O 4.610488 4.895952 5.390776 3.426622 1.188465 21 22 23 21 O 0.000000 22 O 2.273171 0.000000 23 O 2.273440 4.494244 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 -1.537262 0.773284 1.382306 2 6 0 -1.112816 1.290847 -0.029245 3 6 0 -1.068192 -1.339916 -0.052425 4 6 0 -1.690175 -0.791194 1.280807 5 1 0 -0.802246 1.041981 2.129221 6 1 0 -2.483448 1.222611 1.657671 7 1 0 -1.176516 -1.260441 2.109749 8 1 0 -2.732554 -1.081815 1.331073 9 6 0 0.219621 0.635901 -0.213562 10 6 0 0.266149 -0.680068 -0.150971 11 1 0 -1.043167 -2.418763 -0.048665 12 1 0 -1.049897 2.365324 -0.105345 13 6 0 -1.831227 -0.769712 -1.295540 14 1 0 -1.123315 -0.761442 -2.114540 15 1 0 -2.680734 -1.368525 -1.597109 16 6 0 -2.221345 0.676204 -0.954094 17 1 0 -2.452835 1.271322 -1.826577 18 1 0 -3.116031 0.640791 -0.343443 19 6 0 1.677664 -1.118364 -0.019642 20 6 0 1.597613 1.176835 -0.110771 21 8 0 2.431605 0.058690 -0.017146 22 8 0 2.166430 -2.196864 0.080130 23 8 0 2.009535 2.291431 -0.089635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871857 0.8018755 0.6128217 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2366960171 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699275079 A.U. after 12 cycles Convg = 0.8716D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002825466 0.001123346 -0.001976424 2 6 0.000613205 0.000684419 0.000623900 3 6 0.002265169 0.000824027 0.002223313 4 6 -0.000749121 -0.000874500 -0.000649338 5 1 0.000443813 -0.000064920 0.000034449 6 1 -0.000219901 -0.000776448 -0.000541490 7 1 0.000023507 0.000840071 -0.001055238 8 1 -0.000673092 -0.000107236 0.000534010 9 6 -0.001786021 -0.002444273 -0.002594846 10 6 -0.004926313 -0.001884798 -0.004501791 11 1 0.000575135 -0.002483484 0.001321960 12 1 -0.001748002 0.000554296 -0.003249813 13 6 0.001253715 -0.002577054 0.001726107 14 1 0.002568137 0.004610413 0.000276456 15 1 -0.002454691 -0.000438341 -0.005166707 16 6 -0.001058615 0.000159300 -0.001295615 17 1 0.002304919 -0.004680251 0.003925894 18 1 -0.001891686 0.004369410 0.004253837 19 6 0.002062612 0.001653460 0.002983524 20 6 0.000669800 0.001647626 0.003450081 21 8 0.000235754 0.000230746 0.000449383 22 8 -0.000191867 -0.000185463 -0.000379590 23 8 -0.000141924 -0.000180346 -0.000392060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166707 RMS 0.002108293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002684992 RMS 0.000998256 Search for a saddle point. Step number 121 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102 103104105106107 108109110111112 113114115116117 118119120121 Eigenvalues --- 0.00492 0.00535 0.00669 0.01513 0.01524 Eigenvalues --- 0.02019 0.02267 0.02554 0.03159 0.03303 Eigenvalues --- 0.04570 0.04681 0.04758 0.04898 0.04950 Eigenvalues --- 0.05007 0.05272 0.05832 0.05897 0.06957 Eigenvalues --- 0.07772 0.07785 0.08282 0.08303 0.09024 Eigenvalues --- 0.09275 0.09416 0.09869 0.11000 0.11322 Eigenvalues --- 0.11690 0.13069 0.14432 0.15194 0.21414 Eigenvalues --- 0.22119 0.23101 0.23449 0.24078 0.25135 Eigenvalues --- 0.25595 0.26317 0.27527 0.27743 0.28825 Eigenvalues --- 0.29915 0.33786 0.35197 0.36230 0.36818 Eigenvalues --- 0.36991 0.37128 0.37392 0.37652 0.37807 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59529 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00612 -0.01069 0.00025 0.00064 0.00055 R6 R7 R8 R9 R10 1 -0.00048 -0.00192 -0.00062 -0.00224 -0.00048 R11 R12 R13 R14 R15 1 0.00590 -0.00151 0.00045 -0.00011 -0.00019 R16 R17 R18 R19 R20 1 -0.00092 -0.00061 0.00015 0.00663 -0.00008 R21 R22 R23 R24 R25 1 0.00000 0.00079 0.00002 -0.00013 0.00004 A1 A2 A3 A4 A5 1 -0.00756 -0.02787 0.03372 -0.01012 0.00895 A6 A7 A8 A9 A10 1 0.00371 -0.02329 0.00273 0.01967 0.00924 A11 A12 A13 A14 A15 1 -0.00496 -0.00440 0.04073 0.00759 -0.05034 A16 A17 A18 A19 A20 1 -0.00634 -0.00404 0.01067 -0.00957 0.01996 A21 A22 A23 A24 A25 1 -0.01805 0.04562 -0.03750 0.00140 -0.00962 A26 A27 A28 A29 A30 1 0.00908 -0.00036 0.00956 -0.00321 0.00072 A31 A32 A33 A34 A35 1 0.00680 -0.00110 -0.00853 0.00427 -0.00032 A36 A37 A38 A39 A40 1 -0.00067 0.00177 -0.00327 -0.00004 -0.00248 A41 A42 A43 A44 A45 1 0.00747 -0.00264 -0.00053 0.00068 -0.00014 A46 A47 A48 A49 D1 1 -0.00008 0.00020 -0.00010 0.00013 -0.11081 D2 D3 D4 D5 D6 1 -0.10825 -0.11746 -0.14465 -0.14208 -0.15130 D7 D8 D9 D10 D11 1 -0.13582 -0.13325 -0.14247 0.17160 0.23532 D12 D13 D14 D15 D16 1 0.23854 0.21661 0.28032 0.28355 0.21264 D17 D18 D19 D20 D21 1 0.27636 0.27958 -0.01381 -0.00934 -0.02018 D22 D23 D24 D25 D26 1 -0.01571 -0.02254 -0.01807 0.01440 0.01878 D27 D28 D29 D30 D31 1 0.02380 -0.00399 0.00039 0.00541 0.00074 D32 D33 D34 D35 D36 1 0.00512 0.01014 -0.14187 -0.19006 -0.19666 D37 D38 D39 D40 D41 1 -0.11892 -0.16711 -0.17371 -0.13640 -0.18459 D42 D43 D44 D45 D46 1 -0.19119 0.02371 0.08402 -0.01104 0.04927 D47 D48 D49 D50 D51 1 -0.01789 0.04242 0.01937 0.02852 0.02055 D52 D53 D54 D55 D56 1 -0.00519 0.00395 -0.00401 -0.00078 0.00837 D57 D58 D59 D60 D61 1 0.00041 0.03240 -0.01159 0.03101 -0.01298 D62 D63 D64 D65 D66 1 0.00365 0.00132 0.00934 0.00701 -0.04705 D67 D68 D69 D70 D71 1 -0.04656 0.01182 0.01231 0.01617 0.01136 D72 D73 D74 D75 D76 1 0.01154 0.01283 0.00803 0.00820 0.00813 D77 D78 D79 D80 D81 1 0.00332 0.00349 -0.00567 -0.00611 -0.00162 D82 1 0.00045 RFO step: Lambda0=5.345953414D-03 Lambda=-9.20975577D-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)= 0.02331715 RMS(Int)= 0.00046586 Iteration 2 RMS(Cart)= 0.00052838 RMS(Int)= 0.00007569 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95215 0.00209 0.00000 -0.00178 -0.00177 2.95038 R2 2.97671 -0.00100 0.00000 0.00201 0.00204 2.97875 R3 2.04434 -0.00010 0.00000 -0.00007 -0.00007 2.04427 R4 2.04666 -0.00017 0.00000 -0.00022 -0.00022 2.04644 R5 2.82722 0.00015 0.00000 -0.00075 -0.00075 2.82647 R6 2.03902 0.00000 0.00000 0.00019 0.00019 2.03921 R7 2.96511 0.00038 0.00000 -0.00006 -0.00008 2.96502 R8 2.96721 0.00148 0.00000 -0.00048 -0.00047 2.96674 R9 2.81916 0.00005 0.00000 0.00062 0.00062 2.81978 R10 2.03929 0.00004 0.00000 0.00019 0.00019 2.03947 R11 2.95951 0.00056 0.00000 -0.00247 -0.00247 2.95705 R12 2.04508 0.00003 0.00000 0.00043 0.00043 2.04552 R13 2.04714 -0.00041 0.00000 -0.00015 -0.00015 2.04699 R14 2.49118 0.00016 0.00000 -0.00016 -0.00017 2.49101 R15 2.80422 -0.00002 0.00000 0.00003 0.00003 2.80424 R16 2.80402 -0.00007 0.00000 0.00026 0.00026 2.80427 R17 2.04577 0.00000 0.00000 0.00019 0.00019 2.04597 R18 2.04508 0.00001 0.00000 0.00003 0.00003 2.04511 R19 2.90271 0.00073 0.00000 -0.00038 -0.00041 2.90230 R20 2.04316 0.00003 0.00000 0.00006 0.00006 2.04322 R21 2.04808 -0.00066 0.00000 -0.00001 -0.00001 2.04807 R22 2.64149 -0.00002 0.00000 -0.00020 -0.00019 2.64130 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64194 0.00002 0.00000 0.00011 0.00011 2.64205 R25 2.24587 -0.00002 0.00000 -0.00003 -0.00003 2.24585 A1 1.87255 0.00030 0.00000 0.00357 0.00312 1.87567 A2 1.93580 -0.00013 0.00000 0.00741 0.00751 1.94331 A3 1.90672 0.00033 0.00000 -0.01001 -0.00987 1.89686 A4 1.93599 -0.00040 0.00000 0.00251 0.00259 1.93858 A5 1.92157 0.00001 0.00000 -0.00237 -0.00226 1.91931 A6 1.89124 -0.00009 0.00000 -0.00134 -0.00139 1.88985 A7 1.78059 0.00025 0.00000 0.00889 0.00880 1.78939 A8 1.99268 -0.00017 0.00000 -0.00215 -0.00203 1.99065 A9 1.78324 0.00100 0.00000 -0.00396 -0.00407 1.77917 A10 1.95553 0.00023 0.00000 -0.00207 -0.00207 1.95346 A11 1.96612 -0.00097 0.00000 -0.00079 -0.00071 1.96540 A12 1.97111 -0.00026 0.00000 0.00061 0.00060 1.97171 A13 1.82949 0.00030 0.00000 -0.01034 -0.01045 1.81904 A14 1.93435 0.00004 0.00000 -0.00165 -0.00155 1.93279 A15 1.93237 0.00033 0.00000 0.01352 0.01343 1.94580 A16 2.00609 -0.00004 0.00000 0.00083 0.00080 2.00689 A17 1.79498 -0.00076 0.00000 0.00152 0.00162 1.79660 A18 1.95849 0.00012 0.00000 -0.00334 -0.00337 1.95512 A19 1.94265 0.00004 0.00000 0.00250 0.00199 1.94464 A20 1.91263 0.00010 0.00000 -0.00559 -0.00550 1.90713 A21 1.93570 -0.00040 0.00000 0.00505 0.00511 1.94082 A22 1.88687 0.00036 0.00000 -0.01256 -0.01242 1.87445 A23 1.90372 0.00011 0.00000 0.01066 0.01075 1.91447 A24 1.88057 -0.00020 0.00000 -0.00058 -0.00059 1.87998 A25 2.05171 -0.00006 0.00000 0.00222 0.00213 2.05384 A26 2.29017 0.00040 0.00000 -0.00041 -0.00036 2.28981 A27 1.90480 -0.00005 0.00000 0.00025 0.00026 1.90506 A28 1.99665 0.00039 0.00000 -0.00166 -0.00175 1.99490 A29 2.36649 -0.00030 0.00000 0.00060 0.00064 2.36713 A30 1.90990 0.00003 0.00000 -0.00021 -0.00021 1.90969 A31 1.85948 0.00003 0.00000 -0.00103 -0.00101 1.85846 A32 1.98470 -0.00033 0.00000 -0.00158 -0.00150 1.98319 A33 1.86505 0.00053 0.00000 0.00443 0.00428 1.86933 A34 1.88254 0.00010 0.00000 -0.00108 -0.00111 1.88143 A35 1.90398 0.00013 0.00000 0.00067 0.00076 1.90474 A36 1.96431 -0.00043 0.00000 -0.00135 -0.00134 1.96296 A37 1.89688 0.00011 0.00000 0.00086 0.00082 1.89769 A38 1.99467 -0.00026 0.00000 -0.00075 -0.00072 1.99395 A39 1.83787 0.00026 0.00000 0.00084 0.00083 1.83870 A40 1.97483 0.00000 0.00000 -0.00117 -0.00111 1.97372 A41 1.87984 0.00002 0.00000 -0.00087 -0.00090 1.87894 A42 1.87121 -0.00011 0.00000 0.00120 0.00120 1.87240 A43 1.83850 -0.00002 0.00000 0.00010 0.00009 1.83859 A44 2.30071 0.00003 0.00000 -0.00016 -0.00016 2.30055 A45 2.14393 -0.00001 0.00000 0.00006 0.00006 2.14399 A46 1.84112 -0.00001 0.00000 -0.00012 -0.00013 1.84099 A47 2.29824 0.00003 0.00000 0.00009 0.00009 2.29833 A48 2.14376 -0.00002 0.00000 0.00003 0.00003 2.14379 A49 1.93008 0.00006 0.00000 0.00003 0.00003 1.93011 D1 -1.10652 0.00053 0.00000 0.03506 0.03506 -1.07146 D2 3.06349 0.00018 0.00000 0.03288 0.03288 3.09637 D3 0.92960 -0.00008 0.00000 0.03593 0.03593 0.96554 D4 1.01036 0.00015 0.00000 0.04483 0.04481 1.05517 D5 -1.10281 -0.00020 0.00000 0.04265 0.04263 -1.06018 D6 3.04649 -0.00046 0.00000 0.04570 0.04568 3.09217 D7 3.09392 0.00016 0.00000 0.04138 0.04141 3.13533 D8 0.98075 -0.00019 0.00000 0.03920 0.03923 1.01998 D9 -1.15314 -0.00045 0.00000 0.04225 0.04228 -1.11086 D10 0.22549 -0.00038 0.00000 -0.05273 -0.05275 0.17274 D11 2.31170 0.00017 0.00000 -0.07041 -0.07046 2.24124 D12 -1.89742 -0.00027 0.00000 -0.07155 -0.07153 -1.96895 D13 -1.89128 -0.00017 0.00000 -0.06558 -0.06556 -1.95684 D14 0.19493 0.00038 0.00000 -0.08327 -0.08327 0.11166 D15 2.26900 -0.00006 0.00000 -0.08440 -0.08434 2.18465 D16 2.29868 0.00020 0.00000 -0.06397 -0.06401 2.23467 D17 -1.89830 0.00074 0.00000 -0.08166 -0.08172 -1.98002 D18 0.17577 0.00030 0.00000 -0.08279 -0.08280 0.09297 D19 1.01112 -0.00037 0.00000 0.00263 0.00249 1.01361 D20 -1.80852 -0.00160 0.00000 -0.00638 -0.00648 -1.81500 D21 -3.13333 -0.00030 0.00000 0.00449 0.00444 -3.12889 D22 0.33021 -0.00153 0.00000 -0.00452 -0.00453 0.32568 D23 -0.88799 -0.00129 0.00000 0.00289 0.00288 -0.88510 D24 2.57556 -0.00252 0.00000 -0.00613 -0.00609 2.56947 D25 -1.45222 0.00199 0.00000 0.00348 0.00363 -1.44859 D26 2.60680 0.00210 0.00000 0.00491 0.00500 2.61180 D27 0.55797 0.00221 0.00000 0.00330 0.00338 0.56135 D28 0.44522 0.00244 0.00000 0.01134 0.01135 0.45657 D29 -1.77895 0.00255 0.00000 0.01277 0.01272 -1.76623 D30 2.45541 0.00265 0.00000 0.01116 0.01110 2.46651 D31 2.68243 0.00170 0.00000 0.00831 0.00838 2.69080 D32 0.45826 0.00181 0.00000 0.00974 0.00975 0.46801 D33 -1.59057 0.00191 0.00000 0.00813 0.00813 -1.58244 D34 0.81944 -0.00028 0.00000 0.04138 0.04134 0.86078 D35 -1.28202 -0.00066 0.00000 0.05485 0.05482 -1.22719 D36 2.96086 -0.00068 0.00000 0.05671 0.05667 3.01752 D37 2.99355 -0.00011 0.00000 0.03477 0.03477 3.02831 D38 0.89209 -0.00049 0.00000 0.04823 0.04825 0.94034 D39 -1.14822 -0.00051 0.00000 0.05009 0.05009 -1.09813 D40 -1.10460 0.00031 0.00000 0.03912 0.03915 -1.06545 D41 3.07713 -0.00007 0.00000 0.05259 0.05263 3.12976 D42 1.03682 -0.00009 0.00000 0.05445 0.05447 1.09129 D43 -1.06286 0.00051 0.00000 -0.00494 -0.00479 -1.06764 D44 1.90538 0.00154 0.00000 -0.01583 -0.01572 1.88966 D45 3.09243 0.00026 0.00000 0.00401 0.00407 3.09650 D46 -0.22251 0.00130 0.00000 -0.00688 -0.00686 -0.22938 D47 0.95870 0.00067 0.00000 0.00663 0.00666 0.96536 D48 -2.35625 0.00171 0.00000 -0.00426 -0.00427 -2.36051 D49 2.66817 0.00140 0.00000 0.00442 0.00433 2.67250 D50 -1.54366 0.00135 0.00000 0.00149 0.00142 -1.54223 D51 0.63453 0.00097 0.00000 0.00200 0.00187 0.63641 D52 0.72185 0.00130 0.00000 0.01012 0.01013 0.73198 D53 2.79321 0.00126 0.00000 0.00719 0.00722 2.80043 D54 -1.31179 0.00088 0.00000 0.00770 0.00767 -1.30411 D55 -1.44367 0.00178 0.00000 0.00998 0.00996 -1.43371 D56 0.62769 0.00174 0.00000 0.00705 0.00706 0.63475 D57 2.80588 0.00136 0.00000 0.00756 0.00751 2.81339 D58 0.11358 -0.00041 0.00000 -0.01107 -0.01106 0.10253 D59 -2.89966 -0.00113 0.00000 -0.00313 -0.00311 -2.90277 D60 3.00050 0.00065 0.00000 -0.00415 -0.00416 2.99634 D61 -0.01275 -0.00008 0.00000 0.00379 0.00380 -0.00896 D62 2.86421 0.00115 0.00000 0.00558 0.00552 2.86973 D63 -0.26490 0.00103 0.00000 0.00585 0.00581 -0.25910 D64 0.02410 0.00000 0.00000 -0.00316 -0.00316 0.02095 D65 -3.10501 -0.00011 0.00000 -0.00289 -0.00287 -3.10788 D66 -2.97756 -0.00091 0.00000 0.00760 0.00764 -2.96991 D67 0.15294 -0.00094 0.00000 0.00775 0.00779 0.16073 D68 -0.00331 0.00012 0.00000 -0.00302 -0.00303 -0.00634 D69 3.12718 0.00009 0.00000 -0.00287 -0.00288 3.12430 D70 0.57184 -0.00194 0.00000 -0.01497 -0.01502 0.55682 D71 2.80726 -0.00219 0.00000 -0.01617 -0.01617 2.79110 D72 -1.41092 -0.00231 0.00000 -0.01594 -0.01593 -1.42685 D73 -1.43203 -0.00231 0.00000 -0.01642 -0.01645 -1.44849 D74 0.80339 -0.00257 0.00000 -0.01761 -0.01760 0.78579 D75 2.86840 -0.00268 0.00000 -0.01738 -0.01737 2.85103 D76 2.76239 -0.00226 0.00000 -0.01466 -0.01472 2.74767 D77 -1.28537 -0.00252 0.00000 -0.01586 -0.01587 -1.30124 D78 0.77964 -0.00263 0.00000 -0.01563 -0.01564 0.76400 D79 0.01914 -0.00012 0.00000 0.00094 0.00096 0.02010 D80 -3.11260 -0.00009 0.00000 0.00081 0.00083 -3.11178 D81 -0.02634 0.00007 0.00000 0.00119 0.00118 -0.02517 D82 3.10416 0.00018 0.00000 0.00095 0.00092 3.10508 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.115324 0.001800 NO RMS Displacement 0.023294 0.001200 NO Predicted change in Energy=-9.489581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038400 -0.145693 0.138112 2 6 0 0.048568 0.054375 1.684072 3 6 0 2.489026 0.080106 0.702010 4 6 0 1.416940 0.023015 -0.443442 5 1 0 -0.446730 -1.115988 -0.110976 6 1 0 -0.691547 0.613599 -0.273720 7 1 0 1.653863 -0.829996 -1.066273 8 1 0 1.492419 0.911404 -1.058615 9 6 0 0.961562 -1.053559 2.103666 10 6 0 2.164708 -1.092099 1.566476 11 1 0 3.487173 0.081560 0.291566 12 1 0 -0.904124 0.004250 2.188386 13 6 0 2.244926 1.296698 1.655385 14 1 0 2.658533 1.021037 2.617224 15 1 0 2.735336 2.205870 1.332710 16 6 0 0.724531 1.466268 1.791130 17 1 0 0.437467 2.030650 2.667555 18 1 0 0.376636 2.017314 0.925150 19 6 0 2.785396 -2.411813 1.840754 20 6 0 0.682992 -2.351179 2.767488 21 8 0 1.837714 -3.118389 2.586582 22 8 0 3.837213 -2.871707 1.533864 23 8 0 -0.276317 -2.755968 3.340454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561276 0.000000 3 C 2.599394 2.630768 0.000000 4 C 1.576287 2.529770 1.569933 0.000000 5 H 1.081781 2.199379 3.272652 2.209327 0.000000 6 H 1.082927 2.166438 3.369378 2.196204 1.754393 7 H 2.186908 3.305068 2.156991 1.082441 2.325268 8 H 2.212017 3.215826 2.187254 1.083223 2.961189 9 C 2.384858 1.495705 2.362833 2.802523 2.625228 10 C 2.790984 2.409622 1.492163 2.417107 3.103872 11 H 3.536221 3.709962 1.079243 2.197619 4.131798 12 H 2.230601 1.079105 3.705203 3.509160 2.598308 13 C 3.097772 2.523525 1.564801 2.590927 4.023195 14 H 3.844568 2.935494 2.140590 3.450402 4.653236 15 H 3.827600 3.459929 2.230991 3.107690 4.821256 16 C 2.431657 1.569022 2.494207 2.748768 3.414368 17 H 3.370608 2.241460 3.446285 3.829917 4.289915 18 H 2.338864 2.129958 2.874849 2.632966 3.401334 19 C 4.001014 3.687392 2.755764 3.608131 3.991873 20 C 3.506878 2.713480 3.665939 4.060240 3.329793 21 O 4.283892 3.752599 3.769110 4.384805 4.062649 22 O 4.939600 4.789400 3.350044 4.259915 4.913269 23 O 4.138252 3.278288 4.759393 4.990764 3.825041 6 7 8 9 10 6 H 0.000000 7 H 2.865842 0.000000 8 H 2.339756 1.748885 0.000000 9 C 3.341280 3.252348 3.760706 0.000000 10 C 3.801831 2.694629 3.370030 1.318187 0.000000 11 H 4.250214 2.456763 2.547680 3.309216 2.179859 12 H 2.545282 4.222802 4.136347 2.146374 3.317602 13 C 3.579238 3.504226 2.842625 2.715084 2.391796 14 H 4.443714 4.243092 3.857931 2.728992 2.411074 15 H 4.106028 4.017609 2.989802 3.790055 3.355124 16 C 2.644982 3.781698 3.003094 2.550174 2.944456 17 H 3.454534 4.858434 4.031126 3.178834 3.734608 18 H 2.132773 3.701925 2.530481 3.340853 3.643755 19 C 5.070824 3.497616 4.595857 2.289181 1.483957 20 C 4.464103 4.237252 5.093004 1.483941 2.285431 21 O 5.339122 4.314382 5.444807 2.294423 2.292028 22 O 5.993696 3.961857 5.150819 3.449595 2.442405 23 O 4.958694 5.182104 5.994151 2.441349 3.445876 11 12 13 14 15 11 H 0.000000 12 H 4.784077 0.000000 13 C 2.209013 3.445436 0.000000 14 H 2.641580 3.729649 1.082678 0.000000 15 H 2.482324 4.338776 1.082227 1.749200 0.000000 16 C 3.434866 2.224371 1.535833 2.149657 2.191004 17 H 4.329548 2.477048 2.197745 2.440284 2.663215 18 H 3.718067 2.699729 2.131441 3.010438 2.401068 19 C 3.018176 4.423886 3.752269 3.521855 4.645816 20 C 4.462269 2.898679 4.121094 3.911162 5.199750 21 O 4.269366 4.174579 4.530556 4.220134 5.543072 22 O 3.222983 5.583888 4.463826 4.209087 5.199652 23 O 5.613478 3.056174 5.061642 4.837579 6.141736 16 17 18 19 20 16 C 0.000000 17 H 1.081227 0.000000 18 H 1.083792 1.743517 0.000000 19 C 4.391941 5.092332 5.124220 0.000000 20 C 3.940546 4.389840 4.750979 2.298394 0.000000 21 O 4.784454 5.336651 5.592008 1.397716 1.398114 22 O 5.345373 6.072613 6.020686 1.188277 3.426644 23 O 4.607535 4.886101 5.389272 3.426606 1.188451 21 22 23 21 O 0.000000 22 O 2.273118 0.000000 23 O 2.273500 4.494251 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 -1.557682 0.773645 1.375917 2 6 0 -1.117345 1.287455 -0.031096 3 6 0 -1.065157 -1.342722 -0.050708 4 6 0 -1.663145 -0.796996 1.294387 5 1 0 -0.857620 1.077181 2.142747 6 1 0 -2.525681 1.197507 1.612666 7 1 0 -1.093421 -1.235766 2.103443 8 1 0 -2.689836 -1.126559 1.397661 9 6 0 0.216714 0.635641 -0.211541 10 6 0 0.267869 -0.680328 -0.154742 11 1 0 -1.039072 -2.421645 -0.047469 12 1 0 -1.054334 2.362037 -0.107065 13 6 0 -1.834631 -0.778180 -1.290791 14 1 0 -1.132496 -0.780045 -2.114924 15 1 0 -2.687649 -1.377348 -1.581604 16 6 0 -2.220447 0.671462 -0.961444 17 1 0 -2.440430 1.261727 -1.840219 18 1 0 -3.120878 0.643171 -0.358926 19 6 0 1.680947 -1.113868 -0.022901 20 6 0 1.592928 1.181216 -0.109255 21 8 0 2.430769 0.065688 -0.017923 22 8 0 2.173287 -2.190868 0.075462 23 8 0 2.001083 2.297154 -0.086697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853131 0.8020800 0.6129487 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0969018078 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699384713 A.U. after 12 cycles Convg = 0.6942D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002832707 0.001525478 -0.002191273 2 6 0.000464024 0.000826283 0.000664905 3 6 0.002470935 0.000636304 0.002229293 4 6 -0.000889328 -0.001328888 -0.000644102 5 1 0.000984651 -0.000427658 0.000504153 6 1 -0.000600732 -0.001310565 -0.000983920 7 1 0.000012150 0.001278644 -0.001792740 8 1 -0.000794546 0.000397356 0.001231990 9 6 -0.001869066 -0.002482851 -0.002394222 10 6 -0.005158310 -0.001829350 -0.004505748 11 1 0.000576528 -0.002783108 0.001288782 12 1 -0.001749112 0.000848878 -0.003224799 13 6 0.001450284 -0.002306573 0.001566054 14 1 0.002464255 0.004492223 0.000229093 15 1 -0.002439885 -0.000453012 -0.005017386 16 6 -0.000877575 0.000118839 -0.001149774 17 1 0.002308750 -0.004588157 0.003746945 18 1 -0.001862067 0.004205520 0.004313174 19 6 0.002116344 0.001701565 0.003054675 20 6 0.000656489 0.001614087 0.003397901 21 8 0.000234717 0.000233674 0.000454218 22 8 -0.000195292 -0.000190361 -0.000389766 23 8 -0.000135919 -0.000178326 -0.000387454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158310 RMS 0.002133064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002637964 RMS 0.001006990 Search for a saddle point. Step number 122 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100 101102103104106 107108109110111 112113114115116 117118120121122 Eigenvalues --- 0.00454 0.00520 0.00666 0.01513 0.01524 Eigenvalues --- 0.02015 0.02268 0.02556 0.03159 0.03305 Eigenvalues --- 0.04562 0.04681 0.04759 0.04904 0.04949 Eigenvalues --- 0.05006 0.05268 0.05832 0.05898 0.06957 Eigenvalues --- 0.07774 0.07785 0.08282 0.08304 0.09027 Eigenvalues --- 0.09271 0.09416 0.09870 0.10995 0.11326 Eigenvalues --- 0.11690 0.13069 0.14433 0.15197 0.21412 Eigenvalues --- 0.22130 0.23102 0.23495 0.24093 0.25211 Eigenvalues --- 0.25598 0.26334 0.27533 0.27756 0.28897 Eigenvalues --- 0.29926 0.33791 0.35203 0.36230 0.36817 Eigenvalues --- 0.36991 0.37128 0.37392 0.37656 0.37807 Eigenvalues --- 0.37847 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59564 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00503 -0.00325 0.00018 0.00084 0.00365 R6 R7 R8 R9 R10 1 -0.00073 0.00218 0.00310 -0.00190 -0.00070 R11 R12 R13 R14 R15 1 0.00961 -0.00134 0.00050 0.00096 -0.00006 R16 R17 R18 R19 R20 1 -0.00079 -0.00068 -0.00026 -0.00274 -0.00032 R21 R22 R23 R24 R25 1 0.00014 0.00052 0.00001 -0.00048 0.00012 A1 A2 A3 A4 A5 1 -0.01200 -0.02193 0.03067 -0.00715 0.00611 A6 A7 A8 A9 A10 1 0.00536 -0.03266 0.00940 0.00830 0.00504 A11 A12 A13 A14 A15 1 0.00774 -0.00006 0.02950 0.00299 -0.03918 A16 A17 A18 A19 A20 1 0.00007 -0.00636 0.01153 -0.00380 0.01645 A21 A22 A23 A24 A25 1 -0.01573 0.03639 -0.03335 0.00245 -0.00490 A26 A27 A28 A29 A30 1 -0.00376 -0.00112 0.00301 -0.00087 0.00068 A31 A32 A33 A34 A35 1 0.00123 0.00904 -0.01838 0.00335 -0.00380 A36 A37 A38 A39 A40 1 0.00789 -0.00563 0.00640 -0.00485 0.00826 A41 A42 A43 A44 A45 1 -0.00091 -0.00457 -0.00019 0.00043 -0.00025 A46 A47 A48 A49 D1 1 0.00070 -0.00060 -0.00010 -0.00023 -0.11809 D2 D3 D4 D5 D6 1 -0.10777 -0.11814 -0.14825 -0.13792 -0.14830 D7 D8 D9 D10 D11 1 -0.13540 -0.12507 -0.13545 0.17394 0.22706 D12 D13 D14 D15 D16 1 0.23090 0.21320 0.26632 0.27016 0.20709 D17 D18 D19 D20 D21 1 0.26021 0.26406 -0.00373 0.03989 -0.01011 D22 D23 D24 D25 D26 1 0.03351 0.00067 0.04430 -0.03256 -0.04392 D27 D28 D29 D30 D31 1 -0.03865 -0.06281 -0.07417 -0.06890 -0.04918 D32 D33 D34 D35 D36 1 -0.06055 -0.05528 -0.13091 -0.17172 -0.17724 D37 D38 D39 D40 D41 1 -0.11056 -0.15137 -0.15689 -0.12242 -0.16323 D42 D43 D44 D45 D46 1 -0.16876 0.00975 0.03243 -0.01469 0.00799 D47 D48 D49 D50 D51 1 -0.02460 -0.00193 -0.03924 -0.02910 -0.02654 D52 D53 D54 D55 D56 1 -0.05417 -0.04403 -0.04148 -0.05652 -0.04637 D57 D58 D59 D60 D61 1 -0.04382 0.03922 0.02269 0.00439 -0.01214 D62 D63 D64 D65 D66 1 -0.03041 -0.03053 0.01089 0.01076 -0.01317 D67 D68 D69 D70 D71 1 -0.01414 0.00892 0.00795 0.07481 0.08509 D72 D73 D74 D75 D76 1 0.08372 0.08492 0.09520 0.09384 0.07827 D77 D78 D79 D80 D81 1 0.08855 0.08719 -0.00177 -0.00092 -0.00507 D82 1 -0.00497 RFO step: Lambda0=5.023122658D-03 Lambda=-9.26272425D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.02310973 RMS(Int)= 0.00047529 Iteration 2 RMS(Cart)= 0.00053814 RMS(Int)= 0.00007509 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95038 0.00226 0.00000 0.00169 0.00171 2.95209 R2 2.97875 -0.00109 0.00000 -0.00239 -0.00235 2.97640 R3 2.04427 -0.00010 0.00000 0.00006 0.00006 2.04433 R4 2.04644 -0.00018 0.00000 0.00023 0.00023 2.04666 R5 2.82647 0.00017 0.00000 0.00050 0.00050 2.82697 R6 2.03921 0.00000 0.00000 -0.00018 -0.00018 2.03904 R7 2.96502 0.00042 0.00000 -0.00009 -0.00011 2.96491 R8 2.96674 0.00160 0.00000 0.00019 0.00019 2.96694 R9 2.81978 0.00006 0.00000 -0.00066 -0.00066 2.81911 R10 2.03947 0.00004 0.00000 -0.00017 -0.00017 2.03930 R11 2.95705 0.00062 0.00000 0.00226 0.00226 2.95931 R12 2.04552 0.00003 0.00000 -0.00044 -0.00044 2.04507 R13 2.04699 -0.00043 0.00000 0.00013 0.00013 2.04713 R14 2.49101 0.00018 0.00000 0.00008 0.00007 2.49108 R15 2.80424 -0.00002 0.00000 -0.00004 -0.00004 2.80420 R16 2.80427 -0.00008 0.00000 -0.00027 -0.00027 2.80400 R17 2.04597 0.00000 0.00000 -0.00020 -0.00020 2.04577 R18 2.04511 0.00001 0.00000 0.00000 0.00000 2.04511 R19 2.90230 0.00077 0.00000 0.00102 0.00100 2.90330 R20 2.04322 0.00003 0.00000 -0.00006 -0.00006 2.04317 R21 2.04807 -0.00071 0.00000 0.00002 0.00002 2.04809 R22 2.64130 -0.00002 0.00000 0.00021 0.00022 2.64152 R23 2.24552 0.00000 0.00000 0.00001 0.00001 2.24552 R24 2.64205 0.00002 0.00000 -0.00008 -0.00008 2.64198 R25 2.24585 -0.00002 0.00000 0.00002 0.00002 2.24587 A1 1.87567 0.00029 0.00000 -0.00223 -0.00267 1.87300 A2 1.94331 -0.00015 0.00000 -0.00800 -0.00790 1.93541 A3 1.89686 0.00040 0.00000 0.00977 0.00990 1.90676 A4 1.93858 -0.00044 0.00000 -0.00289 -0.00282 1.93576 A5 1.91931 0.00002 0.00000 0.00231 0.00242 1.92173 A6 1.88985 -0.00009 0.00000 0.00141 0.00137 1.89121 A7 1.78939 0.00021 0.00000 -0.00802 -0.00810 1.78130 A8 1.99065 -0.00016 0.00000 0.00146 0.00158 1.99223 A9 1.77917 0.00107 0.00000 0.00481 0.00470 1.78387 A10 1.95346 0.00025 0.00000 0.00238 0.00237 1.95583 A11 1.96540 -0.00102 0.00000 -0.00021 -0.00013 1.96527 A12 1.97171 -0.00027 0.00000 -0.00085 -0.00086 1.97085 A13 1.81904 0.00036 0.00000 0.01131 0.01120 1.83024 A14 1.93279 0.00004 0.00000 0.00164 0.00174 1.93453 A15 1.94580 0.00030 0.00000 -0.01402 -0.01411 1.93170 A16 2.00689 -0.00003 0.00000 -0.00119 -0.00122 2.00566 A17 1.79660 -0.00084 0.00000 -0.00162 -0.00150 1.79510 A18 1.95512 0.00014 0.00000 0.00344 0.00341 1.95853 A19 1.94464 0.00004 0.00000 -0.00164 -0.00214 1.94250 A20 1.90713 0.00013 0.00000 0.00563 0.00571 1.91284 A21 1.94082 -0.00045 0.00000 -0.00532 -0.00527 1.93555 A22 1.87445 0.00043 0.00000 0.01271 0.01283 1.88728 A23 1.91447 0.00009 0.00000 -0.01110 -0.01101 1.90346 A24 1.87998 -0.00021 0.00000 0.00056 0.00055 1.88052 A25 2.05384 -0.00007 0.00000 -0.00229 -0.00237 2.05146 A26 2.28981 0.00040 0.00000 0.00140 0.00145 2.29126 A27 1.90506 -0.00005 0.00000 -0.00021 -0.00019 1.90487 A28 1.99490 0.00041 0.00000 0.00233 0.00223 1.99713 A29 2.36713 -0.00031 0.00000 -0.00069 -0.00067 2.36647 A30 1.90969 0.00003 0.00000 0.00023 0.00022 1.90991 A31 1.85846 0.00002 0.00000 0.00143 0.00144 1.85990 A32 1.98319 -0.00031 0.00000 0.00072 0.00079 1.98398 A33 1.86933 0.00050 0.00000 -0.00356 -0.00370 1.86563 A34 1.88143 0.00011 0.00000 0.00126 0.00123 1.88267 A35 1.90474 0.00014 0.00000 -0.00061 -0.00053 1.90421 A36 1.96296 -0.00043 0.00000 0.00077 0.00077 1.96373 A37 1.89769 0.00010 0.00000 -0.00022 -0.00025 1.89744 A38 1.99395 -0.00025 0.00000 0.00007 0.00010 1.99405 A39 1.83870 0.00027 0.00000 -0.00062 -0.00063 1.83807 A40 1.97372 0.00003 0.00000 0.00045 0.00050 1.97421 A41 1.87894 0.00001 0.00000 0.00132 0.00129 1.88022 A42 1.87240 -0.00013 0.00000 -0.00100 -0.00100 1.87140 A43 1.83859 -0.00002 0.00000 -0.00013 -0.00013 1.83846 A44 2.30055 0.00003 0.00000 0.00019 0.00019 2.30074 A45 2.14399 -0.00001 0.00000 -0.00006 -0.00006 2.14394 A46 1.84099 -0.00001 0.00000 0.00007 0.00006 1.84105 A47 2.29833 0.00003 0.00000 -0.00002 -0.00002 2.29831 A48 2.14379 -0.00002 0.00000 -0.00004 -0.00003 2.14376 A49 1.93011 0.00006 0.00000 0.00000 0.00000 1.93011 D1 -1.07146 0.00039 0.00000 -0.03452 -0.03451 -1.10597 D2 3.09637 0.00004 0.00000 -0.03293 -0.03292 3.06345 D3 0.96554 -0.00026 0.00000 -0.03584 -0.03583 0.92971 D4 1.05517 -0.00005 0.00000 -0.04447 -0.04448 1.01069 D5 -1.06018 -0.00041 0.00000 -0.04287 -0.04289 -1.10308 D6 3.09217 -0.00070 0.00000 -0.04578 -0.04580 3.04637 D7 3.13533 -0.00001 0.00000 -0.04136 -0.04133 3.09400 D8 1.01998 -0.00036 0.00000 -0.03976 -0.03974 0.98023 D9 -1.11086 -0.00066 0.00000 -0.04267 -0.04265 -1.15350 D10 0.17274 -0.00014 0.00000 0.05253 0.05251 0.22525 D11 2.24124 0.00050 0.00000 0.07081 0.07077 2.31201 D12 -1.96895 0.00004 0.00000 0.07181 0.07183 -1.89713 D13 -1.95684 0.00013 0.00000 0.06563 0.06565 -1.89119 D14 0.11166 0.00077 0.00000 0.08391 0.08391 0.19557 D15 2.18465 0.00031 0.00000 0.08491 0.08497 2.26962 D16 2.23467 0.00051 0.00000 0.06421 0.06417 2.29884 D17 -1.98002 0.00115 0.00000 0.08250 0.08243 -1.89759 D18 0.09297 0.00069 0.00000 0.08350 0.08349 0.17646 D19 1.01361 -0.00039 0.00000 -0.00293 -0.00307 1.01054 D20 -1.81500 -0.00157 0.00000 0.00207 0.00197 -1.81303 D21 -3.12889 -0.00032 0.00000 -0.00491 -0.00497 -3.13386 D22 0.32568 -0.00151 0.00000 0.00008 0.00007 0.32575 D23 -0.88510 -0.00135 0.00000 -0.00423 -0.00424 -0.88934 D24 2.56947 -0.00253 0.00000 0.00076 0.00080 2.57027 D25 -1.44859 0.00203 0.00000 -0.00105 -0.00091 -1.44949 D26 2.61180 0.00211 0.00000 -0.00152 -0.00144 2.61036 D27 0.56135 0.00222 0.00000 0.00007 0.00014 0.56150 D28 0.45657 0.00244 0.00000 -0.00782 -0.00781 0.44876 D29 -1.76623 0.00252 0.00000 -0.00830 -0.00835 -1.77458 D30 2.46651 0.00264 0.00000 -0.00671 -0.00676 2.45975 D31 2.69080 0.00167 0.00000 -0.00544 -0.00538 2.68543 D32 0.46801 0.00175 0.00000 -0.00592 -0.00591 0.46209 D33 -1.58244 0.00187 0.00000 -0.00433 -0.00433 -1.58677 D34 0.86078 -0.00047 0.00000 -0.04195 -0.04199 0.81879 D35 -1.22719 -0.00093 0.00000 -0.05588 -0.05590 -1.28310 D36 3.01752 -0.00096 0.00000 -0.05774 -0.05778 2.95974 D37 3.02831 -0.00026 0.00000 -0.03534 -0.03534 2.99297 D38 0.94034 -0.00072 0.00000 -0.04927 -0.04925 0.89108 D39 -1.09813 -0.00075 0.00000 -0.05113 -0.05113 -1.14926 D40 -1.06545 0.00018 0.00000 -0.04006 -0.04002 -1.10547 D41 3.12976 -0.00027 0.00000 -0.05398 -0.05394 3.07583 D42 1.09129 -0.00031 0.00000 -0.05584 -0.05581 1.03548 D43 -1.06764 0.00054 0.00000 0.00547 0.00562 -1.06202 D44 1.88966 0.00162 0.00000 0.02051 0.02062 1.91029 D45 3.09650 0.00026 0.00000 -0.00381 -0.00374 3.09276 D46 -0.22938 0.00133 0.00000 0.01124 0.01126 -0.21812 D47 0.96536 0.00068 0.00000 -0.00628 -0.00624 0.95913 D48 -2.36051 0.00175 0.00000 0.00877 0.00876 -2.35175 D49 2.67250 0.00135 0.00000 -0.00048 -0.00058 2.67192 D50 -1.54223 0.00132 0.00000 0.00242 0.00235 -1.53988 D51 0.63641 0.00094 0.00000 0.00125 0.00112 0.63752 D52 0.73198 0.00125 0.00000 -0.00703 -0.00702 0.72496 D53 2.80043 0.00122 0.00000 -0.00412 -0.00409 2.79634 D54 -1.30411 0.00083 0.00000 -0.00529 -0.00533 -1.30944 D55 -1.43371 0.00175 0.00000 -0.00644 -0.00645 -1.44015 D56 0.63475 0.00172 0.00000 -0.00353 -0.00352 0.63123 D57 2.81339 0.00133 0.00000 -0.00470 -0.00476 2.80863 D58 0.10253 -0.00037 0.00000 0.01062 0.01064 0.11316 D59 -2.90277 -0.00111 0.00000 -0.00034 -0.00031 -2.90308 D60 2.99634 0.00065 0.00000 0.00705 0.00704 3.00338 D61 -0.00896 -0.00010 0.00000 -0.00391 -0.00391 -0.01287 D62 2.86973 0.00112 0.00000 -0.00199 -0.00205 2.86768 D63 -0.25910 0.00100 0.00000 -0.00252 -0.00256 -0.26166 D64 0.02095 0.00002 0.00000 0.00301 0.00301 0.02396 D65 -3.10788 -0.00010 0.00000 0.00248 0.00250 -3.10538 D66 -2.96991 -0.00093 0.00000 -0.01132 -0.01127 -2.98119 D67 0.16073 -0.00097 0.00000 -0.01131 -0.01126 0.14946 D68 -0.00634 0.00013 0.00000 0.00337 0.00336 -0.00298 D69 3.12430 0.00010 0.00000 0.00339 0.00337 3.12767 D70 0.55682 -0.00188 0.00000 0.01150 0.01145 0.56827 D71 2.79110 -0.00212 0.00000 0.01176 0.01176 2.80286 D72 -1.42685 -0.00225 0.00000 0.01165 0.01166 -1.41520 D73 -1.44849 -0.00224 0.00000 0.01201 0.01197 -1.43652 D74 0.78579 -0.00248 0.00000 0.01227 0.01228 0.79807 D75 2.85103 -0.00261 0.00000 0.01216 0.01217 2.86320 D76 2.74767 -0.00220 0.00000 0.01035 0.01029 2.75796 D77 -1.30124 -0.00244 0.00000 0.01061 0.01060 -1.29064 D78 0.76400 -0.00257 0.00000 0.01050 0.01049 0.77449 D79 0.02010 -0.00012 0.00000 -0.00140 -0.00138 0.01872 D80 -3.11178 -0.00009 0.00000 -0.00141 -0.00139 -3.11317 D81 -0.02517 0.00007 0.00000 -0.00080 -0.00082 -0.02598 D82 3.10508 0.00017 0.00000 -0.00033 -0.00036 3.10472 Item Value Threshold Converged? Maximum Force 0.002638 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.118667 0.001800 NO RMS Displacement 0.023120 0.001200 NO Predicted change in Energy=-1.777245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034975 -0.162912 0.138603 2 6 0 0.048968 0.056453 1.683023 3 6 0 2.489413 0.072638 0.699006 4 6 0 1.413355 0.046144 -0.443976 5 1 0 -0.404163 -1.153562 -0.090819 6 1 0 -0.716403 0.562473 -0.288556 7 1 0 1.655345 -0.767200 -1.115604 8 1 0 1.473521 0.969090 -1.007956 9 6 0 0.959302 -1.052279 2.107200 10 6 0 2.159030 -1.097863 1.562877 11 1 0 3.486959 0.066716 0.287380 12 1 0 -0.903977 0.013782 2.187348 13 6 0 2.250651 1.289645 1.655165 14 1 0 2.655847 1.009012 2.619024 15 1 0 2.748358 2.196430 1.336982 16 6 0 0.729739 1.466606 1.781324 17 1 0 0.439838 2.040029 2.650881 18 1 0 0.387365 2.011170 0.909055 19 6 0 2.778353 -2.416830 1.842992 20 6 0 0.679723 -2.346219 2.777698 21 8 0 1.831757 -3.117244 2.596190 22 8 0 3.828341 -2.880514 1.535532 23 8 0 -0.278463 -2.745812 3.356185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562179 0.000000 3 C 2.596549 2.631411 0.000000 4 C 1.575044 2.527011 1.570035 0.000000 5 H 1.081814 2.194535 3.240397 2.206215 0.000000 6 H 1.083048 2.174620 3.390055 2.196957 1.755384 7 H 2.189835 3.330340 2.166519 1.082207 2.332602 8 H 2.207167 3.178621 2.179307 1.083292 2.978672 9 C 2.378011 1.495969 2.364252 2.814462 2.588548 10 C 2.777831 2.408162 1.491811 2.427394 3.050864 11 H 3.532546 3.710487 1.079153 2.198895 4.095479 12 H 2.232430 1.079012 3.705903 3.506414 2.608171 13 C 3.103864 2.523678 1.565999 2.579487 4.008212 14 H 3.842710 2.929042 2.142654 3.442800 4.624245 15 H 3.840514 3.462074 2.232612 3.094798 4.816581 16 C 2.436934 1.568962 2.492189 2.727086 3.414078 17 H 3.374899 2.241451 3.446912 3.808078 4.292818 18 H 2.344910 2.129427 2.867164 2.597051 3.412008 19 C 3.987468 3.686768 2.754931 3.627628 3.932413 20 C 3.498920 2.714589 3.666989 4.079314 3.290232 21 O 4.272294 3.752941 3.769240 4.407346 4.009414 22 O 4.925645 4.788652 3.348673 4.279713 4.851955 23 O 4.133218 3.280147 4.760819 5.009840 3.799065 6 7 8 9 10 6 H 0.000000 7 H 2.842046 0.000000 8 H 2.340650 1.749100 0.000000 9 C 3.339919 3.309413 3.748940 0.000000 10 C 3.801662 2.745414 3.369184 1.318223 0.000000 11 H 4.271503 2.453281 2.558536 3.309524 2.178654 12 H 2.542901 4.250830 4.095739 2.148190 3.317790 13 C 3.620807 3.501737 2.792651 2.712292 2.391047 14 H 4.474985 4.254807 3.815033 2.718299 2.408567 15 H 4.161341 3.999120 2.937739 3.787885 3.354206 16 C 2.682011 3.773436 2.929303 2.550231 2.943992 17 H 3.487170 4.852258 3.950000 3.182422 3.739751 18 H 2.179747 3.664199 2.437334 3.338770 3.637632 19 C 5.062910 3.568713 4.614644 2.289268 1.483813 20 C 4.451019 4.313112 5.094366 1.483917 2.285286 21 O 5.324960 4.396731 5.460433 2.294421 2.291886 22 O 5.986331 4.026975 5.180151 3.449729 2.442374 23 O 4.941728 5.258461 5.992968 2.441327 3.445731 11 12 13 14 15 11 H 0.000000 12 H 4.784664 0.000000 13 C 2.212431 3.444231 0.000000 14 H 2.648629 3.721448 1.082573 0.000000 15 H 2.486540 4.338966 1.082225 1.749901 0.000000 16 C 3.434214 2.223641 1.536361 2.149658 2.192010 17 H 4.331865 2.475152 2.198539 2.444322 2.660838 18 H 3.711451 2.700214 2.132865 3.012363 2.406601 19 C 3.014972 4.425608 3.748561 3.514773 4.641025 20 C 4.461448 2.902796 4.116723 3.897155 5.195245 21 O 4.267072 4.177885 4.525668 4.207806 5.537228 22 O 3.218787 5.585396 4.460229 4.204415 5.194338 23 O 5.613046 3.061504 5.057154 4.822062 6.137148 16 17 18 19 20 16 C 0.000000 17 H 1.081198 0.000000 18 H 1.083800 1.742855 0.000000 19 C 4.391093 5.097542 5.118227 0.000000 20 C 3.941179 4.394633 4.750172 2.298458 0.000000 21 O 4.784363 5.342088 5.588678 1.397830 1.398073 22 O 5.344081 6.077640 6.013432 1.188280 3.426696 23 O 4.608809 4.890571 5.390793 3.426676 1.188462 21 22 23 21 O 0.000000 22 O 2.273188 0.000000 23 O 2.273453 4.494304 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 -1.541148 0.773119 1.381395 2 6 0 -1.112548 1.291182 -0.028682 3 6 0 -1.068244 -1.339754 -0.051852 4 6 0 -1.693805 -0.791201 1.279603 5 1 0 -0.808035 1.041613 2.130246 6 1 0 -2.487950 1.222634 1.654335 7 1 0 -1.182926 -1.260579 2.110180 8 1 0 -2.736391 -1.081597 1.326560 9 6 0 0.220099 0.636273 -0.210528 10 6 0 0.266114 -0.679670 -0.148166 11 1 0 -1.042568 -2.418595 -0.048034 12 1 0 -1.049654 2.365739 -0.103778 13 6 0 -1.829330 -0.770004 -1.296234 14 1 0 -1.121307 -0.764500 -2.115158 15 1 0 -2.679883 -1.367936 -1.596645 16 6 0 -2.217865 0.677361 -0.957736 17 1 0 -2.443354 1.271879 -1.832202 18 1 0 -3.115682 0.644894 -0.351523 19 6 0 1.677601 -1.118639 -0.018893 20 6 0 1.598421 1.176669 -0.109475 21 8 0 2.432024 0.058124 -0.016883 22 8 0 2.166070 -2.197388 0.079628 23 8 0 2.010904 2.291067 -0.089065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869812 0.8016659 0.6126752 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1817243325 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699565216 A.U. after 12 cycles Convg = 0.8046D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002803499 0.001083524 -0.001937723 2 6 0.000635943 0.000686624 0.000605252 3 6 0.002190120 0.000802078 0.002199220 4 6 -0.000731569 -0.000841526 -0.000634150 5 1 0.000424666 -0.000062367 0.000027565 6 1 -0.000206744 -0.000762582 -0.000536444 7 1 0.000017084 0.000824482 -0.001032354 8 1 -0.000663533 -0.000093333 0.000523873 9 6 -0.001787852 -0.002421323 -0.002540615 10 6 -0.004819007 -0.001861511 -0.004431494 11 1 0.000568291 -0.002445281 0.001314816 12 1 -0.001724591 0.000548241 -0.003214714 13 6 0.001230510 -0.002556866 0.001694579 14 1 0.002547356 0.004565656 0.000263427 15 1 -0.002438241 -0.000440405 -0.005099982 16 6 -0.001056646 0.000169690 -0.001306116 17 1 0.002292642 -0.004642519 0.003860552 18 1 -0.001869483 0.004318021 0.004228296 19 6 0.002015961 0.001631550 0.002937658 20 6 0.000667713 0.001630837 0.003395528 21 8 0.000231846 0.000228396 0.000440833 22 8 -0.000188170 -0.000183032 -0.000372650 23 8 -0.000139796 -0.000178353 -0.000385357 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099982 RMS 0.002080820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002658256 RMS 0.000985550 Search for a saddle point. Step number 123 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100101102103104 105106107108109 110111112113114 115116117118119 120121122123 Eigenvalues --- 0.00453 0.00546 0.00667 0.01513 0.01524 Eigenvalues --- 0.02013 0.02265 0.02564 0.03159 0.03306 Eigenvalues --- 0.04566 0.04681 0.04760 0.04905 0.04950 Eigenvalues --- 0.05009 0.05276 0.05833 0.05901 0.06957 Eigenvalues --- 0.07773 0.07786 0.08282 0.08303 0.09026 Eigenvalues --- 0.09278 0.09420 0.09875 0.11004 0.11329 Eigenvalues --- 0.11691 0.13072 0.14446 0.15211 0.21419 Eigenvalues --- 0.22125 0.23102 0.23468 0.24089 0.25142 Eigenvalues --- 0.25596 0.26317 0.27518 0.27744 0.28830 Eigenvalues --- 0.29920 0.33787 0.35198 0.36237 0.36818 Eigenvalues --- 0.36991 0.37129 0.37392 0.37656 0.37807 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59530 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00518 -0.00369 0.00020 0.00087 0.00313 R6 R7 R8 R9 R10 1 -0.00070 0.00135 0.00231 -0.00222 -0.00066 R11 R12 R13 R14 R15 1 0.00891 -0.00140 0.00052 0.00063 -0.00006 R16 R17 R18 R19 R20 1 -0.00084 -0.00068 -0.00021 -0.00143 -0.00030 R21 R22 R23 R24 R25 1 0.00019 0.00062 0.00001 -0.00043 0.00011 A1 A2 A3 A4 A5 1 -0.01391 -0.02249 0.03202 -0.00710 0.00713 A6 A7 A8 A9 A10 1 0.00505 -0.03224 0.00922 0.00917 0.00568 A11 A12 A13 A14 A15 1 0.00688 -0.00090 0.03085 0.00428 -0.04223 A16 A17 A18 A19 A20 1 -0.00119 -0.00467 0.01125 -0.00780 0.01785 A21 A22 A23 A24 A25 1 -0.01599 0.03908 -0.03406 0.00251 -0.00613 A26 A27 A28 A29 A30 1 -0.00195 -0.00101 0.00345 -0.00113 0.00074 A31 A32 A33 A34 A35 1 0.00222 0.00768 -0.01758 0.00352 -0.00276 A36 A37 A38 A39 A40 1 0.00644 -0.00508 0.00535 -0.00444 0.00728 A41 A42 A43 A44 A45 1 0.00010 -0.00427 -0.00029 0.00049 -0.00022 A46 A47 A48 A49 D1 1 0.00056 -0.00050 -0.00006 -0.00020 -0.11802 D2 D3 D4 D5 D6 1 -0.10867 -0.11865 -0.14897 -0.13962 -0.14960 D7 D8 D9 D10 D11 1 -0.13627 -0.12692 -0.13690 0.17501 0.23035 D12 D13 D14 D15 D16 1 0.23487 0.21566 0.27099 0.27552 0.20927 D17 D18 D19 D20 D21 1 0.26461 0.26913 -0.00605 0.03391 -0.01202 D22 D23 D24 D25 D26 1 0.02794 -0.00254 0.03742 -0.02482 -0.03450 D27 D28 D29 D30 D31 1 -0.02929 -0.05447 -0.06415 -0.05893 -0.04142 D32 D33 D34 D35 D36 1 -0.05110 -0.04588 -0.13374 -0.17621 -0.18235 D37 D38 D39 D40 D41 1 -0.11278 -0.15525 -0.16139 -0.12597 -0.16844 D42 D43 D44 D45 D46 1 -0.17459 0.01244 0.03920 -0.01423 0.01254 D47 D48 D49 D50 D51 1 -0.02425 0.00251 -0.03003 -0.01977 -0.01941 D52 D53 D54 D55 D56 1 -0.04621 -0.03595 -0.03559 -0.04795 -0.03769 D57 D58 D59 D60 D61 1 -0.03733 0.03865 0.01910 0.00713 -0.01242 D62 D63 D64 D65 D66 1 -0.02723 -0.02751 0.01091 0.01062 -0.01668 D67 D68 D69 D70 D71 1 -0.01752 0.00935 0.00851 0.06580 0.07437 D72 D73 D74 D75 D76 1 0.07346 0.07376 0.08233 0.08142 0.06712 D77 D78 D79 D80 D81 1 0.07569 0.07478 -0.00218 -0.00144 -0.00481 D82 1 -0.00456 RFO step: Lambda0=5.462468441D-03 Lambda=-8.89528772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.02291320 RMS(Int)= 0.00048278 Iteration 2 RMS(Cart)= 0.00054635 RMS(Int)= 0.00007513 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95209 0.00205 0.00000 0.00162 0.00165 2.95374 R2 2.97640 -0.00100 0.00000 -0.00281 -0.00277 2.97363 R3 2.04433 -0.00009 0.00000 0.00007 0.00007 2.04440 R4 2.04666 -0.00017 0.00000 0.00022 0.00022 2.04689 R5 2.82697 0.00015 0.00000 0.00009 0.00008 2.82705 R6 2.03904 0.00000 0.00000 -0.00014 -0.00014 2.03890 R7 2.96491 0.00038 0.00000 -0.00050 -0.00052 2.96439 R8 2.96694 0.00144 0.00000 -0.00034 -0.00034 2.96660 R9 2.81911 0.00005 0.00000 -0.00076 -0.00078 2.81834 R10 2.03930 0.00004 0.00000 -0.00013 -0.00013 2.03917 R11 2.95931 0.00054 0.00000 0.00163 0.00163 2.96094 R12 2.04507 0.00002 0.00000 -0.00046 -0.00046 2.04462 R13 2.04713 -0.00039 0.00000 0.00015 0.00015 2.04728 R14 2.49108 0.00016 0.00000 -0.00009 -0.00011 2.49097 R15 2.80420 -0.00002 0.00000 -0.00006 -0.00006 2.80413 R16 2.80400 -0.00007 0.00000 -0.00028 -0.00027 2.80373 R17 2.04577 0.00000 0.00000 -0.00018 -0.00018 2.04559 R18 2.04511 0.00001 0.00000 0.00005 0.00005 2.04516 R19 2.90330 0.00072 0.00000 0.00185 0.00183 2.90513 R20 2.04317 0.00003 0.00000 -0.00003 -0.00003 2.04314 R21 2.04809 -0.00064 0.00000 0.00005 0.00005 2.04814 R22 2.64152 -0.00002 0.00000 0.00024 0.00025 2.64177 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64198 0.00002 0.00000 -0.00004 -0.00004 2.64194 R25 2.24587 -0.00001 0.00000 0.00001 0.00001 2.24588 A1 1.87300 0.00029 0.00000 -0.00242 -0.00285 1.87015 A2 1.93541 -0.00013 0.00000 -0.00817 -0.00808 1.92733 A3 1.90676 0.00032 0.00000 0.00987 0.01001 1.91677 A4 1.93576 -0.00039 0.00000 -0.00282 -0.00275 1.93302 A5 1.92173 0.00001 0.00000 0.00257 0.00267 1.92440 A6 1.89121 -0.00009 0.00000 0.00120 0.00116 1.89238 A7 1.78130 0.00026 0.00000 -0.00708 -0.00716 1.77414 A8 1.99223 -0.00017 0.00000 0.00085 0.00098 1.99321 A9 1.78387 0.00098 0.00000 0.00558 0.00547 1.78934 A10 1.95583 0.00022 0.00000 0.00272 0.00271 1.95854 A11 1.96527 -0.00095 0.00000 -0.00112 -0.00103 1.96424 A12 1.97085 -0.00025 0.00000 -0.00128 -0.00129 1.96955 A13 1.83024 0.00030 0.00000 0.01219 0.01208 1.84231 A14 1.93453 0.00004 0.00000 0.00220 0.00230 1.93683 A15 1.93170 0.00032 0.00000 -0.01517 -0.01527 1.91643 A16 2.00566 -0.00004 0.00000 -0.00194 -0.00199 2.00367 A17 1.79510 -0.00075 0.00000 -0.00095 -0.00081 1.79429 A18 1.95853 0.00011 0.00000 0.00318 0.00315 1.96168 A19 1.94250 0.00004 0.00000 -0.00297 -0.00348 1.93902 A20 1.91284 0.00009 0.00000 0.00601 0.00611 1.91895 A21 1.93555 -0.00039 0.00000 -0.00537 -0.00534 1.93021 A22 1.88728 0.00036 0.00000 0.01355 0.01369 1.90097 A23 1.90346 0.00011 0.00000 -0.01124 -0.01117 1.89230 A24 1.88052 -0.00020 0.00000 0.00057 0.00057 1.88109 A25 2.05146 -0.00006 0.00000 -0.00287 -0.00295 2.04852 A26 2.29126 0.00039 0.00000 0.00274 0.00278 2.29404 A27 1.90487 -0.00005 0.00000 -0.00009 -0.00007 1.90480 A28 1.99713 0.00038 0.00000 0.00275 0.00265 1.99978 A29 2.36647 -0.00029 0.00000 -0.00085 -0.00085 2.36561 A30 1.90991 0.00003 0.00000 0.00023 0.00021 1.91012 A31 1.85990 0.00003 0.00000 0.00217 0.00218 1.86208 A32 1.98398 -0.00032 0.00000 -0.00039 -0.00032 1.98366 A33 1.86563 0.00052 0.00000 -0.00273 -0.00286 1.86277 A34 1.88267 0.00010 0.00000 0.00131 0.00129 1.88396 A35 1.90421 0.00014 0.00000 0.00008 0.00017 1.90439 A36 1.96373 -0.00043 0.00000 -0.00029 -0.00031 1.96342 A37 1.89744 0.00010 0.00000 0.00039 0.00038 1.89782 A38 1.99405 -0.00025 0.00000 -0.00087 -0.00085 1.99319 A39 1.83807 0.00027 0.00000 -0.00007 -0.00009 1.83798 A40 1.97421 0.00000 0.00000 -0.00057 -0.00052 1.97369 A41 1.88022 0.00003 0.00000 0.00210 0.00206 1.88228 A42 1.87140 -0.00011 0.00000 -0.00076 -0.00076 1.87064 A43 1.83846 -0.00002 0.00000 -0.00018 -0.00017 1.83829 A44 2.30074 0.00003 0.00000 0.00022 0.00022 2.30096 A45 2.14394 -0.00001 0.00000 -0.00004 -0.00004 2.14389 A46 1.84105 -0.00001 0.00000 -0.00004 -0.00005 1.84100 A47 2.29831 0.00003 0.00000 0.00007 0.00007 2.29839 A48 2.14376 -0.00002 0.00000 -0.00002 -0.00002 2.14374 A49 1.93011 0.00006 0.00000 0.00004 0.00004 1.93015 D1 -1.10597 0.00052 0.00000 -0.03353 -0.03353 -1.13951 D2 3.06345 0.00017 0.00000 -0.03266 -0.03266 3.03079 D3 0.92971 -0.00008 0.00000 -0.03528 -0.03527 0.89444 D4 1.01069 0.00015 0.00000 -0.04340 -0.04342 0.96727 D5 -1.10308 -0.00019 0.00000 -0.04253 -0.04255 -1.14563 D6 3.04637 -0.00045 0.00000 -0.04515 -0.04516 3.00121 D7 3.09400 0.00016 0.00000 -0.04068 -0.04066 3.05334 D8 0.98023 -0.00018 0.00000 -0.03980 -0.03979 0.94045 D9 -1.15350 -0.00043 0.00000 -0.04242 -0.04240 -1.19590 D10 0.22525 -0.00037 0.00000 0.05175 0.05172 0.27697 D11 2.31201 0.00017 0.00000 0.07065 0.07061 2.38262 D12 -1.89713 -0.00026 0.00000 0.07184 0.07185 -1.82527 D13 -1.89119 -0.00017 0.00000 0.06498 0.06499 -1.82619 D14 0.19557 0.00037 0.00000 0.08388 0.08388 0.27946 D15 2.26962 -0.00006 0.00000 0.08507 0.08513 2.35475 D16 2.29884 0.00020 0.00000 0.06361 0.06357 2.36241 D17 -1.89759 0.00073 0.00000 0.08252 0.08246 -1.81513 D18 0.17646 0.00030 0.00000 0.08371 0.08370 0.26017 D19 1.01054 -0.00036 0.00000 -0.00400 -0.00415 1.00638 D20 -1.81303 -0.00158 0.00000 -0.00284 -0.00294 -1.81597 D21 -3.13386 -0.00030 0.00000 -0.00596 -0.00602 -3.13988 D22 0.32575 -0.00151 0.00000 -0.00480 -0.00481 0.32095 D23 -0.88934 -0.00127 0.00000 -0.00635 -0.00636 -0.89571 D24 2.57027 -0.00248 0.00000 -0.00518 -0.00515 2.56512 D25 -1.44949 0.00196 0.00000 0.00357 0.00370 -1.44579 D26 2.61036 0.00208 0.00000 0.00468 0.00475 2.61511 D27 0.56150 0.00218 0.00000 0.00613 0.00620 0.56770 D28 0.44876 0.00241 0.00000 -0.00209 -0.00207 0.44669 D29 -1.77458 0.00253 0.00000 -0.00098 -0.00102 -1.77560 D30 2.45975 0.00263 0.00000 0.00047 0.00043 2.46018 D31 2.68543 0.00167 0.00000 -0.00039 -0.00032 2.68510 D32 0.46209 0.00179 0.00000 0.00072 0.00073 0.46282 D33 -1.58677 0.00189 0.00000 0.00217 0.00217 -1.58459 D34 0.81879 -0.00028 0.00000 -0.04257 -0.04261 0.77619 D35 -1.28310 -0.00065 0.00000 -0.05692 -0.05695 -1.34004 D36 2.95974 -0.00067 0.00000 -0.05900 -0.05904 2.90070 D37 2.99297 -0.00011 0.00000 -0.03579 -0.03578 2.95719 D38 0.89108 -0.00048 0.00000 -0.05014 -0.05012 0.84096 D39 -1.14926 -0.00050 0.00000 -0.05222 -0.05221 -1.20148 D40 -1.10547 0.00029 0.00000 -0.04117 -0.04114 -1.14660 D41 3.07583 -0.00007 0.00000 -0.05552 -0.05547 3.02035 D42 1.03548 -0.00010 0.00000 -0.05760 -0.05757 0.97791 D43 -1.06202 0.00050 0.00000 0.00688 0.00703 -1.05499 D44 1.91029 0.00152 0.00000 0.02548 0.02559 1.93588 D45 3.09276 0.00026 0.00000 -0.00340 -0.00333 3.08943 D46 -0.21812 0.00128 0.00000 0.01520 0.01523 -0.20289 D47 0.95913 0.00066 0.00000 -0.00559 -0.00555 0.95358 D48 -2.35175 0.00168 0.00000 0.01302 0.01301 -2.33874 D49 2.67192 0.00139 0.00000 0.00567 0.00557 2.67749 D50 -1.53988 0.00134 0.00000 0.00850 0.00843 -1.53145 D51 0.63752 0.00096 0.00000 0.00584 0.00570 0.64322 D52 0.72496 0.00129 0.00000 -0.00176 -0.00176 0.72319 D53 2.79634 0.00125 0.00000 0.00107 0.00110 2.79744 D54 -1.30944 0.00087 0.00000 -0.00159 -0.00164 -1.31108 D55 -1.44015 0.00176 0.00000 -0.00055 -0.00056 -1.44071 D56 0.63123 0.00172 0.00000 0.00229 0.00230 0.63354 D57 2.80863 0.00134 0.00000 -0.00038 -0.00043 2.80820 D58 0.11316 -0.00040 0.00000 0.00990 0.00992 0.12308 D59 -2.90308 -0.00111 0.00000 -0.00370 -0.00367 -2.90675 D60 3.00338 0.00064 0.00000 0.00962 0.00961 3.01299 D61 -0.01287 -0.00008 0.00000 -0.00398 -0.00398 -0.01684 D62 2.86768 0.00113 0.00000 0.00130 0.00125 2.86893 D63 -0.26166 0.00101 0.00000 0.00060 0.00056 -0.26110 D64 0.02396 0.00000 0.00000 0.00284 0.00284 0.02680 D65 -3.10538 -0.00011 0.00000 0.00214 0.00216 -3.10323 D66 -2.98119 -0.00089 0.00000 -0.01449 -0.01443 -2.99562 D67 0.14946 -0.00092 0.00000 -0.01432 -0.01427 0.13519 D68 -0.00298 0.00012 0.00000 0.00365 0.00364 0.00066 D69 3.12767 0.00009 0.00000 0.00382 0.00380 3.13147 D70 0.56827 -0.00191 0.00000 0.00559 0.00554 0.57382 D71 2.80286 -0.00217 0.00000 0.00431 0.00431 2.80717 D72 -1.41520 -0.00229 0.00000 0.00441 0.00441 -1.41078 D73 -1.43652 -0.00228 0.00000 0.00444 0.00440 -1.43211 D74 0.79807 -0.00254 0.00000 0.00316 0.00317 0.80124 D75 2.86320 -0.00266 0.00000 0.00326 0.00327 2.86647 D76 2.75796 -0.00223 0.00000 0.00292 0.00286 2.76082 D77 -1.29064 -0.00249 0.00000 0.00164 0.00163 -1.28901 D78 0.77449 -0.00261 0.00000 0.00174 0.00173 0.77622 D79 0.01872 -0.00012 0.00000 -0.00178 -0.00177 0.01695 D80 -3.11317 -0.00009 0.00000 -0.00194 -0.00191 -3.11508 D81 -0.02598 0.00007 0.00000 -0.00045 -0.00046 -0.02645 D82 3.10472 0.00017 0.00000 0.00017 0.00015 3.10487 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.126534 0.001800 NO RMS Displacement 0.022918 0.001200 NO Predicted change in Energy=-1.961284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030732 -0.178580 0.136744 2 6 0 0.048641 0.057466 1.679828 3 6 0 2.488971 0.063695 0.694778 4 6 0 1.409926 0.069868 -0.445429 5 1 0 -0.360931 -1.186917 -0.074508 6 1 0 -0.738054 0.512846 -0.304704 7 1 0 1.655252 -0.700241 -1.164730 8 1 0 1.455589 1.024933 -0.954804 9 6 0 0.955407 -1.052339 2.108970 10 6 0 2.151848 -1.104694 1.558196 11 1 0 3.486182 0.049268 0.282734 12 1 0 -0.905467 0.022141 2.182357 13 6 0 2.256293 1.281806 1.652441 14 1 0 2.657352 0.999601 2.617466 15 1 0 2.758239 2.186317 1.334356 16 6 0 0.734746 1.465025 1.773722 17 1 0 0.445069 2.042354 2.640748 18 1 0 0.394829 2.007942 0.899435 19 6 0 2.771589 -2.421274 1.847700 20 6 0 0.676224 -2.341209 2.789248 21 8 0 1.826624 -3.115007 2.609325 22 8 0 3.820665 -2.887920 1.541598 23 8 0 -0.280379 -2.735328 3.374088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563050 0.000000 3 C 2.592104 2.631648 0.000000 4 C 1.573579 2.523880 1.569856 0.000000 5 H 1.081851 2.189505 3.205897 2.202958 0.000000 6 H 1.083167 2.182803 3.407989 2.197692 1.756247 7 H 2.192831 3.353629 2.176340 1.081964 2.343167 8 H 2.202061 3.139551 2.170940 1.083373 2.994486 9 C 2.371835 1.496013 2.365858 2.826816 2.553122 10 C 2.764393 2.406011 1.491400 2.438147 2.997757 11 H 3.527310 3.710610 1.079082 2.200337 4.056606 12 H 2.233827 1.078938 3.706323 3.502654 2.617590 13 C 3.108143 2.524577 1.566861 2.566358 3.990841 14 H 3.842901 2.927825 2.144994 3.435375 4.597566 15 H 3.847775 3.463131 2.233179 3.076514 4.805499 16 C 2.442764 1.568688 2.491014 2.706837 3.413101 17 H 3.380676 2.240603 3.446655 3.787630 4.295397 18 H 2.354502 2.129135 2.864859 2.568115 3.424451 19 C 3.976186 3.686025 2.753938 3.649433 3.877010 20 C 3.494643 2.716305 3.668299 4.100579 3.257174 21 O 4.264508 3.753634 3.769395 4.432673 3.963066 22 O 4.914000 4.787752 3.347020 4.302145 4.794889 23 O 4.132757 3.283058 4.762618 5.031398 3.781122 6 7 8 9 10 6 H 0.000000 7 H 2.817647 0.000000 8 H 2.344554 1.749331 0.000000 9 C 3.338179 3.366135 3.735231 0.000000 10 C 3.799785 2.797234 3.366788 1.318166 0.000000 11 H 4.290007 2.451371 2.570356 3.309606 2.176897 12 H 2.540530 4.275758 4.052402 2.150057 3.317606 13 C 3.658939 3.496600 2.739496 2.710895 2.390643 14 H 4.506084 4.265990 3.769083 2.713972 2.409490 15 H 4.208454 3.974195 2.878535 3.786703 3.353888 16 C 2.719493 3.764334 2.856248 2.549158 2.942463 17 H 3.523473 4.844381 3.870955 3.181251 3.740177 18 H 2.229056 3.630937 2.351537 3.338045 3.634500 19 C 5.055640 3.644571 4.632735 2.289271 1.483669 20 C 4.440535 4.391493 5.094728 1.483883 2.285153 21 O 5.313234 4.483743 5.475380 2.294335 2.291724 22 O 5.979629 4.098679 5.209225 3.449778 2.442359 23 O 4.928855 5.337519 5.991031 2.441341 3.445600 11 12 13 14 15 11 H 0.000000 12 H 4.784965 0.000000 13 C 2.215372 3.444459 0.000000 14 H 2.653500 3.720004 1.082479 0.000000 15 H 2.490539 4.338837 1.082251 1.750669 0.000000 16 C 3.434794 2.222431 1.537330 2.150566 2.192676 17 H 4.333704 2.472920 2.199027 2.445828 2.660478 18 H 3.711225 2.698160 2.135262 3.014530 2.409706 19 C 3.010538 4.427529 3.743856 3.508273 4.636118 20 C 4.460141 2.907832 4.112808 3.887852 5.191338 21 O 4.263777 4.181903 4.520200 4.197639 5.531499 22 O 3.213051 5.587070 4.454903 4.198048 5.188408 23 O 5.612257 3.068320 5.053329 4.811698 6.133212 16 17 18 19 20 16 C 0.000000 17 H 1.081182 0.000000 18 H 1.083827 1.742377 0.000000 19 C 4.388340 5.095645 5.115287 0.000000 20 C 3.939815 4.392165 4.750336 2.298582 0.000000 21 O 4.781958 5.339293 5.587340 1.397962 1.398054 22 O 5.340871 6.075391 6.009841 1.188283 3.426810 23 O 4.608103 4.887771 5.392441 3.426806 1.188468 21 22 23 21 O 0.000000 22 O 2.273281 0.000000 23 O 2.273429 4.494426 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 -1.528646 0.771448 1.385978 2 6 0 -1.107375 1.295023 -0.025236 3 6 0 -1.071409 -1.336244 -0.051928 4 6 0 -1.727557 -0.784676 1.263249 5 1 0 -0.766690 1.003978 2.117929 6 1 0 -2.453488 1.244795 1.692345 7 1 0 -1.280434 -1.282172 2.113676 8 1 0 -2.781713 -1.034259 1.250624 9 6 0 0.224067 0.637375 -0.206385 10 6 0 0.264264 -0.678448 -0.138866 11 1 0 -1.045283 -2.415001 -0.047487 12 1 0 -1.044788 2.369700 -0.097752 13 6 0 -1.823085 -0.762422 -1.301233 14 1 0 -1.110606 -0.754435 -2.116138 15 1 0 -2.673411 -1.357679 -1.607633 16 6 0 -2.211348 0.684894 -0.957848 17 1 0 -2.433960 1.282580 -1.830872 18 1 0 -3.110683 0.653139 -0.353805 19 6 0 1.674060 -1.123714 -0.014412 20 6 0 1.604863 1.171901 -0.108440 21 8 0 2.433701 0.049845 -0.015852 22 8 0 2.158214 -2.204521 0.082879 23 8 0 2.022341 2.284492 -0.090798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887407 0.8010429 0.6122539 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2508858245 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699750900 A.U. after 12 cycles Convg = 0.9088D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002844734 0.000774982 -0.001924327 2 6 0.000652328 0.000555247 0.000589769 3 6 0.002126440 0.000999835 0.002012023 4 6 -0.000810903 -0.000496190 -0.000556043 5 1 -0.000121233 0.000254252 -0.000518568 6 1 0.000166061 -0.000201235 -0.000140830 7 1 0.000007237 0.000269784 -0.000330030 8 1 -0.000559493 -0.000602584 -0.000313834 9 6 -0.001676239 -0.002335160 -0.002562373 10 6 -0.004338434 -0.001818832 -0.004157484 11 1 0.000559245 -0.002071464 0.001323609 12 1 -0.001665523 0.000249903 -0.003146253 13 6 0.001008759 -0.002724632 0.001849136 14 1 0.002553207 0.004562400 0.000275459 15 1 -0.002393489 -0.000448845 -0.005086369 16 6 -0.001232845 0.000269360 -0.001261684 17 1 0.002254492 -0.004648223 0.003884462 18 1 -0.001830853 0.004348520 0.004258209 19 6 0.001878342 0.001557092 0.002768415 20 6 0.000669146 0.001635731 0.003342705 21 8 0.000225188 0.000224694 0.000419012 22 8 -0.000178621 -0.000176840 -0.000349023 23 8 -0.000137546 -0.000177795 -0.000375980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086369 RMS 0.002028718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675791 RMS 0.000987044 Search for a saddle point. Step number 124 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99 100101103104105 106107109110111 113114115117118 119120121122123 124 Eigenvalues --- 0.00493 0.00559 0.00676 0.01513 0.01525 Eigenvalues --- 0.02015 0.02267 0.02571 0.03159 0.03306 Eigenvalues --- 0.04571 0.04681 0.04761 0.04904 0.04951 Eigenvalues --- 0.05011 0.05277 0.05833 0.05902 0.06957 Eigenvalues --- 0.07772 0.07786 0.08282 0.08303 0.09023 Eigenvalues --- 0.09276 0.09425 0.09878 0.11017 0.11333 Eigenvalues --- 0.11692 0.13073 0.14468 0.15238 0.21432 Eigenvalues --- 0.22122 0.23102 0.23451 0.24079 0.25054 Eigenvalues --- 0.25594 0.26301 0.27494 0.27737 0.28760 Eigenvalues --- 0.29919 0.33780 0.35194 0.36249 0.36819 Eigenvalues --- 0.36991 0.37129 0.37393 0.37656 0.37806 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59501 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00631 -0.01079 0.00025 0.00063 0.00011 R6 R7 R8 R9 R10 1 -0.00046 -0.00220 -0.00106 -0.00244 -0.00045 R11 R12 R13 R14 R15 1 0.00540 -0.00152 0.00045 -0.00047 -0.00023 R16 R17 R18 R19 R20 1 -0.00090 -0.00060 0.00019 0.00735 -0.00007 R21 R22 R23 R24 R25 1 0.00001 0.00084 0.00002 -0.00010 0.00003 A1 A2 A3 A4 A5 1 -0.00963 -0.02760 0.03433 -0.00976 0.00963 A6 A7 A8 A9 A10 1 0.00340 -0.02270 0.00283 0.01971 0.00943 A11 A12 A13 A14 A15 1 -0.00529 -0.00489 0.04086 0.00855 -0.05174 A16 A17 A18 A19 A20 1 -0.00728 -0.00276 0.01039 -0.01323 0.02081 A21 A22 A23 A24 A25 1 -0.01799 0.04694 -0.03718 0.00135 -0.01034 A26 A27 A28 A29 A30 1 0.01058 -0.00015 0.00940 -0.00349 0.00064 A31 A32 A33 A34 A35 1 0.00742 -0.00186 -0.00813 0.00429 0.00066 A36 A37 A38 A39 A40 1 -0.00183 0.00208 -0.00387 0.00020 -0.00299 A41 A42 A43 A44 A45 1 0.00784 -0.00235 -0.00056 0.00069 -0.00013 A46 A47 A48 A49 D1 1 -0.00024 0.00032 -0.00006 0.00013 -0.10947 D2 D3 D4 D5 D6 1 -0.10760 -0.11642 -0.14328 -0.14141 -0.15024 D7 D8 D9 D10 D11 1 -0.13463 -0.13276 -0.14158 0.17012 0.23418 D12 D13 D14 D15 D16 1 0.23776 0.21538 0.27944 0.28303 0.21116 D17 D18 D19 D20 D21 1 0.27522 0.27881 -0.01554 -0.01530 -0.02138 D22 D23 D24 D25 D26 1 -0.02114 -0.02455 -0.02431 0.01918 0.02445 D27 D28 D29 D30 D31 1 0.02929 0.00130 0.00657 0.01141 0.00559 D32 D33 D34 D35 D36 1 0.01086 0.01569 -0.14211 -0.19058 -0.19733 D37 D38 D39 D40 D41 1 -0.11881 -0.16729 -0.17403 -0.13660 -0.18508 D42 D43 D44 D45 D46 1 -0.19183 0.02570 0.08997 -0.01024 0.05404 D47 D48 D49 D50 D51 1 -0.01709 0.04719 0.02423 0.03340 0.02381 D52 D53 D54 D55 D56 1 -0.00051 0.00866 -0.00093 0.00439 0.01356 D57 D58 D59 D60 D61 1 0.00397 0.03177 -0.01530 0.03400 -0.01307 D62 D63 D64 D65 D66 1 0.00734 0.00485 0.00920 0.00671 -0.05044 D67 D68 D69 D70 D71 1 -0.04985 0.01209 0.01269 0.01057 0.00482 D72 D73 D74 D75 D76 1 0.00528 0.00581 0.00006 0.00053 0.00114 D77 D78 D79 D80 D81 1 -0.00461 -0.00415 -0.00603 -0.00657 -0.00130 D82 1 0.00092 RFO step: Lambda0=4.961477216D-03 Lambda=-8.98293198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.024 Iteration 1 RMS(Cart)= 0.02290933 RMS(Int)= 0.00048115 Iteration 2 RMS(Cart)= 0.00054445 RMS(Int)= 0.00007514 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95374 0.00216 0.00000 -0.00190 -0.00187 2.95186 R2 2.97363 -0.00104 0.00000 0.00290 0.00295 2.97658 R3 2.04440 -0.00010 0.00000 -0.00007 -0.00007 2.04433 R4 2.04689 -0.00018 0.00000 -0.00020 -0.00020 2.04669 R5 2.82705 0.00017 0.00000 -0.00020 -0.00020 2.82685 R6 2.03890 0.00000 0.00000 0.00015 0.00015 2.03905 R7 2.96439 0.00039 0.00000 0.00049 0.00047 2.96486 R8 2.96660 0.00153 0.00000 0.00015 0.00015 2.96675 R9 2.81834 0.00005 0.00000 0.00073 0.00072 2.81906 R10 2.03917 0.00004 0.00000 0.00015 0.00015 2.03932 R11 2.96094 0.00058 0.00000 -0.00184 -0.00184 2.95910 R12 2.04462 0.00003 0.00000 0.00045 0.00045 2.04507 R13 2.04728 -0.00041 0.00000 -0.00014 -0.00014 2.04714 R14 2.49097 0.00017 0.00000 0.00009 0.00007 2.49104 R15 2.80413 -0.00001 0.00000 0.00006 0.00005 2.80419 R16 2.80373 -0.00007 0.00000 0.00027 0.00027 2.80400 R17 2.04559 0.00000 0.00000 0.00019 0.00019 2.04577 R18 2.04516 0.00001 0.00000 -0.00003 -0.00003 2.04512 R19 2.90513 0.00073 0.00000 -0.00176 -0.00178 2.90335 R20 2.04314 0.00003 0.00000 0.00003 0.00003 2.04317 R21 2.04814 -0.00068 0.00000 0.00000 0.00000 2.04814 R22 2.64177 -0.00002 0.00000 -0.00024 -0.00024 2.64153 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24552 R24 2.64194 0.00002 0.00000 0.00005 0.00005 2.64199 R25 2.24588 -0.00002 0.00000 -0.00001 -0.00001 2.24587 A1 1.87015 0.00032 0.00000 0.00328 0.00285 1.87300 A2 1.92733 -0.00009 0.00000 0.00809 0.00817 1.93550 A3 1.91677 0.00029 0.00000 -0.01035 -0.01022 1.90655 A4 1.93302 -0.00039 0.00000 0.00281 0.00289 1.93590 A5 1.92440 -0.00002 0.00000 -0.00283 -0.00273 1.92168 A6 1.89238 -0.00010 0.00000 -0.00110 -0.00113 1.89124 A7 1.77414 0.00030 0.00000 0.00741 0.00733 1.78147 A8 1.99321 -0.00017 0.00000 -0.00124 -0.00112 1.99209 A9 1.78934 0.00098 0.00000 -0.00540 -0.00551 1.78383 A10 1.95854 0.00021 0.00000 -0.00265 -0.00267 1.95587 A11 1.96424 -0.00098 0.00000 0.00093 0.00102 1.96526 A12 1.96955 -0.00025 0.00000 0.00129 0.00127 1.97083 A13 1.84231 0.00023 0.00000 -0.01181 -0.01192 1.83039 A14 1.93683 0.00003 0.00000 -0.00240 -0.00229 1.93454 A15 1.91643 0.00043 0.00000 0.01518 0.01508 1.93151 A16 2.00367 -0.00002 0.00000 0.00189 0.00185 2.00552 A17 1.79429 -0.00078 0.00000 0.00091 0.00105 1.79534 A18 1.96168 0.00010 0.00000 -0.00318 -0.00321 1.95848 A19 1.93902 0.00008 0.00000 0.00390 0.00339 1.94241 A20 1.91895 0.00005 0.00000 -0.00619 -0.00609 1.91286 A21 1.93021 -0.00038 0.00000 0.00533 0.00536 1.93557 A22 1.90097 0.00030 0.00000 -0.01388 -0.01374 1.88724 A23 1.89230 0.00016 0.00000 0.01108 0.01115 1.90345 A24 1.88109 -0.00020 0.00000 -0.00045 -0.00046 1.88063 A25 2.04852 -0.00003 0.00000 0.00293 0.00286 2.05138 A26 2.29404 0.00037 0.00000 -0.00253 -0.00249 2.29155 A27 1.90480 -0.00006 0.00000 0.00009 0.00011 1.90490 A28 1.99978 0.00037 0.00000 -0.00250 -0.00260 1.99719 A29 2.36561 -0.00031 0.00000 0.00093 0.00094 2.36655 A30 1.91012 0.00003 0.00000 -0.00020 -0.00021 1.90991 A31 1.86208 0.00000 0.00000 -0.00192 -0.00191 1.86017 A32 1.98366 -0.00032 0.00000 0.00000 0.00006 1.98372 A33 1.86277 0.00055 0.00000 0.00297 0.00285 1.86562 A34 1.88396 0.00010 0.00000 -0.00124 -0.00126 1.88270 A35 1.90439 0.00013 0.00000 -0.00001 0.00008 1.90446 A36 1.96342 -0.00044 0.00000 0.00009 0.00008 1.96350 A37 1.89782 0.00010 0.00000 -0.00022 -0.00024 1.89758 A38 1.99319 -0.00025 0.00000 0.00066 0.00068 1.99388 A39 1.83798 0.00027 0.00000 0.00019 0.00017 1.83815 A40 1.97369 0.00001 0.00000 0.00035 0.00039 1.97408 A41 1.88228 0.00001 0.00000 -0.00199 -0.00203 1.88024 A42 1.87064 -0.00011 0.00000 0.00084 0.00084 1.87148 A43 1.83829 -0.00002 0.00000 0.00015 0.00016 1.83844 A44 2.30096 0.00003 0.00000 -0.00020 -0.00020 2.30076 A45 2.14389 -0.00001 0.00000 0.00004 0.00004 2.14393 A46 1.84100 -0.00001 0.00000 0.00003 0.00002 1.84102 A47 2.29839 0.00003 0.00000 -0.00005 -0.00005 2.29834 A48 2.14374 -0.00002 0.00000 0.00002 0.00002 2.14376 A49 1.93015 0.00006 0.00000 -0.00002 -0.00002 1.93013 D1 -1.13951 0.00070 0.00000 0.03356 0.03356 -1.10595 D2 3.03079 0.00034 0.00000 0.03260 0.03259 3.06338 D3 0.89444 0.00008 0.00000 0.03533 0.03533 0.92977 D4 0.96727 0.00036 0.00000 0.04369 0.04367 1.01094 D5 -1.14563 0.00001 0.00000 0.04272 0.04270 -1.10292 D6 3.00121 -0.00025 0.00000 0.04546 0.04544 3.04665 D7 3.05334 0.00037 0.00000 0.04084 0.04086 3.09421 D8 0.94045 0.00001 0.00000 0.03988 0.03990 0.98035 D9 -1.19590 -0.00025 0.00000 0.04262 0.04264 -1.15326 D10 0.27697 -0.00064 0.00000 -0.05172 -0.05174 0.22523 D11 2.38262 -0.00018 0.00000 -0.07069 -0.07073 2.31189 D12 -1.82527 -0.00064 0.00000 -0.07183 -0.07182 -1.89709 D13 -1.82619 -0.00050 0.00000 -0.06523 -0.06521 -1.89141 D14 0.27946 -0.00004 0.00000 -0.08420 -0.08420 0.19525 D15 2.35475 -0.00050 0.00000 -0.08534 -0.08529 2.26946 D16 2.36241 -0.00011 0.00000 -0.06384 -0.06388 2.29853 D17 -1.81513 0.00035 0.00000 -0.08281 -0.08287 -1.89800 D18 0.26017 -0.00011 0.00000 -0.08395 -0.08395 0.17621 D19 1.00638 -0.00035 0.00000 0.00427 0.00412 1.01051 D20 -1.81597 -0.00157 0.00000 0.00197 0.00187 -1.81410 D21 -3.13988 -0.00027 0.00000 0.00601 0.00595 -3.13393 D22 0.32095 -0.00148 0.00000 0.00371 0.00370 0.32465 D23 -0.89571 -0.00127 0.00000 0.00631 0.00630 -0.88941 D24 2.56512 -0.00249 0.00000 0.00401 0.00405 2.56917 D25 -1.44579 0.00198 0.00000 -0.00359 -0.00345 -1.44924 D26 2.61511 0.00207 0.00000 -0.00439 -0.00431 2.61080 D27 0.56770 0.00217 0.00000 -0.00590 -0.00582 0.56188 D28 0.44669 0.00246 0.00000 0.00249 0.00250 0.44919 D29 -1.77560 0.00255 0.00000 0.00169 0.00164 -1.77396 D30 2.46018 0.00265 0.00000 0.00018 0.00013 2.46031 D31 2.68510 0.00168 0.00000 0.00073 0.00079 2.68589 D32 0.46282 0.00178 0.00000 -0.00007 -0.00007 0.46275 D33 -1.58459 0.00188 0.00000 -0.00158 -0.00158 -1.58617 D34 0.77619 -0.00007 0.00000 0.04257 0.04253 0.81871 D35 -1.34004 -0.00038 0.00000 0.05695 0.05692 -1.28312 D36 2.90070 -0.00039 0.00000 0.05896 0.05892 2.95962 D37 2.95719 0.00007 0.00000 0.03562 0.03563 2.99282 D38 0.84096 -0.00024 0.00000 0.05000 0.05002 0.89098 D39 -1.20148 -0.00025 0.00000 0.05201 0.05202 -1.14946 D40 -1.14660 0.00052 0.00000 0.04075 0.04078 -1.10582 D41 3.02035 0.00022 0.00000 0.05513 0.05518 3.07553 D42 0.97791 0.00020 0.00000 0.05714 0.05717 1.03509 D43 -1.05499 0.00047 0.00000 -0.00712 -0.00696 -1.06195 D44 1.93588 0.00139 0.00000 -0.02446 -0.02435 1.91153 D45 3.08943 0.00028 0.00000 0.00330 0.00338 3.09281 D46 -0.20289 0.00119 0.00000 -0.01404 -0.01401 -0.21690 D47 0.95358 0.00071 0.00000 0.00554 0.00558 0.95916 D48 -2.33874 0.00162 0.00000 -0.01180 -0.01181 -2.35055 D49 2.67749 0.00134 0.00000 -0.00441 -0.00450 2.67299 D50 -1.53145 0.00128 0.00000 -0.00722 -0.00729 -1.53874 D51 0.64322 0.00092 0.00000 -0.00490 -0.00504 0.63818 D52 0.72319 0.00129 0.00000 0.00260 0.00260 0.72580 D53 2.79744 0.00123 0.00000 -0.00021 -0.00018 2.79726 D54 -1.31108 0.00086 0.00000 0.00211 0.00206 -1.30901 D55 -1.44071 0.00177 0.00000 0.00146 0.00145 -1.43926 D56 0.63354 0.00171 0.00000 -0.00135 -0.00134 0.63220 D57 2.80820 0.00134 0.00000 0.00097 0.00091 2.80912 D58 0.12308 -0.00046 0.00000 -0.00998 -0.00996 0.11312 D59 -2.90675 -0.00110 0.00000 0.00272 0.00275 -2.90399 D60 3.01299 0.00058 0.00000 -0.00877 -0.00878 3.00421 D61 -0.01684 -0.00006 0.00000 0.00393 0.00394 -0.01291 D62 2.86893 0.00113 0.00000 -0.00028 -0.00034 2.86859 D63 -0.26110 0.00101 0.00000 0.00035 0.00030 -0.26079 D64 0.02680 0.00000 0.00000 -0.00289 -0.00289 0.02391 D65 -3.10323 -0.00012 0.00000 -0.00226 -0.00224 -3.10547 D66 -2.99562 -0.00080 0.00000 0.01335 0.01341 -2.98221 D67 0.13519 -0.00084 0.00000 0.01326 0.01331 0.14850 D68 0.00066 0.00011 0.00000 -0.00351 -0.00353 -0.00287 D69 3.13147 0.00006 0.00000 -0.00361 -0.00363 3.12784 D70 0.57382 -0.00195 0.00000 -0.00605 -0.00610 0.56772 D71 2.80717 -0.00219 0.00000 -0.00508 -0.00508 2.80209 D72 -1.41078 -0.00232 0.00000 -0.00514 -0.00514 -1.41592 D73 -1.43211 -0.00231 0.00000 -0.00535 -0.00539 -1.43750 D74 0.80124 -0.00255 0.00000 -0.00438 -0.00437 0.79687 D75 2.86647 -0.00268 0.00000 -0.00444 -0.00443 2.86204 D76 2.76082 -0.00225 0.00000 -0.00385 -0.00391 2.75691 D77 -1.28901 -0.00249 0.00000 -0.00288 -0.00289 -1.29190 D78 0.77622 -0.00262 0.00000 -0.00294 -0.00295 0.77327 D79 0.01695 -0.00011 0.00000 0.00161 0.00162 0.01858 D80 -3.11508 -0.00007 0.00000 0.00169 0.00172 -3.11336 D81 -0.02645 0.00007 0.00000 0.00060 0.00058 -0.02586 D82 3.10487 0.00018 0.00000 0.00004 0.00001 3.10488 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.125679 0.001800 NO RMS Displacement 0.022903 0.001200 NO Predicted change in Energy= 1.264078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035054 -0.162610 0.138348 2 6 0 0.048863 0.056186 1.682728 3 6 0 2.489270 0.072406 0.698905 4 6 0 1.413414 0.046451 -0.444144 5 1 0 -0.404585 -1.153024 -0.091530 6 1 0 -0.716262 0.563242 -0.288400 7 1 0 1.655376 -0.766748 -1.115953 8 1 0 1.473765 0.969607 -1.007776 9 6 0 0.958988 -1.052681 2.106776 10 6 0 2.158731 -1.098194 1.562529 11 1 0 3.486875 0.066324 0.287402 12 1 0 -0.904188 0.013521 2.186864 13 6 0 2.250671 1.289412 1.654924 14 1 0 2.656468 1.009351 2.618701 15 1 0 2.747918 2.196204 1.336017 16 6 0 0.729748 1.466221 1.781476 17 1 0 0.440112 2.039086 2.651492 18 1 0 0.387150 2.011305 0.909587 19 6 0 2.778479 -2.416789 1.843463 20 6 0 0.679749 -2.346307 2.778009 21 8 0 1.832013 -3.117101 2.596928 22 8 0 3.828687 -2.880273 1.536455 23 8 0 -0.278305 -2.745837 3.356755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562058 0.000000 3 C 2.596472 2.631304 0.000000 4 C 1.575138 2.526990 1.569937 0.000000 5 H 1.081813 2.194493 3.240504 2.206400 0.000000 6 H 1.083060 2.174366 3.389857 2.197008 1.755412 7 H 2.189933 3.330273 2.166395 1.082204 2.332830 8 H 2.207271 3.178600 2.179216 1.083300 2.978804 9 C 2.378036 1.495905 2.364251 2.814567 2.588812 10 C 2.777823 2.408025 1.491780 2.427436 3.051148 11 H 3.532507 3.710386 1.079160 2.198817 4.095591 12 H 2.232226 1.079018 3.705813 3.506360 2.607970 13 C 3.103693 2.523802 1.565888 2.579155 4.008240 14 H 3.843167 2.929876 2.142764 3.442874 4.625070 15 H 3.839706 3.461904 2.232337 3.093754 4.815963 16 C 2.436777 1.568934 2.492108 2.727000 3.413987 17 H 3.374780 2.241310 3.446662 3.808001 4.292698 18 H 2.344989 2.129478 2.867512 2.597394 3.412047 19 C 3.988071 3.686766 2.754950 3.628237 3.933599 20 C 3.499613 2.714706 3.667044 4.079929 3.291498 21 O 4.273122 3.753017 3.769275 4.408107 4.010957 22 O 4.926347 4.788659 3.348707 4.280424 4.853279 23 O 4.134051 3.280356 4.760896 5.010550 3.800482 6 7 8 9 10 6 H 0.000000 7 H 2.842249 0.000000 8 H 2.340694 1.749175 0.000000 9 C 3.339841 3.309485 3.749010 0.000000 10 C 3.801564 2.745448 3.369191 1.318203 0.000000 11 H 4.271397 2.453120 2.558519 3.309457 2.178536 12 H 2.542526 4.250739 4.095666 2.148168 3.317707 13 C 3.620293 3.501418 2.792101 2.712567 2.391162 14 H 4.474993 4.254921 3.814669 2.719464 2.409355 15 H 4.160028 3.998110 2.936217 3.788086 3.354327 16 C 2.681548 3.773331 2.929183 2.550146 2.943834 17 H 3.486873 4.852135 3.949996 3.181977 3.739254 18 H 2.179353 3.664531 2.437652 3.338903 3.637832 19 C 5.063461 3.569614 4.615141 2.289251 1.483814 20 C 4.451650 4.313907 5.094891 1.483912 2.285293 21 O 5.325763 4.397823 5.461082 2.294395 2.291880 22 O 5.987023 4.028093 5.180767 3.449714 2.442384 23 O 4.942566 5.259375 5.993613 2.441335 3.445739 11 12 13 14 15 11 H 0.000000 12 H 4.784577 0.000000 13 C 2.212298 3.444415 0.000000 14 H 2.648365 3.722423 1.082577 0.000000 15 H 2.486371 4.338885 1.082232 1.749932 0.000000 16 C 3.434199 2.223606 1.536387 2.149867 2.191876 17 H 4.331683 2.475063 2.198473 2.444108 2.661039 18 H 3.711922 2.700024 2.132925 3.012439 2.406087 19 C 3.014798 4.425649 3.748341 3.514871 4.640921 20 C 4.461375 2.902947 4.116743 3.897850 5.195293 21 O 4.266928 4.178007 4.525484 4.208065 5.537147 22 O 3.218602 5.585444 4.459870 4.204109 5.194117 23 O 5.612999 3.061769 5.057191 4.822764 6.137196 16 17 18 19 20 16 C 0.000000 17 H 1.081199 0.000000 18 H 1.083826 1.742931 0.000000 19 C 4.390776 5.096636 5.118457 0.000000 20 C 3.940933 4.393758 4.750305 2.298480 0.000000 21 O 4.784015 5.341033 5.588855 1.397836 1.398079 22 O 5.343732 6.076664 6.013707 1.188280 3.426716 23 O 4.608590 4.889684 5.390905 3.426697 1.188461 21 22 23 21 O 0.000000 22 O 2.273192 0.000000 23 O 2.273459 4.494324 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 -1.541989 0.773297 1.381048 2 6 0 -1.112430 1.291218 -0.028655 3 6 0 -1.068270 -1.339614 -0.051734 4 6 0 -1.694672 -0.791114 1.279232 5 1 0 -0.809540 1.041943 2.130493 6 1 0 -2.489058 1.222853 1.653038 7 1 0 -1.184288 -1.260500 2.110105 8 1 0 -2.737311 -1.081470 1.325453 9 6 0 0.220257 0.636341 -0.209796 10 6 0 0.266128 -0.679585 -0.147398 11 1 0 -1.042470 -2.418459 -0.047861 12 1 0 -1.049535 2.365788 -0.103639 13 6 0 -1.828960 -0.770127 -1.296339 14 1 0 -1.121125 -0.765345 -2.115435 15 1 0 -2.679843 -1.367883 -1.596196 16 6 0 -2.217204 0.677463 -0.958350 17 1 0 -2.441651 1.271859 -1.833168 18 1 0 -3.115566 0.645460 -0.352874 19 6 0 1.677611 -1.118724 -0.018646 20 6 0 1.598659 1.176612 -0.109239 21 8 0 2.432156 0.057967 -0.016824 22 8 0 2.166011 -2.197531 0.079585 23 8 0 2.011285 2.290960 -0.089093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2870091 0.8016099 0.6126263 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1752961360 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699621613 A.U. after 12 cycles Convg = 0.8867D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002815509 0.001117750 -0.001998078 2 6 0.000598057 0.000686783 0.000615002 3 6 0.002237053 0.000783427 0.002162934 4 6 -0.000778368 -0.000878560 -0.000633771 5 1 0.000439614 -0.000064522 0.000022862 6 1 -0.000204731 -0.000779258 -0.000554624 7 1 0.000004833 0.000829741 -0.001044462 8 1 -0.000669159 -0.000105108 0.000520417 9 6 -0.001768961 -0.002407767 -0.002508946 10 6 -0.004789619 -0.001844857 -0.004376268 11 1 0.000565988 -0.002440437 0.001309609 12 1 -0.001716462 0.000552714 -0.003201927 13 6 0.001225495 -0.002533336 0.001683164 14 1 0.002527992 0.004543788 0.000257030 15 1 -0.002427304 -0.000443579 -0.005076783 16 6 -0.001058861 0.000189176 -0.001253416 17 1 0.002286621 -0.004627627 0.003844344 18 1 -0.001863275 0.004299060 0.004248673 19 6 0.002005484 0.001630111 0.002922463 20 6 0.000665889 0.001625066 0.003376380 21 8 0.000230041 0.000228606 0.000439050 22 8 -0.000187118 -0.000183409 -0.000371370 23 8 -0.000138716 -0.000177761 -0.000382282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076783 RMS 0.002073320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002648987 RMS 0.000987289 Search for a saddle point. Step number 125 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117118119120 121122123124125 Eigenvalues --- 0.00493 0.00538 0.00671 0.01513 0.01525 Eigenvalues --- 0.02001 0.02268 0.02572 0.03160 0.03306 Eigenvalues --- 0.04573 0.04682 0.04760 0.04910 0.04945 Eigenvalues --- 0.05012 0.05276 0.05833 0.05901 0.06957 Eigenvalues --- 0.07774 0.07787 0.08282 0.08304 0.09026 Eigenvalues --- 0.09285 0.09425 0.09880 0.11008 0.11334 Eigenvalues --- 0.11692 0.13082 0.14450 0.15216 0.21414 Eigenvalues --- 0.22125 0.23102 0.23472 0.24093 0.25142 Eigenvalues --- 0.25596 0.26316 0.27534 0.27755 0.28832 Eigenvalues --- 0.29921 0.33786 0.35198 0.36239 0.36817 Eigenvalues --- 0.36991 0.37129 0.37393 0.37656 0.37807 Eigenvalues --- 0.37847 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59532 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00599 -0.01109 0.00025 0.00064 -0.00009 R6 R7 R8 R9 R10 1 -0.00043 -0.00264 -0.00147 -0.00254 -0.00042 R11 R12 R13 R14 R15 1 0.00516 -0.00153 0.00047 -0.00045 -0.00016 R16 R17 R18 R19 R20 1 -0.00094 -0.00058 0.00020 0.00803 -0.00006 R21 R22 R23 R24 R25 1 0.00003 0.00082 0.00002 -0.00009 0.00003 A1 A2 A3 A4 A5 1 -0.00625 -0.02855 0.03335 -0.01035 0.00904 A6 A7 A8 A9 A10 1 0.00359 -0.02139 0.00146 0.02096 0.00968 A11 A12 A13 A14 A15 1 -0.00660 -0.00490 0.04215 0.00819 -0.05176 A16 A17 A18 A19 A20 1 -0.00740 -0.00310 0.01025 -0.01014 0.02026 A21 A22 A23 A24 A25 1 -0.01825 0.04645 -0.03794 0.00149 -0.01012 A26 A27 A28 A29 A30 1 0.01107 -0.00024 0.01056 -0.00377 0.00076 A31 A32 A33 A34 A35 1 0.00766 -0.00296 -0.00665 0.00454 0.00040 A36 A37 A38 A39 A40 1 -0.00235 0.00295 -0.00473 0.00048 -0.00401 A41 A42 A43 A44 A45 1 0.00838 -0.00199 -0.00059 0.00071 -0.00011 A46 A47 A48 A49 D1 1 -0.00020 0.00032 -0.00009 0.00016 -0.10823 D2 D3 D4 D5 D6 1 -0.10678 -0.11555 -0.14194 -0.14048 -0.14925 D7 D8 D9 D10 D11 1 -0.13391 -0.13246 -0.14123 0.16902 0.23361 D12 D13 D14 D15 D16 1 0.23701 0.21418 0.27877 0.28216 0.21045 D17 D18 D19 D20 D21 1 0.27504 0.27844 -0.01515 -0.01764 -0.02165 D22 D23 D24 D25 D26 1 -0.02413 -0.02573 -0.02821 0.02129 0.02788 D27 D28 D29 D30 D31 1 0.03256 0.00512 0.01171 0.01639 0.00861 D32 D33 D34 D35 D36 1 0.01520 0.01988 -0.14160 -0.19035 -0.19726 D37 D38 D39 D40 D41 1 -0.11864 -0.16739 -0.17430 -0.13725 -0.18600 D42 D43 D44 D45 D46 1 -0.19290 0.02511 0.09160 -0.01076 0.05573 D47 D48 D49 D50 D51 1 -0.01713 0.04935 0.02946 0.03843 0.02848 D52 D53 D54 D55 D56 1 0.00341 0.01238 0.00243 0.00874 0.01771 D57 D58 D59 D60 D61 1 0.00776 0.03113 -0.01738 0.03557 -0.01293 D62 D63 D64 D65 D66 1 0.00963 0.00689 0.00890 0.00616 -0.05270 D67 D68 D69 D70 D71 1 -0.05201 0.01217 0.01286 0.00652 -0.00045 D72 D73 D74 D75 D76 1 0.00022 0.00085 -0.00612 -0.00545 -0.00362 D77 D78 D79 D80 D81 1 -0.01060 -0.00993 -0.00631 -0.00693 -0.00094 D82 1 0.00149 RFO step: Lambda0=5.739380353D-03 Lambda=-8.93180775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.02335320 RMS(Int)= 0.00046534 Iteration 2 RMS(Cart)= 0.00052800 RMS(Int)= 0.00007587 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95186 0.00212 0.00000 -0.00167 -0.00165 2.95021 R2 2.97658 -0.00103 0.00000 0.00190 0.00193 2.97851 R3 2.04433 -0.00010 0.00000 -0.00006 -0.00006 2.04427 R4 2.04669 -0.00017 0.00000 -0.00024 -0.00024 2.04644 R5 2.82685 0.00016 0.00000 -0.00073 -0.00073 2.82612 R6 2.03905 0.00000 0.00000 0.00019 0.00019 2.03924 R7 2.96486 0.00039 0.00000 -0.00008 -0.00011 2.96475 R8 2.96675 0.00149 0.00000 -0.00035 -0.00034 2.96641 R9 2.81906 0.00005 0.00000 0.00061 0.00060 2.81966 R10 2.03932 0.00004 0.00000 0.00018 0.00018 2.03950 R11 2.95910 0.00056 0.00000 -0.00241 -0.00240 2.95670 R12 2.04507 0.00003 0.00000 0.00044 0.00044 2.04550 R13 2.04714 -0.00040 0.00000 -0.00016 -0.00016 2.04698 R14 2.49104 0.00015 0.00000 -0.00021 -0.00022 2.49082 R15 2.80419 -0.00002 0.00000 0.00005 0.00005 2.80424 R16 2.80400 -0.00007 0.00000 0.00023 0.00023 2.80423 R17 2.04577 0.00000 0.00000 0.00020 0.00020 2.04597 R18 2.04512 0.00001 0.00000 0.00002 0.00002 2.04515 R19 2.90335 0.00073 0.00000 -0.00028 -0.00031 2.90304 R20 2.04317 0.00003 0.00000 0.00007 0.00007 2.04324 R21 2.04814 -0.00067 0.00000 -0.00003 -0.00003 2.04810 R22 2.64153 -0.00002 0.00000 -0.00019 -0.00019 2.64134 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64199 0.00002 0.00000 0.00012 0.00012 2.64211 R25 2.24587 -0.00001 0.00000 -0.00003 -0.00003 2.24584 A1 1.87300 0.00030 0.00000 0.00362 0.00317 1.87617 A2 1.93550 -0.00012 0.00000 0.00729 0.00739 1.94289 A3 1.90655 0.00033 0.00000 -0.00988 -0.00974 1.89681 A4 1.93590 -0.00040 0.00000 0.00240 0.00248 1.93838 A5 1.92168 0.00000 0.00000 -0.00225 -0.00213 1.91955 A6 1.89124 -0.00009 0.00000 -0.00141 -0.00145 1.88979 A7 1.78147 0.00025 0.00000 0.00895 0.00887 1.79034 A8 1.99209 -0.00017 0.00000 -0.00219 -0.00207 1.99002 A9 1.78383 0.00100 0.00000 -0.00377 -0.00388 1.77995 A10 1.95587 0.00023 0.00000 -0.00206 -0.00207 1.95381 A11 1.96526 -0.00097 0.00000 -0.00094 -0.00087 1.96439 A12 1.97083 -0.00026 0.00000 0.00057 0.00056 1.97139 A13 1.83039 0.00030 0.00000 -0.01028 -0.01038 1.82001 A14 1.93454 0.00004 0.00000 -0.00159 -0.00149 1.93304 A15 1.93151 0.00033 0.00000 0.01352 0.01344 1.94495 A16 2.00552 -0.00004 0.00000 0.00083 0.00080 2.00632 A17 1.79534 -0.00077 0.00000 0.00135 0.00145 1.79679 A18 1.95848 0.00012 0.00000 -0.00332 -0.00334 1.95513 A19 1.94241 0.00005 0.00000 0.00249 0.00198 1.94440 A20 1.91286 0.00009 0.00000 -0.00560 -0.00551 1.90735 A21 1.93557 -0.00040 0.00000 0.00507 0.00513 1.94071 A22 1.88724 0.00036 0.00000 -0.01250 -0.01236 1.87487 A23 1.90345 0.00012 0.00000 0.01069 0.01078 1.91423 A24 1.88063 -0.00020 0.00000 -0.00066 -0.00068 1.87996 A25 2.05138 -0.00005 0.00000 0.00217 0.00208 2.05345 A26 2.29155 0.00039 0.00000 -0.00029 -0.00024 2.29131 A27 1.90490 -0.00005 0.00000 0.00022 0.00023 1.90513 A28 1.99719 0.00038 0.00000 -0.00154 -0.00164 1.99555 A29 2.36655 -0.00030 0.00000 0.00048 0.00053 2.36708 A30 1.90991 0.00004 0.00000 -0.00016 -0.00016 1.90975 A31 1.86017 0.00002 0.00000 -0.00103 -0.00102 1.85915 A32 1.98372 -0.00032 0.00000 -0.00161 -0.00154 1.98218 A33 1.86562 0.00053 0.00000 0.00453 0.00438 1.87000 A34 1.88270 0.00011 0.00000 -0.00107 -0.00110 1.88161 A35 1.90446 0.00013 0.00000 0.00074 0.00082 1.90529 A36 1.96350 -0.00043 0.00000 -0.00148 -0.00147 1.96202 A37 1.89758 0.00009 0.00000 0.00085 0.00080 1.89838 A38 1.99388 -0.00025 0.00000 -0.00083 -0.00080 1.99308 A39 1.83815 0.00027 0.00000 0.00091 0.00090 1.83905 A40 1.97408 0.00001 0.00000 -0.00119 -0.00113 1.97295 A41 1.88024 0.00003 0.00000 -0.00086 -0.00089 1.87935 A42 1.87148 -0.00012 0.00000 0.00126 0.00125 1.87273 A43 1.83844 -0.00003 0.00000 0.00008 0.00007 1.83852 A44 2.30076 0.00003 0.00000 -0.00016 -0.00016 2.30060 A45 2.14393 -0.00001 0.00000 0.00008 0.00008 2.14402 A46 1.84102 -0.00001 0.00000 -0.00011 -0.00012 1.84090 A47 2.29834 0.00003 0.00000 0.00009 0.00009 2.29843 A48 2.14376 -0.00002 0.00000 0.00002 0.00003 2.14379 A49 1.93013 0.00006 0.00000 0.00002 0.00003 1.93015 D1 -1.10595 0.00053 0.00000 0.03514 0.03515 -1.07080 D2 3.06338 0.00018 0.00000 0.03294 0.03294 3.09632 D3 0.92977 -0.00008 0.00000 0.03593 0.03594 0.96571 D4 1.01094 0.00015 0.00000 0.04474 0.04472 1.05565 D5 -1.10292 -0.00020 0.00000 0.04254 0.04252 -1.06041 D6 3.04665 -0.00046 0.00000 0.04553 0.04551 3.09216 D7 3.09421 0.00017 0.00000 0.04122 0.04125 3.13546 D8 0.98035 -0.00018 0.00000 0.03902 0.03905 1.01940 D9 -1.15326 -0.00044 0.00000 0.04201 0.04204 -1.11122 D10 0.22523 -0.00037 0.00000 -0.05278 -0.05279 0.17243 D11 2.31189 0.00017 0.00000 -0.07040 -0.07044 2.24145 D12 -1.89709 -0.00027 0.00000 -0.07163 -0.07161 -1.96870 D13 -1.89141 -0.00017 0.00000 -0.06545 -0.06542 -1.95683 D14 0.19525 0.00037 0.00000 -0.08307 -0.08307 0.11219 D15 2.26946 -0.00007 0.00000 -0.08430 -0.08424 2.18522 D16 2.29853 0.00021 0.00000 -0.06377 -0.06381 2.23472 D17 -1.89800 0.00075 0.00000 -0.08139 -0.08146 -1.97945 D18 0.17621 0.00031 0.00000 -0.08262 -0.08263 0.09358 D19 1.01051 -0.00037 0.00000 0.00260 0.00245 1.01296 D20 -1.81410 -0.00157 0.00000 -0.00673 -0.00683 -1.82093 D21 -3.13393 -0.00030 0.00000 0.00445 0.00440 -3.12953 D22 0.32465 -0.00150 0.00000 -0.00488 -0.00488 0.31976 D23 -0.88941 -0.00129 0.00000 0.00267 0.00266 -0.88675 D24 2.56917 -0.00249 0.00000 -0.00666 -0.00662 2.56255 D25 -1.44924 0.00198 0.00000 0.00384 0.00398 -1.44526 D26 2.61080 0.00209 0.00000 0.00537 0.00546 2.61625 D27 0.56188 0.00219 0.00000 0.00370 0.00378 0.56565 D28 0.44919 0.00243 0.00000 0.01180 0.01181 0.46100 D29 -1.77396 0.00253 0.00000 0.01333 0.01329 -1.76067 D30 2.46031 0.00263 0.00000 0.01166 0.01161 2.47192 D31 2.68589 0.00168 0.00000 0.00862 0.00868 2.69458 D32 0.46275 0.00178 0.00000 0.01015 0.01016 0.47290 D33 -1.58617 0.00188 0.00000 0.00848 0.00848 -1.57770 D34 0.81871 -0.00028 0.00000 0.04129 0.04124 0.85996 D35 -1.28312 -0.00065 0.00000 0.05473 0.05471 -1.22842 D36 2.95962 -0.00068 0.00000 0.05664 0.05659 3.01622 D37 2.99282 -0.00011 0.00000 0.03474 0.03473 3.02755 D38 0.89098 -0.00048 0.00000 0.04818 0.04820 0.93918 D39 -1.14946 -0.00050 0.00000 0.05009 0.05008 -1.09937 D40 -1.10582 0.00031 0.00000 0.03917 0.03919 -1.06663 D41 3.07553 -0.00006 0.00000 0.05261 0.05265 3.12818 D42 1.03509 -0.00008 0.00000 0.05452 0.05454 1.08963 D43 -1.06195 0.00051 0.00000 -0.00480 -0.00465 -1.06660 D44 1.91153 0.00151 0.00000 -0.01552 -0.01541 1.89613 D45 3.09281 0.00026 0.00000 0.00402 0.00408 3.09689 D46 -0.21690 0.00127 0.00000 -0.00669 -0.00667 -0.22357 D47 0.95916 0.00067 0.00000 0.00673 0.00677 0.96593 D48 -2.35055 0.00168 0.00000 -0.00398 -0.00399 -2.35454 D49 2.67299 0.00137 0.00000 0.00475 0.00466 2.67765 D50 -1.53874 0.00133 0.00000 0.00182 0.00175 -1.53699 D51 0.63818 0.00095 0.00000 0.00221 0.00208 0.64026 D52 0.72580 0.00128 0.00000 0.01046 0.01046 0.73626 D53 2.79726 0.00123 0.00000 0.00752 0.00755 2.80481 D54 -1.30901 0.00086 0.00000 0.00791 0.00788 -1.30113 D55 -1.43926 0.00176 0.00000 0.01041 0.01040 -1.42886 D56 0.63220 0.00171 0.00000 0.00747 0.00749 0.63968 D57 2.80912 0.00134 0.00000 0.00787 0.00782 2.81693 D58 0.11312 -0.00041 0.00000 -0.01117 -0.01116 0.10196 D59 -2.90399 -0.00111 0.00000 -0.00334 -0.00332 -2.90731 D60 3.00421 0.00062 0.00000 -0.00398 -0.00400 3.00022 D61 -0.01291 -0.00008 0.00000 0.00384 0.00385 -0.00905 D62 2.86859 0.00113 0.00000 0.00581 0.00575 2.87433 D63 -0.26079 0.00101 0.00000 0.00607 0.00603 -0.25477 D64 0.02391 0.00001 0.00000 -0.00321 -0.00321 0.02070 D65 -3.10547 -0.00011 0.00000 -0.00295 -0.00293 -3.10840 D66 -2.98221 -0.00088 0.00000 0.00738 0.00742 -2.97479 D67 0.14850 -0.00091 0.00000 0.00754 0.00758 0.15607 D68 -0.00287 0.00012 0.00000 -0.00306 -0.00307 -0.00594 D69 3.12784 0.00008 0.00000 -0.00290 -0.00292 3.12492 D70 0.56772 -0.00192 0.00000 -0.01535 -0.01539 0.55232 D71 2.80209 -0.00217 0.00000 -0.01668 -0.01668 2.78542 D72 -1.41592 -0.00229 0.00000 -0.01639 -0.01638 -1.43230 D73 -1.43750 -0.00228 0.00000 -0.01688 -0.01691 -1.45442 D74 0.79687 -0.00253 0.00000 -0.01821 -0.01819 0.77868 D75 2.86204 -0.00265 0.00000 -0.01792 -0.01790 2.84414 D76 2.75691 -0.00223 0.00000 -0.01510 -0.01516 2.74175 D77 -1.29190 -0.00248 0.00000 -0.01642 -0.01644 -1.30834 D78 0.77327 -0.00260 0.00000 -0.01614 -0.01615 0.75712 D79 0.01858 -0.00011 0.00000 0.00095 0.00097 0.01954 D80 -3.11336 -0.00008 0.00000 0.00081 0.00083 -3.11253 D81 -0.02586 0.00007 0.00000 0.00121 0.00120 -0.02466 D82 3.10488 0.00018 0.00000 0.00098 0.00095 3.10583 Item Value Threshold Converged? Maximum Force 0.002649 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.115381 0.001800 NO RMS Displacement 0.023330 0.001200 NO Predicted change in Energy=-1.208197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038489 -0.143951 0.135786 2 6 0 0.047625 0.053291 1.682065 3 6 0 2.488510 0.078656 0.700731 4 6 0 1.417019 0.024204 -0.445167 5 1 0 -0.447485 -1.113567 -0.114840 6 1 0 -0.691045 0.616401 -0.275034 7 1 0 1.653306 -0.827805 -1.069598 8 1 0 1.493488 0.913704 -1.058599 9 6 0 0.959776 -1.055148 2.101493 10 6 0 2.163072 -1.093399 1.564871 11 1 0 3.486974 0.079000 0.291019 12 1 0 -0.905786 0.003155 2.185046 13 6 0 2.245098 1.295316 1.653892 14 1 0 2.661904 1.021735 2.614945 15 1 0 2.733208 2.204670 1.328193 16 6 0 0.724566 1.464233 1.793275 17 1 0 0.439878 2.024196 2.673312 18 1 0 0.374660 2.019504 0.930789 19 6 0 2.786022 -2.411065 1.843721 20 6 0 0.683085 -2.351029 2.769479 21 8 0 1.839083 -3.116977 2.591161 22 8 0 3.838963 -2.869942 1.539170 23 8 0 -0.275545 -2.755429 3.343846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561185 0.000000 3 C 2.598931 2.630889 0.000000 4 C 1.576162 2.530059 1.569758 0.000000 5 H 1.081779 2.198990 3.272097 2.209075 0.000000 6 H 1.082930 2.166325 3.369103 2.196264 1.754359 7 H 2.186956 3.305478 2.157151 1.082434 2.325198 8 H 2.211820 3.215909 2.186919 1.083217 2.961062 9 C 2.385544 1.495519 2.363191 2.803488 2.626010 10 C 2.791166 2.409097 1.492099 2.417826 3.104327 11 H 3.535915 3.710092 1.079257 2.197654 4.131211 12 H 2.230092 1.079119 3.705420 3.509115 2.597418 13 C 3.096918 2.524342 1.564616 2.589881 4.022577 14 H 3.846710 2.939831 2.140953 3.450955 4.656130 15 H 3.823631 3.459192 2.230139 3.103480 4.817660 16 C 2.432237 1.568877 2.494989 2.750236 3.414624 17 H 3.371755 2.240737 3.445735 3.831408 4.290310 18 H 2.341636 2.130108 2.878920 2.638369 3.403733 19 C 4.004336 3.687546 2.755658 3.611607 3.996877 20 C 3.511154 2.714228 3.666421 4.063784 3.335985 21 O 4.288709 3.753182 3.769290 4.389127 4.069949 22 O 4.943192 4.789567 3.349766 4.263740 4.918764 23 O 4.143387 3.279461 4.760052 4.994772 3.832464 6 7 8 9 10 6 H 0.000000 7 H 2.865841 0.000000 8 H 2.339775 1.748862 0.000000 9 C 3.341732 3.253996 3.761304 0.000000 10 C 3.801928 2.696447 3.370371 1.318085 0.000000 11 H 4.250301 2.456809 2.547977 3.309204 2.179434 12 H 2.544441 4.222814 4.136043 2.146465 3.317369 13 C 3.578074 3.503606 2.840449 2.716078 2.391780 14 H 4.445058 4.244281 3.856397 2.733920 2.413562 15 H 4.101029 4.013912 2.983332 3.790708 3.355343 16 C 2.645879 3.783125 3.004581 2.549040 2.943289 17 H 3.457400 4.859598 4.033664 3.174844 3.730609 18 H 2.135048 3.707243 2.536185 3.341616 3.645634 19 C 5.073920 3.503881 4.598717 2.289133 1.483936 20 C 4.467990 4.242647 5.096020 1.483937 2.285405 21 O 5.343663 4.321571 5.448539 2.294361 2.291966 22 O 5.997241 3.969016 5.154186 3.449550 2.442412 23 O 4.963685 5.187937 5.997794 2.441396 3.445860 11 12 13 14 15 11 H 0.000000 12 H 4.784290 0.000000 13 C 2.208869 3.446720 0.000000 14 H 2.640099 3.735068 1.082681 0.000000 15 H 2.482411 4.338565 1.082246 1.749329 0.000000 16 C 3.436065 2.224024 1.536222 2.150402 2.190705 17 H 4.329423 2.476656 2.197568 2.438388 2.664822 18 H 3.723085 2.697845 2.132103 3.010551 2.398951 19 C 3.017058 4.424297 3.750452 3.520555 4.644735 20 C 4.462017 2.899699 4.120710 3.913457 5.199490 21 O 4.268543 4.175459 4.528979 4.219779 5.542063 22 O 3.221496 5.584307 4.461271 4.205699 5.197970 23 O 5.613402 3.057745 5.061434 4.840131 6.141500 16 17 18 19 20 16 C 0.000000 17 H 1.081236 0.000000 18 H 1.083809 1.743750 0.000000 19 C 4.389770 5.085681 5.126212 0.000000 20 C 3.938391 4.383035 4.751575 2.298473 0.000000 21 O 4.781868 5.328807 5.593283 1.397738 1.398144 22 O 5.343137 6.065694 6.023139 1.188278 3.426733 23 O 4.605436 4.879166 5.389397 3.426683 1.188448 21 22 23 21 O 0.000000 22 O 2.273154 0.000000 23 O 2.273523 4.494346 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 -1.562751 0.773535 1.374609 2 6 0 -1.116975 1.287871 -0.030396 3 6 0 -1.065232 -1.342435 -0.050027 4 6 0 -1.667996 -0.796983 1.292842 5 1 0 -0.865367 1.076899 2.143941 6 1 0 -2.531459 1.197695 1.607916 7 1 0 -1.101672 -1.235919 2.104185 8 1 0 -2.695161 -1.126332 1.391933 9 6 0 0.217366 0.636153 -0.207518 10 6 0 0.267815 -0.679754 -0.151034 11 1 0 -1.038289 -2.421350 -0.046778 12 1 0 -1.053987 2.362559 -0.105078 13 6 0 -1.832087 -0.778492 -1.291770 14 1 0 -1.129949 -0.784124 -2.115887 15 1 0 -2.686597 -1.376386 -1.580889 16 6 0 -2.215895 0.672931 -0.966130 17 1 0 -2.428082 1.262450 -1.847331 18 1 0 -3.120304 0.648256 -0.369408 19 6 0 1.680819 -1.114267 -0.021874 20 6 0 1.594049 1.180968 -0.107556 21 8 0 2.431333 0.064877 -0.017554 22 8 0 2.172702 -2.191625 0.074854 23 8 0 2.002988 2.296635 -0.085984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850664 0.8018078 0.6127581 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0284630407 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699759996 A.U. after 12 cycles Convg = 0.7017D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826059 0.001502178 -0.002166038 2 6 0.000443671 0.000820242 0.000647972 3 6 0.002385835 0.000604737 0.002184366 4 6 -0.000880267 -0.001327396 -0.000617227 5 1 0.000971201 -0.000424072 0.000493682 6 1 -0.000578339 -0.001289277 -0.000989441 7 1 0.000002139 0.001264972 -0.001768272 8 1 -0.000784565 0.000405687 0.001225444 9 6 -0.001872905 -0.002447505 -0.002302105 10 6 -0.004975758 -0.001808279 -0.004426256 11 1 0.000564356 -0.002736843 0.001273225 12 1 -0.001717855 0.000845763 -0.003175896 13 6 0.001419456 -0.002230475 0.001490399 14 1 0.002417479 0.004426275 0.000206958 15 1 -0.002401611 -0.000457717 -0.004923190 16 6 -0.000868688 0.000118916 -0.001115270 17 1 0.002290790 -0.004531916 0.003656742 18 1 -0.001842974 0.004132775 0.004298842 19 6 0.002051349 0.001674747 0.002998922 20 6 0.000645779 0.001591388 0.003320657 21 8 0.000227631 0.000230603 0.000443962 22 8 -0.000192808 -0.000189154 -0.000379370 23 8 -0.000129974 -0.000175649 -0.000378110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975758 RMS 0.002094324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002611405 RMS 0.000992557 Search for a saddle point. Step number 126 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 32 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101 102103104106107 108109110111112 113114115116117 118120121122123 124125126 Eigenvalues --- 0.00450 0.00526 0.00660 0.01513 0.01525 Eigenvalues --- 0.01995 0.02264 0.02571 0.03160 0.03308 Eigenvalues --- 0.04568 0.04683 0.04759 0.04915 0.04945 Eigenvalues --- 0.05010 0.05279 0.05833 0.05901 0.06957 Eigenvalues --- 0.07776 0.07787 0.08282 0.08304 0.09029 Eigenvalues --- 0.09287 0.09422 0.09882 0.11006 0.11337 Eigenvalues --- 0.11693 0.13083 0.14452 0.15220 0.21418 Eigenvalues --- 0.22137 0.23104 0.23517 0.24105 0.25217 Eigenvalues --- 0.25599 0.26334 0.27535 0.27769 0.28904 Eigenvalues --- 0.29933 0.33788 0.35205 0.36239 0.36817 Eigenvalues --- 0.36991 0.37129 0.37392 0.37661 0.37807 Eigenvalues --- 0.37848 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59569 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00509 -0.00321 0.00019 0.00082 0.00365 R6 R7 R8 R9 R10 1 -0.00073 0.00227 0.00326 -0.00194 -0.00071 R11 R12 R13 R14 R15 1 0.00964 -0.00132 0.00050 0.00090 -0.00006 R16 R17 R18 R19 R20 1 -0.00081 -0.00066 -0.00026 -0.00279 -0.00031 R21 R22 R23 R24 R25 1 0.00014 0.00050 0.00001 -0.00048 0.00012 A1 A2 A3 A4 A5 1 -0.01205 -0.02186 0.03065 -0.00725 0.00624 A6 A7 A8 A9 A10 1 0.00533 -0.03267 0.00947 0.00818 0.00494 A11 A12 A13 A14 A15 1 0.00787 0.00000 0.02947 0.00308 -0.03903 A16 A17 A18 A19 A20 1 0.00012 -0.00664 0.01154 -0.00373 0.01622 A21 A22 A23 A24 A25 1 -0.01554 0.03615 -0.03308 0.00235 -0.00480 A26 A27 A28 A29 A30 1 -0.00361 -0.00112 0.00300 -0.00097 0.00069 A31 A32 A33 A34 A35 1 0.00133 0.00899 -0.01832 0.00336 -0.00361 A36 A37 A38 A39 A40 1 0.00763 -0.00569 0.00642 -0.00484 0.00850 A41 A42 A43 A44 A45 1 -0.00128 -0.00443 -0.00018 0.00042 -0.00024 A46 A47 A48 A49 D1 1 0.00070 -0.00059 -0.00011 -0.00025 -0.11812 D2 D3 D4 D5 D6 1 -0.10770 -0.11810 -0.14839 -0.13797 -0.14837 D7 D8 D9 D10 D11 1 -0.13557 -0.12515 -0.13555 0.17397 0.22669 D12 D13 D14 D15 D16 1 0.23036 0.21324 0.26596 0.26963 0.20715 D17 D18 D19 D20 D21 1 0.25988 0.26355 -0.00359 0.03975 -0.00997 D22 D23 D24 D25 D26 1 0.03337 0.00088 0.04422 -0.03315 -0.04479 D27 D28 D29 D30 D31 1 -0.03971 -0.06342 -0.07505 -0.06998 -0.04981 D32 D33 D34 D35 D36 1 -0.06145 -0.05637 -0.13096 -0.17137 -0.17676 D37 D38 D39 D40 D41 1 -0.11047 -0.15089 -0.15628 -0.12214 -0.16255 D42 D43 D44 D45 D46 1 -0.16795 0.00988 0.03249 -0.01468 0.00793 D47 D48 D49 D50 D51 1 -0.02443 -0.00183 -0.03977 -0.02958 -0.02732 D52 D53 D54 D55 D56 1 -0.05456 -0.04438 -0.04212 -0.05679 -0.04661 D57 D58 D59 D60 D61 1 -0.04435 0.03913 0.02265 0.00458 -0.01190 D62 D63 D64 D65 D66 1 -0.03032 -0.03040 0.01071 0.01062 -0.01332 D67 D68 D69 D70 D71 1 -0.01424 0.00869 0.00778 0.07563 0.08606 D72 D73 D74 D75 D76 1 0.08477 0.08554 0.09597 0.09468 0.07891 D77 D78 D79 D80 D81 1 0.08934 0.08805 -0.00165 -0.00085 -0.00504 D82 1 -0.00497 RFO step: Lambda0=4.998061276D-03 Lambda=-9.06247704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.092 Iteration 1 RMS(Cart)= 0.02312556 RMS(Int)= 0.00047501 Iteration 2 RMS(Cart)= 0.00053811 RMS(Int)= 0.00007529 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95021 0.00225 0.00000 0.00168 0.00170 2.95191 R2 2.97851 -0.00111 0.00000 -0.00239 -0.00235 2.97616 R3 2.04427 -0.00010 0.00000 0.00006 0.00006 2.04433 R4 2.04644 -0.00018 0.00000 0.00023 0.00023 2.04667 R5 2.82612 0.00017 0.00000 0.00049 0.00049 2.82661 R6 2.03924 0.00000 0.00000 -0.00017 -0.00017 2.03906 R7 2.96475 0.00042 0.00000 -0.00006 -0.00009 2.96466 R8 2.96641 0.00156 0.00000 0.00019 0.00020 2.96661 R9 2.81966 0.00007 0.00000 -0.00065 -0.00066 2.81900 R10 2.03950 0.00004 0.00000 -0.00017 -0.00017 2.03933 R11 2.95670 0.00061 0.00000 0.00225 0.00225 2.95895 R12 2.04550 0.00002 0.00000 -0.00044 -0.00044 2.04507 R13 2.04698 -0.00042 0.00000 0.00014 0.00014 2.04712 R14 2.49082 0.00020 0.00000 0.00008 0.00007 2.49089 R15 2.80424 -0.00002 0.00000 -0.00004 -0.00005 2.80419 R16 2.80423 -0.00008 0.00000 -0.00027 -0.00027 2.80396 R17 2.04597 0.00000 0.00000 -0.00020 -0.00020 2.04577 R18 2.04515 0.00001 0.00000 0.00000 0.00000 2.04515 R19 2.90304 0.00076 0.00000 0.00100 0.00097 2.90401 R20 2.04324 0.00003 0.00000 -0.00005 -0.00005 2.04319 R21 2.04810 -0.00071 0.00000 0.00002 0.00002 2.04812 R22 2.64134 -0.00002 0.00000 0.00021 0.00021 2.64156 R23 2.24552 0.00000 0.00000 0.00001 0.00001 2.24552 R24 2.64211 0.00002 0.00000 -0.00008 -0.00008 2.64203 R25 2.24584 -0.00002 0.00000 0.00002 0.00002 2.24586 A1 1.87617 0.00028 0.00000 -0.00226 -0.00270 1.87348 A2 1.94289 -0.00015 0.00000 -0.00796 -0.00787 1.93502 A3 1.89681 0.00040 0.00000 0.00975 0.00988 1.90669 A4 1.93838 -0.00044 0.00000 -0.00287 -0.00280 1.93559 A5 1.91955 0.00001 0.00000 0.00230 0.00241 1.92195 A6 1.88979 -0.00009 0.00000 0.00141 0.00136 1.89116 A7 1.79034 0.00020 0.00000 -0.00802 -0.00810 1.78224 A8 1.99002 -0.00015 0.00000 0.00145 0.00158 1.99159 A9 1.77995 0.00105 0.00000 0.00480 0.00468 1.78463 A10 1.95381 0.00024 0.00000 0.00236 0.00235 1.95616 A11 1.96439 -0.00100 0.00000 -0.00018 -0.00010 1.96429 A12 1.97139 -0.00027 0.00000 -0.00084 -0.00085 1.97054 A13 1.82001 0.00036 0.00000 0.01132 0.01120 1.83121 A14 1.93304 0.00004 0.00000 0.00165 0.00175 1.93480 A15 1.94495 0.00029 0.00000 -0.01399 -0.01407 1.93088 A16 2.00632 -0.00004 0.00000 -0.00119 -0.00122 2.00510 A17 1.79679 -0.00081 0.00000 -0.00166 -0.00154 1.79525 A18 1.95513 0.00014 0.00000 0.00343 0.00340 1.95853 A19 1.94440 0.00005 0.00000 -0.00163 -0.00214 1.94226 A20 1.90735 0.00012 0.00000 0.00558 0.00567 1.91302 A21 1.94071 -0.00045 0.00000 -0.00529 -0.00523 1.93547 A22 1.87487 0.00043 0.00000 0.01266 0.01279 1.88766 A23 1.91423 0.00008 0.00000 -0.01105 -0.01096 1.90327 A24 1.87996 -0.00021 0.00000 0.00055 0.00054 1.88050 A25 2.05345 -0.00007 0.00000 -0.00228 -0.00237 2.05109 A26 2.29131 0.00038 0.00000 0.00142 0.00147 2.29278 A27 1.90513 -0.00005 0.00000 -0.00019 -0.00018 1.90495 A28 1.99555 0.00039 0.00000 0.00230 0.00221 1.99776 A29 2.36708 -0.00029 0.00000 -0.00070 -0.00068 2.36640 A30 1.90975 0.00002 0.00000 0.00022 0.00021 1.90996 A31 1.85915 0.00002 0.00000 0.00146 0.00147 1.86062 A32 1.98218 -0.00031 0.00000 0.00072 0.00078 1.98297 A33 1.87000 0.00050 0.00000 -0.00358 -0.00372 1.86628 A34 1.88161 0.00011 0.00000 0.00125 0.00122 1.88283 A35 1.90529 0.00013 0.00000 -0.00055 -0.00047 1.90482 A36 1.96202 -0.00041 0.00000 0.00073 0.00073 1.96275 A37 1.89838 0.00009 0.00000 -0.00024 -0.00027 1.89811 A38 1.99308 -0.00024 0.00000 0.00008 0.00010 1.99318 A39 1.83905 0.00026 0.00000 -0.00059 -0.00061 1.83844 A40 1.97295 0.00003 0.00000 0.00046 0.00051 1.97346 A41 1.87935 0.00002 0.00000 0.00130 0.00126 1.88061 A42 1.87273 -0.00013 0.00000 -0.00100 -0.00100 1.87174 A43 1.83852 -0.00002 0.00000 -0.00013 -0.00013 1.83839 A44 2.30060 0.00003 0.00000 0.00019 0.00019 2.30079 A45 2.14402 -0.00001 0.00000 -0.00006 -0.00006 2.14396 A46 1.84090 -0.00001 0.00000 0.00006 0.00005 1.84095 A47 2.29843 0.00003 0.00000 -0.00002 -0.00001 2.29842 A48 2.14379 -0.00002 0.00000 -0.00004 -0.00003 2.14376 A49 1.93015 0.00006 0.00000 0.00000 0.00000 1.93016 D1 -1.07080 0.00039 0.00000 -0.03459 -0.03458 -1.10538 D2 3.09632 0.00004 0.00000 -0.03297 -0.03296 3.06336 D3 0.96571 -0.00025 0.00000 -0.03588 -0.03587 0.92983 D4 1.05565 -0.00005 0.00000 -0.04450 -0.04452 1.01113 D5 -1.06041 -0.00040 0.00000 -0.04288 -0.04290 -1.10331 D6 3.09216 -0.00069 0.00000 -0.04580 -0.04581 3.04635 D7 3.13546 0.00000 0.00000 -0.04139 -0.04137 3.09409 D8 1.01940 -0.00035 0.00000 -0.03977 -0.03975 0.97965 D9 -1.11122 -0.00064 0.00000 -0.04269 -0.04266 -1.15388 D10 0.17243 -0.00014 0.00000 0.05259 0.05257 0.22501 D11 2.24145 0.00050 0.00000 0.07080 0.07076 2.31221 D12 -1.96870 0.00004 0.00000 0.07178 0.07180 -1.89690 D13 -1.95683 0.00012 0.00000 0.06565 0.06568 -1.89115 D14 0.11219 0.00076 0.00000 0.08386 0.08386 0.19605 D15 2.18522 0.00031 0.00000 0.08484 0.08490 2.27013 D16 2.23472 0.00051 0.00000 0.06424 0.06420 2.29891 D17 -1.97945 0.00115 0.00000 0.08244 0.08238 -1.89707 D18 0.09358 0.00069 0.00000 0.08343 0.08342 0.17700 D19 1.01296 -0.00040 0.00000 -0.00290 -0.00304 1.00992 D20 -1.82093 -0.00155 0.00000 0.00202 0.00192 -1.81901 D21 -3.12953 -0.00032 0.00000 -0.00490 -0.00496 -3.13449 D22 0.31976 -0.00147 0.00000 0.00001 0.00000 0.31977 D23 -0.88675 -0.00133 0.00000 -0.00420 -0.00421 -0.89095 D24 2.56255 -0.00248 0.00000 0.00071 0.00075 2.56331 D25 -1.44526 0.00201 0.00000 -0.00119 -0.00105 -1.44631 D26 2.61625 0.00209 0.00000 -0.00167 -0.00159 2.61467 D27 0.56565 0.00221 0.00000 -0.00011 -0.00003 0.56563 D28 0.46100 0.00241 0.00000 -0.00797 -0.00795 0.45305 D29 -1.76067 0.00249 0.00000 -0.00844 -0.00849 -1.76916 D30 2.47192 0.00261 0.00000 -0.00688 -0.00693 2.46499 D31 2.69458 0.00165 0.00000 -0.00558 -0.00552 2.68906 D32 0.47290 0.00173 0.00000 -0.00606 -0.00605 0.46685 D33 -1.57770 0.00185 0.00000 -0.00449 -0.00449 -1.58219 D34 0.85996 -0.00046 0.00000 -0.04199 -0.04202 0.81793 D35 -1.22842 -0.00091 0.00000 -0.05583 -0.05586 -1.28428 D36 3.01622 -0.00094 0.00000 -0.05769 -0.05773 2.95849 D37 3.02755 -0.00026 0.00000 -0.03535 -0.03535 2.99220 D38 0.93918 -0.00070 0.00000 -0.04920 -0.04919 0.88999 D39 -1.09937 -0.00074 0.00000 -0.05105 -0.05105 -1.15042 D40 -1.06663 0.00017 0.00000 -0.04005 -0.04001 -1.10664 D41 3.12818 -0.00027 0.00000 -0.05389 -0.05385 3.07433 D42 1.08963 -0.00031 0.00000 -0.05574 -0.05572 1.03391 D43 -1.06660 0.00054 0.00000 0.00548 0.00564 -1.06096 D44 1.89613 0.00158 0.00000 0.02057 0.02068 1.91681 D45 3.09689 0.00025 0.00000 -0.00382 -0.00375 3.09314 D46 -0.22357 0.00130 0.00000 0.01127 0.01130 -0.21228 D47 0.96593 0.00067 0.00000 -0.00624 -0.00620 0.95973 D48 -2.35454 0.00171 0.00000 0.00885 0.00885 -2.34569 D49 2.67765 0.00133 0.00000 -0.00059 -0.00069 2.67696 D50 -1.53699 0.00130 0.00000 0.00232 0.00225 -1.53475 D51 0.64026 0.00093 0.00000 0.00107 0.00094 0.64120 D52 0.73626 0.00122 0.00000 -0.00713 -0.00712 0.72914 D53 2.80481 0.00119 0.00000 -0.00422 -0.00419 2.80062 D54 -1.30113 0.00082 0.00000 -0.00546 -0.00550 -1.30663 D55 -1.42886 0.00172 0.00000 -0.00651 -0.00652 -1.43538 D56 0.63968 0.00168 0.00000 -0.00360 -0.00359 0.63610 D57 2.81693 0.00131 0.00000 -0.00484 -0.00489 2.81204 D58 0.10196 -0.00036 0.00000 0.01063 0.01065 0.11260 D59 -2.90731 -0.00109 0.00000 -0.00037 -0.00034 -2.90765 D60 3.00022 0.00063 0.00000 0.00712 0.00711 3.00733 D61 -0.00905 -0.00010 0.00000 -0.00388 -0.00388 -0.01293 D62 2.87433 0.00110 0.00000 -0.00193 -0.00199 2.87234 D63 -0.25477 0.00098 0.00000 -0.00247 -0.00251 -0.25728 D64 0.02070 0.00003 0.00000 0.00298 0.00298 0.02369 D65 -3.10840 -0.00010 0.00000 0.00245 0.00247 -3.10593 D66 -2.97479 -0.00090 0.00000 -0.01139 -0.01134 -2.98613 D67 0.15607 -0.00094 0.00000 -0.01137 -0.01133 0.14475 D68 -0.00594 0.00014 0.00000 0.00335 0.00333 -0.00261 D69 3.12492 0.00009 0.00000 0.00336 0.00334 3.12826 D70 0.55232 -0.00187 0.00000 0.01169 0.01165 0.56397 D71 2.78542 -0.00209 0.00000 0.01195 0.01196 2.79737 D72 -1.43230 -0.00223 0.00000 0.01184 0.01185 -1.42046 D73 -1.45442 -0.00221 0.00000 0.01215 0.01212 -1.44230 D74 0.77868 -0.00244 0.00000 0.01241 0.01243 0.79110 D75 2.84414 -0.00258 0.00000 0.01230 0.01232 2.85646 D76 2.74175 -0.00217 0.00000 0.01050 0.01044 2.75218 D77 -1.30834 -0.00240 0.00000 0.01076 0.01074 -1.29760 D78 0.75712 -0.00253 0.00000 0.01065 0.01064 0.76775 D79 0.01954 -0.00012 0.00000 -0.00139 -0.00137 0.01817 D80 -3.11253 -0.00008 0.00000 -0.00140 -0.00138 -3.11391 D81 -0.02466 0.00006 0.00000 -0.00079 -0.00081 -0.02547 D82 3.10583 0.00017 0.00000 -0.00032 -0.00035 3.10548 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.118868 0.001800 NO RMS Displacement 0.023136 0.001200 NO Predicted change in Energy=-1.677821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035122 -0.161191 0.136251 2 6 0 0.048027 0.055364 1.681017 3 6 0 2.488855 0.071192 0.697705 4 6 0 1.413404 0.047376 -0.445670 5 1 0 -0.404985 -1.151224 -0.094739 6 1 0 -0.715997 0.565288 -0.289933 7 1 0 1.654800 -0.764902 -1.118792 8 1 0 1.474566 0.971325 -1.007890 9 6 0 0.957510 -1.053882 2.105006 10 6 0 2.157384 -1.099182 1.561230 11 1 0 3.486702 0.064180 0.286791 12 1 0 -0.905617 0.012669 2.184046 13 6 0 2.250839 1.288190 1.653746 14 1 0 2.659203 1.009529 2.616846 15 1 0 2.746331 2.195175 1.332618 16 6 0 0.729781 1.464604 1.783416 17 1 0 0.442165 2.033721 2.656567 18 1 0 0.385512 2.013375 0.914513 19 6 0 2.778994 -2.416073 1.845913 20 6 0 0.679861 -2.346036 2.779721 21 8 0 1.833181 -3.115792 2.600775 22 8 0 3.830103 -2.878738 1.540754 23 8 0 -0.277614 -2.745215 3.359663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562086 0.000000 3 C 2.596091 2.631500 0.000000 4 C 1.574916 2.527274 1.569862 0.000000 5 H 1.081813 2.194170 3.239841 2.205976 0.000000 6 H 1.083050 2.174489 3.389784 2.197006 1.755347 7 H 2.189848 3.330688 2.166648 1.082202 2.332518 8 H 2.206991 3.178713 2.179008 1.083288 2.978551 9 C 2.378699 1.495778 2.364593 2.815413 2.589352 10 C 2.778035 2.407636 1.491751 2.428116 3.051340 11 H 3.532238 3.710584 1.079166 2.198942 4.094875 12 H 2.231917 1.079027 3.706086 3.506347 2.607324 13 C 3.103082 2.524477 1.565807 2.578462 4.007660 14 H 3.844909 2.933334 2.143034 3.443364 4.627179 15 H 3.836696 3.461360 2.231751 3.090638 4.813161 16 C 2.437507 1.568831 2.492931 2.728497 3.414340 17 H 3.376008 2.240745 3.446389 3.809559 4.293159 18 H 2.347629 2.129608 2.871086 2.602271 3.414405 19 C 3.990825 3.686919 2.754822 3.631083 3.937473 20 C 3.503239 2.715343 3.667457 4.082849 3.296511 21 O 4.277160 3.753526 3.769409 4.411651 4.016803 22 O 4.929265 4.788813 3.348397 4.283510 4.857480 23 O 4.138401 3.281332 4.761461 5.013847 3.806564 6 7 8 9 10 6 H 0.000000 7 H 2.842022 0.000000 8 H 2.340704 1.749076 0.000000 9 C 3.340370 3.310980 3.749523 0.000000 10 C 3.801787 2.747153 3.369512 1.318120 0.000000 11 H 4.271581 2.453346 2.558867 3.309498 2.178231 12 H 2.542030 4.250775 4.095454 2.148261 3.317543 13 C 3.619751 3.501060 2.790575 2.713234 2.390991 14 H 4.476459 4.255869 3.813598 2.723124 2.410976 15 H 4.156551 3.995360 2.931411 3.788513 3.354386 16 C 2.682875 3.774807 2.930770 2.549128 2.942859 17 H 3.489913 4.853463 3.952566 3.178537 3.735882 18 H 2.181964 3.669366 2.442856 3.339539 3.639476 19 C 5.066095 3.574863 4.617378 2.289213 1.483794 20 C 4.454998 4.318436 5.097297 1.483911 2.285267 21 O 5.329620 4.403825 5.464027 2.294354 2.291828 22 O 5.989972 4.034034 5.183350 3.449677 2.442382 23 O 4.946834 5.264259 5.996526 2.441373 3.445722 11 12 13 14 15 11 H 0.000000 12 H 4.784841 0.000000 13 C 2.212267 3.445488 0.000000 14 H 2.647186 3.726794 1.082577 0.000000 15 H 2.486572 4.338777 1.082246 1.750025 0.000000 16 C 3.435358 2.223319 1.536735 2.150435 2.191672 17 H 4.331759 2.474761 2.198355 2.442500 2.662346 18 H 3.716286 2.698435 2.133496 3.012527 2.404440 19 C 3.013862 4.426001 3.746657 3.513322 4.639843 20 C 4.461189 2.903801 4.116235 3.899249 5.194902 21 O 4.266249 4.178750 4.523976 4.207237 5.536102 22 O 3.217315 5.585795 4.457592 4.200904 5.192540 23 O 5.612960 3.063069 5.056835 4.824394 6.136824 16 17 18 19 20 16 C 0.000000 17 H 1.081207 0.000000 18 H 1.083818 1.743093 0.000000 19 C 4.388945 5.091031 5.120183 0.000000 20 C 3.939048 4.387931 4.750801 2.298536 0.000000 21 O 4.781799 5.334372 5.589953 1.397851 1.398103 22 O 5.341863 6.070866 6.015826 1.188281 3.426783 23 O 4.606732 4.883714 5.390981 3.426752 1.188458 21 22 23 21 O 0.000000 22 O 2.273222 0.000000 23 O 2.273476 4.494396 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 -1.546262 0.773026 1.380153 2 6 0 -1.112206 1.291570 -0.027974 3 6 0 -1.068307 -1.339462 -0.051155 4 6 0 -1.698651 -0.791164 1.277943 5 1 0 -0.815781 1.041344 2.131633 6 1 0 -2.493891 1.222842 1.649710 7 1 0 -1.191235 -1.260662 2.110566 8 1 0 -2.741470 -1.081361 1.320699 9 6 0 0.220741 0.636781 -0.206463 10 6 0 0.266064 -0.679097 -0.144410 11 1 0 -1.041780 -2.418295 -0.047316 12 1 0 -1.049331 2.366229 -0.101811 13 6 0 -1.826652 -0.770341 -1.297255 14 1 0 -1.118543 -0.768532 -2.116128 15 1 0 -2.678636 -1.367069 -1.596079 16 6 0 -2.213363 0.678754 -0.962394 17 1 0 -2.431194 1.272573 -1.839285 18 1 0 -3.115154 0.649756 -0.361899 19 6 0 1.677479 -1.119017 -0.017829 20 6 0 1.599520 1.176434 -0.107799 21 8 0 2.432579 0.057338 -0.016529 22 8 0 2.165502 -2.198115 0.079081 23 8 0 2.012774 2.290561 -0.088425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867439 0.8013947 0.6124873 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1147164116 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699930707 A.U. after 12 cycles Convg = 0.7942D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002795182 0.001064552 -0.001912739 2 6 0.000604467 0.000681702 0.000586020 3 6 0.002117160 0.000771493 0.002156573 4 6 -0.000726162 -0.000847390 -0.000608307 5 1 0.000415503 -0.000060381 0.000020446 6 1 -0.000187602 -0.000745203 -0.000543046 7 1 0.000007686 0.000812033 -0.001014773 8 1 -0.000655767 -0.000080954 0.000522540 9 6 -0.001789748 -0.002383236 -0.002444243 10 6 -0.004641938 -0.001841511 -0.004351014 11 1 0.000556508 -0.002400805 0.001297346 12 1 -0.001694112 0.000547935 -0.003166317 13 6 0.001204696 -0.002468286 0.001618020 14 1 0.002495469 0.004498501 0.000240794 15 1 -0.002398651 -0.000446240 -0.005005453 16 6 -0.001042251 0.000162635 -0.001265545 17 1 0.002274845 -0.004586942 0.003769392 18 1 -0.001849072 0.004242769 0.004210657 19 6 0.001952240 0.001604340 0.002880405 20 6 0.000656179 0.001607043 0.003316788 21 8 0.000224615 0.000225082 0.000430327 22 8 -0.000185310 -0.000181563 -0.000362191 23 8 -0.000133937 -0.000175573 -0.000375681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005005453 RMS 0.002041639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002617931 RMS 0.000970997 Search for a saddle point. Step number 127 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102 103104105106107 108109110111112 113114115116117 118119120121122 123124125126127 Eigenvalues --- 0.00449 0.00543 0.00657 0.01513 0.01525 Eigenvalues --- 0.01995 0.02265 0.02574 0.03160 0.03309 Eigenvalues --- 0.04569 0.04683 0.04761 0.04914 0.04946 Eigenvalues --- 0.05011 0.05280 0.05834 0.05903 0.06957 Eigenvalues --- 0.07775 0.07787 0.08282 0.08304 0.09027 Eigenvalues --- 0.09287 0.09422 0.09884 0.11014 0.11338 Eigenvalues --- 0.11694 0.13081 0.14464 0.15234 0.21424 Eigenvalues --- 0.22130 0.23103 0.23486 0.24093 0.25146 Eigenvalues --- 0.25597 0.26316 0.27504 0.27747 0.28835 Eigenvalues --- 0.29927 0.33779 0.35199 0.36246 0.36817 Eigenvalues --- 0.36991 0.37129 0.37392 0.37660 0.37807 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59534 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00536 -0.00340 0.00019 0.00084 0.00329 R6 R7 R8 R9 R10 1 -0.00070 0.00170 0.00270 -0.00220 -0.00068 R11 R12 R13 R14 R15 1 0.00915 -0.00137 0.00050 0.00060 -0.00006 R16 R17 R18 R19 R20 1 -0.00085 -0.00065 -0.00022 -0.00195 -0.00029 R21 R22 R23 R24 R25 1 0.00013 0.00059 0.00001 -0.00043 0.00011 A1 A2 A3 A4 A5 1 -0.01431 -0.02207 0.03189 -0.00703 0.00720 A6 A7 A8 A9 A10 1 0.00502 -0.03262 0.00959 0.00859 0.00530 A11 A12 A13 A14 A15 1 0.00757 -0.00064 0.03019 0.00418 -0.04118 A16 A17 A18 A19 A20 1 -0.00082 -0.00535 0.01127 -0.00759 0.01741 A21 A22 A23 A24 A25 1 -0.01557 0.03831 -0.03335 0.00234 -0.00586 A26 A27 A28 A29 A30 1 -0.00232 -0.00105 0.00308 -0.00108 0.00076 A31 A32 A33 A34 A35 1 0.00195 0.00829 -0.01802 0.00333 -0.00264 A36 A37 A38 A39 A40 1 0.00659 -0.00571 0.00585 -0.00448 0.00803 A41 A42 A43 A44 A45 1 -0.00053 -0.00434 -0.00028 0.00047 -0.00020 A46 A47 A48 A49 D1 1 0.00059 -0.00051 -0.00007 -0.00023 -0.11812 D2 D3 D4 D5 D6 1 -0.10826 -0.11837 -0.14901 -0.13915 -0.14926 D7 D8 D9 D10 D11 1 -0.13618 -0.12632 -0.13643 0.17470 0.22891 D12 D13 D14 D15 D16 1 0.23320 0.21505 0.26927 0.27356 0.20862 D17 D18 D19 D20 D21 1 0.26283 0.26712 -0.00545 0.03584 -0.01143 D22 D23 D24 D25 D26 1 0.02986 -0.00135 0.03994 -0.02771 -0.03827 D27 D28 D29 D30 D31 1 -0.03323 -0.05784 -0.06840 -0.06336 -0.04452 D32 D33 D34 D35 D36 1 -0.05508 -0.05004 -0.13292 -0.17447 -0.18035 D37 D38 D39 D40 D41 1 -0.11196 -0.15351 -0.15939 -0.12443 -0.16598 D42 D43 D44 D45 D46 1 -0.17186 0.01190 0.03693 -0.01439 0.01064 D47 D48 D49 D50 D51 1 -0.02417 0.00086 -0.03377 -0.02356 -0.02291 D52 D53 D54 D55 D56 1 -0.04925 -0.03904 -0.03840 -0.05100 -0.04080 D57 D58 D59 D60 D61 1 -0.04015 0.03879 0.02049 0.00618 -0.01212 D62 D63 D64 D65 D66 1 -0.02855 -0.02868 0.01079 0.01066 -0.01534 D67 D68 D69 D70 D71 1 -0.01619 0.00897 0.00813 0.06963 0.07893 D72 D73 D74 D75 D76 1 0.07798 0.07811 0.08742 0.08646 0.07153 D77 D78 D79 D80 D81 1 0.08083 0.07987 -0.00188 -0.00113 -0.00494 D82 1 -0.00483 RFO step: Lambda0=5.587082697D-03 Lambda=-8.68870373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.126 Iteration 1 RMS(Cart)= 0.02292809 RMS(Int)= 0.00048246 Iteration 2 RMS(Cart)= 0.00054623 RMS(Int)= 0.00007513 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95191 0.00203 0.00000 0.00161 0.00164 2.95356 R2 2.97616 -0.00102 0.00000 -0.00289 -0.00285 2.97331 R3 2.04433 -0.00009 0.00000 0.00007 0.00007 2.04440 R4 2.04667 -0.00017 0.00000 0.00022 0.00022 2.04688 R5 2.82661 0.00015 0.00000 0.00011 0.00010 2.82671 R6 2.03906 0.00000 0.00000 -0.00014 -0.00014 2.03892 R7 2.96466 0.00038 0.00000 -0.00046 -0.00048 2.96418 R8 2.96661 0.00140 0.00000 -0.00028 -0.00029 2.96632 R9 2.81900 0.00006 0.00000 -0.00071 -0.00072 2.81828 R10 2.03933 0.00004 0.00000 -0.00014 -0.00014 2.03919 R11 2.95895 0.00053 0.00000 0.00167 0.00167 2.96062 R12 2.04507 0.00002 0.00000 -0.00046 -0.00046 2.04461 R13 2.04712 -0.00038 0.00000 0.00015 0.00015 2.04727 R14 2.49089 0.00018 0.00000 -0.00005 -0.00007 2.49082 R15 2.80419 -0.00002 0.00000 -0.00007 -0.00008 2.80411 R16 2.80396 -0.00007 0.00000 -0.00027 -0.00026 2.80370 R17 2.04577 0.00000 0.00000 -0.00019 -0.00019 2.04559 R18 2.04515 0.00001 0.00000 0.00005 0.00005 2.04520 R19 2.90401 0.00071 0.00000 0.00182 0.00180 2.90581 R20 2.04319 0.00002 0.00000 -0.00003 -0.00003 2.04315 R21 2.04812 -0.00064 0.00000 0.00005 0.00005 2.04817 R22 2.64156 -0.00002 0.00000 0.00025 0.00025 2.64181 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64203 0.00002 0.00000 -0.00003 -0.00003 2.64200 R25 2.24586 -0.00002 0.00000 0.00001 0.00001 2.24587 A1 1.87348 0.00029 0.00000 -0.00243 -0.00286 1.87062 A2 1.93502 -0.00012 0.00000 -0.00815 -0.00806 1.92696 A3 1.90669 0.00033 0.00000 0.00989 0.01003 1.91672 A4 1.93559 -0.00039 0.00000 -0.00285 -0.00277 1.93281 A5 1.92195 -0.00001 0.00000 0.00257 0.00268 1.92463 A6 1.89116 -0.00009 0.00000 0.00120 0.00116 1.89231 A7 1.78224 0.00025 0.00000 -0.00709 -0.00717 1.77507 A8 1.99159 -0.00016 0.00000 0.00088 0.00100 1.99260 A9 1.78463 0.00096 0.00000 0.00558 0.00547 1.79010 A10 1.95616 0.00022 0.00000 0.00274 0.00273 1.95888 A11 1.96429 -0.00094 0.00000 -0.00118 -0.00109 1.96320 A12 1.97054 -0.00025 0.00000 -0.00126 -0.00128 1.96926 A13 1.83121 0.00030 0.00000 0.01214 0.01203 1.84324 A14 1.93480 0.00005 0.00000 0.00220 0.00230 1.93710 A15 1.93088 0.00030 0.00000 -0.01513 -0.01522 1.91566 A16 2.00510 -0.00005 0.00000 -0.00191 -0.00195 2.00314 A17 1.79525 -0.00072 0.00000 -0.00102 -0.00088 1.79437 A18 1.95853 0.00011 0.00000 0.00320 0.00317 1.96170 A19 1.94226 0.00006 0.00000 -0.00291 -0.00341 1.93885 A20 1.91302 0.00008 0.00000 0.00597 0.00607 1.91909 A21 1.93547 -0.00039 0.00000 -0.00537 -0.00534 1.93014 A22 1.88766 0.00036 0.00000 0.01351 0.01365 1.90131 A23 1.90327 0.00010 0.00000 -0.01120 -0.01113 1.89214 A24 1.88050 -0.00019 0.00000 0.00054 0.00053 1.88103 A25 2.05109 -0.00006 0.00000 -0.00284 -0.00292 2.04817 A26 2.29278 0.00038 0.00000 0.00273 0.00278 2.29555 A27 1.90495 -0.00005 0.00000 -0.00008 -0.00006 1.90490 A28 1.99776 0.00036 0.00000 0.00273 0.00263 2.00039 A29 2.36640 -0.00027 0.00000 -0.00086 -0.00086 2.36554 A30 1.90996 0.00002 0.00000 0.00020 0.00018 1.91014 A31 1.86062 0.00002 0.00000 0.00218 0.00219 1.86281 A32 1.98297 -0.00032 0.00000 -0.00037 -0.00031 1.98266 A33 1.86628 0.00051 0.00000 -0.00279 -0.00292 1.86336 A34 1.88283 0.00010 0.00000 0.00133 0.00131 1.88414 A35 1.90482 0.00013 0.00000 0.00004 0.00013 1.90495 A36 1.96275 -0.00041 0.00000 -0.00023 -0.00025 1.96250 A37 1.89811 0.00010 0.00000 0.00044 0.00043 1.89854 A38 1.99318 -0.00024 0.00000 -0.00086 -0.00084 1.99235 A39 1.83844 0.00026 0.00000 -0.00010 -0.00012 1.83832 A40 1.97346 -0.00001 0.00000 -0.00058 -0.00054 1.97292 A41 1.88061 0.00004 0.00000 0.00206 0.00202 1.88263 A42 1.87174 -0.00011 0.00000 -0.00075 -0.00075 1.87098 A43 1.83839 -0.00002 0.00000 -0.00016 -0.00016 1.83823 A44 2.30079 0.00003 0.00000 0.00021 0.00021 2.30100 A45 2.14396 -0.00001 0.00000 -0.00005 -0.00005 2.14391 A46 1.84095 -0.00001 0.00000 -0.00004 -0.00006 1.84090 A47 2.29842 0.00003 0.00000 0.00007 0.00008 2.29850 A48 2.14376 -0.00002 0.00000 -0.00002 -0.00002 2.14374 A49 1.93016 0.00006 0.00000 0.00005 0.00004 1.93020 D1 -1.10538 0.00052 0.00000 -0.03356 -0.03356 -1.13894 D2 3.06336 0.00017 0.00000 -0.03271 -0.03272 3.03064 D3 0.92983 -0.00008 0.00000 -0.03537 -0.03536 0.89447 D4 1.01113 0.00015 0.00000 -0.04346 -0.04348 0.96766 D5 -1.10331 -0.00019 0.00000 -0.04261 -0.04263 -1.14595 D6 3.04635 -0.00044 0.00000 -0.04527 -0.04528 3.00107 D7 3.09409 0.00017 0.00000 -0.04072 -0.04070 3.05339 D8 0.97965 -0.00017 0.00000 -0.03988 -0.03986 0.93979 D9 -1.15388 -0.00042 0.00000 -0.04253 -0.04250 -1.19638 D10 0.22501 -0.00036 0.00000 0.05178 0.05175 0.27675 D11 2.31221 0.00017 0.00000 0.07064 0.07060 2.38280 D12 -1.89690 -0.00026 0.00000 0.07176 0.07177 -1.82513 D13 -1.89115 -0.00017 0.00000 0.06501 0.06503 -1.82612 D14 0.19605 0.00036 0.00000 0.08387 0.08388 0.27992 D15 2.27013 -0.00006 0.00000 0.08500 0.08505 2.35518 D16 2.29891 0.00020 0.00000 0.06367 0.06363 2.36254 D17 -1.89707 0.00073 0.00000 0.08253 0.08247 -1.81460 D18 0.17700 0.00030 0.00000 0.08366 0.08365 0.26066 D19 1.00992 -0.00037 0.00000 -0.00399 -0.00414 1.00578 D20 -1.81901 -0.00155 0.00000 -0.00299 -0.00309 -1.82210 D21 -3.13449 -0.00029 0.00000 -0.00591 -0.00598 -3.14047 D22 0.31977 -0.00148 0.00000 -0.00492 -0.00493 0.31484 D23 -0.89095 -0.00125 0.00000 -0.00631 -0.00633 -0.89728 D24 2.56331 -0.00243 0.00000 -0.00531 -0.00528 2.55802 D25 -1.44631 0.00195 0.00000 0.00348 0.00362 -1.44269 D26 2.61467 0.00206 0.00000 0.00455 0.00463 2.61930 D27 0.56563 0.00216 0.00000 0.00601 0.00608 0.57171 D28 0.45305 0.00238 0.00000 -0.00221 -0.00219 0.45086 D29 -1.76916 0.00249 0.00000 -0.00113 -0.00118 -1.77034 D30 2.46499 0.00260 0.00000 0.00032 0.00028 2.46526 D31 2.68906 0.00166 0.00000 -0.00052 -0.00045 2.68861 D32 0.46685 0.00177 0.00000 0.00056 0.00056 0.46741 D33 -1.58219 0.00187 0.00000 0.00201 0.00201 -1.58018 D34 0.81793 -0.00027 0.00000 -0.04260 -0.04263 0.77530 D35 -1.28428 -0.00063 0.00000 -0.05690 -0.05693 -1.34121 D36 2.95849 -0.00066 0.00000 -0.05894 -0.05898 2.89951 D37 2.99220 -0.00011 0.00000 -0.03579 -0.03578 2.95643 D38 0.88999 -0.00047 0.00000 -0.05009 -0.05007 0.83992 D39 -1.15042 -0.00050 0.00000 -0.05213 -0.05212 -1.20254 D40 -1.10664 0.00029 0.00000 -0.04110 -0.04106 -1.14770 D41 3.07433 -0.00008 0.00000 -0.05540 -0.05536 3.01897 D42 1.03391 -0.00010 0.00000 -0.05743 -0.05740 0.97651 D43 -1.06096 0.00050 0.00000 0.00693 0.00709 -1.05387 D44 1.91681 0.00149 0.00000 0.02564 0.02576 1.94257 D45 3.09314 0.00025 0.00000 -0.00334 -0.00327 3.08987 D46 -0.21228 0.00125 0.00000 0.01537 0.01540 -0.19688 D47 0.95973 0.00065 0.00000 -0.00553 -0.00549 0.95423 D48 -2.34569 0.00164 0.00000 0.01318 0.01318 -2.33251 D49 2.67696 0.00137 0.00000 0.00537 0.00528 2.68224 D50 -1.53475 0.00132 0.00000 0.00824 0.00816 -1.52658 D51 0.64120 0.00096 0.00000 0.00562 0.00548 0.64668 D52 0.72914 0.00127 0.00000 -0.00198 -0.00198 0.72716 D53 2.80062 0.00122 0.00000 0.00089 0.00091 2.80153 D54 -1.30663 0.00086 0.00000 -0.00173 -0.00178 -1.30840 D55 -1.43538 0.00173 0.00000 -0.00078 -0.00079 -1.43617 D56 0.63610 0.00168 0.00000 0.00209 0.00210 0.63820 D57 2.81204 0.00132 0.00000 -0.00053 -0.00059 2.81146 D58 0.11260 -0.00039 0.00000 0.00991 0.00993 0.12254 D59 -2.90765 -0.00109 0.00000 -0.00378 -0.00375 -2.91140 D60 3.00733 0.00062 0.00000 0.00975 0.00974 3.01707 D61 -0.01293 -0.00008 0.00000 -0.00394 -0.00394 -0.01687 D62 2.87234 0.00111 0.00000 0.00143 0.00138 2.87372 D63 -0.25728 0.00099 0.00000 0.00072 0.00067 -0.25660 D64 0.02369 0.00001 0.00000 0.00281 0.00281 0.02650 D65 -3.10593 -0.00011 0.00000 0.00209 0.00211 -3.10382 D66 -2.98613 -0.00086 0.00000 -0.01461 -0.01456 -3.00068 D67 0.14475 -0.00090 0.00000 -0.01445 -0.01441 0.13034 D68 -0.00261 0.00012 0.00000 0.00362 0.00361 0.00100 D69 3.12826 0.00008 0.00000 0.00378 0.00376 3.13202 D70 0.56397 -0.00190 0.00000 0.00576 0.00571 0.56968 D71 2.79737 -0.00214 0.00000 0.00453 0.00453 2.80191 D72 -1.42046 -0.00226 0.00000 0.00460 0.00460 -1.41585 D73 -1.44230 -0.00225 0.00000 0.00465 0.00462 -1.43768 D74 0.79110 -0.00250 0.00000 0.00343 0.00344 0.79454 D75 2.85646 -0.00262 0.00000 0.00350 0.00351 2.85997 D76 2.75218 -0.00220 0.00000 0.00311 0.00305 2.75523 D77 -1.29760 -0.00245 0.00000 0.00188 0.00187 -1.29573 D78 0.76775 -0.00257 0.00000 0.00196 0.00194 0.76970 D79 0.01817 -0.00011 0.00000 -0.00178 -0.00176 0.01642 D80 -3.11391 -0.00008 0.00000 -0.00192 -0.00189 -3.11581 D81 -0.02547 0.00007 0.00000 -0.00044 -0.00045 -0.02592 D82 3.10548 0.00017 0.00000 0.00020 0.00018 3.10566 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.126719 0.001800 NO RMS Displacement 0.022932 0.001200 NO Predicted change in Energy=-1.821068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030948 -0.176861 0.134339 2 6 0 0.047662 0.056367 1.677794 3 6 0 2.488399 0.062277 0.693414 4 6 0 1.409902 0.071133 -0.447094 5 1 0 -0.361782 -1.184653 -0.078510 6 1 0 -0.737761 0.515654 -0.306212 7 1 0 1.654668 -0.697846 -1.167789 8 1 0 1.456545 1.027075 -0.954724 9 6 0 0.953598 -1.053958 2.106712 10 6 0 2.150204 -1.106030 1.556471 11 1 0 3.485867 0.046786 0.282000 12 1 0 -0.907121 0.021039 2.179067 13 6 0 2.256524 1.280291 1.651119 14 1 0 2.660610 0.999857 2.615395 15 1 0 2.756384 2.185007 1.330272 16 6 0 0.734830 1.463005 1.775795 17 1 0 0.447377 2.036104 2.646368 18 1 0 0.393131 2.010103 0.904790 19 6 0 2.772261 -2.420474 1.850604 20 6 0 0.676407 -2.340956 2.791311 21 8 0 1.828115 -3.113457 2.613965 22 8 0 3.822456 -2.886098 1.546789 23 8 0 -0.279444 -2.734612 3.377682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562955 0.000000 3 C 2.591691 2.631775 0.000000 4 C 1.573408 2.524097 1.569710 0.000000 5 H 1.081850 2.189150 3.205345 2.202661 0.000000 6 H 1.083165 2.182684 3.407772 2.197704 1.756203 7 H 2.192774 3.353900 2.176458 1.081961 2.342985 8 H 2.201852 3.139645 2.170694 1.083369 2.994295 9 C 2.372527 1.495833 2.366222 2.827714 2.553919 10 C 2.764641 2.405529 1.491371 2.438858 2.998235 11 H 3.527011 3.710739 1.079094 2.200409 4.055960 12 H 2.233329 1.078950 3.706538 3.502546 2.616819 13 C 3.107481 2.525425 1.566691 2.565409 3.990375 14 H 3.845099 2.932025 2.145396 3.435933 4.600441 15 H 3.844203 3.462521 2.232349 3.072540 4.802315 16 C 2.443349 1.568577 2.491705 2.708184 3.413370 17 H 3.381761 2.239926 3.446128 3.789073 4.295693 18 H 2.357170 2.129311 2.868598 2.573134 3.426841 19 C 3.979616 3.686197 2.753856 3.652881 3.882133 20 C 3.499022 2.717057 3.668790 4.104077 3.263548 21 O 4.269456 3.754227 3.769587 4.436958 3.970561 22 O 4.917692 4.787936 3.346770 4.305949 4.800454 23 O 4.138009 3.284232 4.763281 5.035375 3.788722 6 7 8 9 10 6 H 0.000000 7 H 2.817554 0.000000 8 H 2.344589 1.749285 0.000000 9 C 3.338649 3.367591 3.735778 0.000000 10 C 3.799972 2.798885 3.367105 1.318083 0.000000 11 H 4.290089 2.451460 2.570719 3.309622 2.176524 12 H 2.539673 4.275629 4.052120 2.150147 3.317401 13 C 3.658080 3.495925 2.737608 2.711808 2.390563 14 H 4.507678 4.266918 3.767792 2.718604 2.411762 15 H 4.204029 3.970506 2.872558 3.787320 3.354034 16 C 2.720432 3.765642 2.857733 2.548033 2.941314 17 H 3.526195 4.845599 3.873555 3.177417 3.736376 18 H 2.231327 3.635938 2.356902 3.338744 3.636245 19 C 5.058948 3.650638 4.635360 2.289212 1.483655 20 C 4.444630 4.396734 5.097550 1.483871 2.285158 21 O 5.318044 4.490760 5.478832 2.294258 2.291680 22 O 5.983402 4.105689 5.212295 3.449723 2.442368 23 O 4.934101 5.343268 5.994471 2.441384 3.445617 11 12 13 14 15 11 H 0.000000 12 H 4.785172 0.000000 13 C 2.215243 3.445736 0.000000 14 H 2.652192 3.725208 1.082477 0.000000 15 H 2.490583 4.338719 1.082272 1.750798 0.000000 16 C 3.435884 2.222139 1.537687 2.151293 2.192363 17 H 4.333594 2.472555 2.198815 2.444006 2.661915 18 H 3.715844 2.696445 2.135852 3.014668 2.407611 19 C 3.009506 4.427949 3.741850 3.506571 4.634809 20 C 4.459935 2.908852 4.112206 3.889607 5.190884 21 O 4.263020 4.182789 4.518366 4.196714 5.530215 22 O 3.211665 5.587497 4.452170 4.194335 5.186472 23 O 5.612218 3.069897 5.052880 4.813654 6.132764 16 17 18 19 20 16 C 0.000000 17 H 1.081189 0.000000 18 H 1.083847 1.742617 0.000000 19 C 4.386130 5.089147 5.117112 0.000000 20 C 3.937614 4.385444 4.750886 2.298664 0.000000 21 O 4.779311 5.331554 5.588500 1.397983 1.398085 22 O 5.338593 6.068633 6.012089 1.188283 3.426899 23 O 4.605951 4.880863 5.392575 3.426887 1.188464 21 22 23 21 O 0.000000 22 O 2.273313 0.000000 23 O 2.273455 4.494519 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 -1.533856 0.771392 1.384777 2 6 0 -1.107071 1.295410 -0.024509 3 6 0 -1.071487 -1.335989 -0.051198 4 6 0 -1.732414 -0.784559 1.261468 5 1 0 -0.774486 1.003711 2.119477 6 1 0 -2.459628 1.245038 1.687846 7 1 0 -1.288835 -1.282113 2.113710 8 1 0 -2.786553 -1.033953 1.244656 9 6 0 0.224686 0.637874 -0.202229 10 6 0 0.264208 -0.677900 -0.135010 11 1 0 -1.044550 -2.414736 -0.046647 12 1 0 -1.044532 2.370183 -0.095826 13 6 0 -1.820236 -0.762818 -1.302346 14 1 0 -1.107509 -0.758368 -2.117058 15 1 0 -2.671873 -1.356940 -1.607382 16 6 0 -2.206790 0.686176 -0.962530 17 1 0 -2.421827 1.283157 -1.837940 18 1 0 -3.110067 0.657771 -0.364193 19 6 0 1.673942 -1.124072 -0.013291 20 6 0 1.605921 1.171683 -0.106774 21 8 0 2.434232 0.049090 -0.015514 22 8 0 2.157673 -2.205211 0.082415 23 8 0 2.024150 2.284005 -0.090252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884950 0.8007764 0.6120723 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1839639505 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.700102499 A.U. after 12 cycles Convg = 0.9146D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827866 0.000746371 -0.001889551 2 6 0.000641155 0.000549685 0.000570539 3 6 0.002041741 0.000960069 0.001980267 4 6 -0.000788966 -0.000494699 -0.000541274 5 1 -0.000131485 0.000255592 -0.000520895 6 1 0.000182278 -0.000183988 -0.000145203 7 1 0.000000547 0.000257378 -0.000316201 8 1 -0.000551326 -0.000582378 -0.000309583 9 6 -0.001669251 -0.002293382 -0.002470911 10 6 -0.004181700 -0.001790420 -0.004069556 11 1 0.000548562 -0.002029598 0.001307454 12 1 -0.001634903 0.000250008 -0.003097173 13 6 0.000979643 -0.002653881 0.001768383 14 1 0.002509076 0.004495609 0.000255563 15 1 -0.002358966 -0.000453113 -0.004992626 16 6 -0.001225297 0.000275225 -0.001234216 17 1 0.002232291 -0.004593364 0.003795015 18 1 -0.001808475 0.004276489 0.004237578 19 6 0.001813974 0.001527324 0.002707525 20 6 0.000662115 0.001609787 0.003261506 21 8 0.000218167 0.000220796 0.000407723 22 8 -0.000175059 -0.000174438 -0.000337663 23 8 -0.000131987 -0.000175072 -0.000366700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992626 RMS 0.001990137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002636428 RMS 0.000971780 Search for a saddle point. Step number 128 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99100101103104 105106107109110 111113114115117 118119120121123 124125126127128 Eigenvalues --- 0.00490 0.00566 0.00664 0.01513 0.01525 Eigenvalues --- 0.02001 0.02265 0.02577 0.03161 0.03308 Eigenvalues --- 0.04569 0.04682 0.04762 0.04912 0.04948 Eigenvalues --- 0.05012 0.05282 0.05834 0.05904 0.06957 Eigenvalues --- 0.07773 0.07787 0.08282 0.08304 0.09025 Eigenvalues --- 0.09285 0.09424 0.09887 0.11024 0.11340 Eigenvalues --- 0.11694 0.13079 0.14485 0.15262 0.21435 Eigenvalues --- 0.22128 0.23103 0.23468 0.24082 0.25058 Eigenvalues --- 0.25595 0.26301 0.27483 0.27739 0.28765 Eigenvalues --- 0.29926 0.33773 0.35196 0.36258 0.36818 Eigenvalues --- 0.36991 0.37129 0.37393 0.37660 0.37806 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59503 1.04187 1.059131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00654 -0.01055 0.00025 0.00062 0.00049 R6 R7 R8 R9 R10 1 -0.00049 -0.00185 -0.00049 -0.00231 -0.00049 R11 R12 R13 R14 R15 1 0.00585 -0.00150 0.00044 -0.00032 -0.00020 R16 R17 R18 R19 R20 1 -0.00089 -0.00061 0.00015 0.00662 -0.00008 R21 R22 R23 R24 R25 1 -0.00003 0.00080 0.00002 -0.00014 0.00004 A1 A2 A3 A4 A5 1 -0.01028 -0.02736 0.03458 -0.00973 0.00967 A6 A7 A8 A9 A10 1 0.00346 -0.02382 0.00351 0.01912 0.00914 A11 A12 A13 A14 A15 1 -0.00435 -0.00461 0.03999 0.00836 -0.05095 A16 A17 A18 A19 A20 1 -0.00672 -0.00327 0.01056 -0.01302 0.02066 A21 A22 A23 A24 A25 1 -0.01785 0.04656 -0.03691 0.00122 -0.01006 A26 A27 A28 A29 A30 1 0.00930 -0.00024 0.00887 -0.00364 0.00061 A31 A32 A33 A34 A35 1 0.00691 -0.00088 -0.00899 0.00416 0.00030 A36 A37 A38 A39 A40 1 -0.00105 0.00134 -0.00310 -0.00006 -0.00207 A41 A42 A43 A44 A45 1 0.00724 -0.00260 -0.00049 0.00063 -0.00014 A46 A47 A48 A49 D1 1 -0.00014 0.00023 -0.00006 0.00008 -0.11089 D2 D3 D4 D5 D6 1 -0.10829 -0.11743 -0.14492 -0.14232 -0.15146 D7 D8 D9 D10 D11 1 -0.13590 -0.13329 -0.14243 0.17148 0.23511 D12 D13 D14 D15 D16 1 0.23852 0.21683 0.28045 0.28387 0.21250 D17 D18 D19 D20 D21 1 0.27612 0.27954 -0.01480 -0.00978 -0.02067 D22 D23 D24 D25 D26 1 -0.01566 -0.02291 -0.01790 0.01557 0.01963 D27 D28 D29 D30 D31 1 0.02452 -0.00355 0.00050 0.00540 0.00139 D32 D33 D34 D35 D36 1 0.00545 0.01034 -0.14218 -0.19036 -0.19688 D37 D38 D39 D40 D41 1 -0.11883 -0.16701 -0.17353 -0.13595 -0.18413 D42 D43 D44 D45 D46 1 -0.19066 0.02485 0.08440 -0.01057 0.04897 D47 D48 D49 D50 D51 1 -0.01760 0.04194 0.01876 0.02798 0.01942 D52 D53 D54 D55 D56 1 -0.00505 0.00418 -0.00438 -0.00059 0.00864 D57 D58 D59 D60 D61 1 0.00007 0.03249 -0.01110 0.03069 -0.01290 D62 D63 D64 D65 D66 1 0.00312 0.00091 0.00936 0.00715 -0.04624 D67 D68 D69 D70 D71 1 -0.04580 0.01167 0.01210 0.01573 0.01111 D72 D73 D74 D75 D76 1 0.01140 0.01222 0.00760 0.00790 0.00746 D77 D78 D79 D80 D81 1 0.00284 0.00313 -0.00551 -0.00590 -0.00173 D82 1 0.00023 RFO step: Lambda0=4.903491082D-03 Lambda=-8.80151910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02285237 RMS(Int)= 0.00048186 Iteration 2 RMS(Cart)= 0.00054469 RMS(Int)= 0.00007533 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95356 0.00213 0.00000 0.00196 0.00199 2.95555 R2 2.97331 -0.00104 0.00000 -0.00317 -0.00313 2.97018 R3 2.04440 -0.00010 0.00000 0.00007 0.00007 2.04448 R4 2.04688 -0.00018 0.00000 0.00019 0.00019 2.04707 R5 2.82671 0.00017 0.00000 0.00014 0.00014 2.82686 R6 2.03892 0.00000 0.00000 -0.00015 -0.00015 2.03878 R7 2.96418 0.00039 0.00000 -0.00056 -0.00059 2.96360 R8 2.96632 0.00148 0.00000 -0.00015 -0.00016 2.96617 R9 2.81828 0.00005 0.00000 -0.00069 -0.00071 2.81757 R10 2.03919 0.00004 0.00000 -0.00015 -0.00015 2.03905 R11 2.96062 0.00056 0.00000 0.00175 0.00175 2.96237 R12 2.04461 0.00003 0.00000 -0.00045 -0.00045 2.04416 R13 2.04727 -0.00039 0.00000 0.00013 0.00013 2.04740 R14 2.49082 0.00018 0.00000 -0.00010 -0.00012 2.49070 R15 2.80411 -0.00002 0.00000 -0.00006 -0.00007 2.80404 R16 2.80370 -0.00007 0.00000 -0.00027 -0.00026 2.80344 R17 2.04559 0.00000 0.00000 -0.00018 -0.00018 2.04540 R18 2.04520 0.00001 0.00000 0.00005 0.00005 2.04524 R19 2.90581 0.00072 0.00000 0.00200 0.00198 2.90779 R20 2.04315 0.00003 0.00000 -0.00002 -0.00002 2.04313 R21 2.04817 -0.00068 0.00000 -0.00001 -0.00001 2.04816 R22 2.64181 -0.00003 0.00000 0.00024 0.00024 2.64205 R23 2.24553 0.00000 0.00000 0.00001 0.00001 2.24554 R24 2.64200 0.00002 0.00000 -0.00004 -0.00004 2.64196 R25 2.24587 -0.00002 0.00000 0.00001 0.00001 2.24588 A1 1.87062 0.00032 0.00000 -0.00307 -0.00350 1.86712 A2 1.92696 -0.00008 0.00000 -0.00821 -0.00814 1.91882 A3 1.91672 0.00029 0.00000 0.01037 0.01052 1.92724 A4 1.93281 -0.00039 0.00000 -0.00292 -0.00285 1.92996 A5 1.92463 -0.00003 0.00000 0.00290 0.00301 1.92764 A6 1.89231 -0.00010 0.00000 0.00103 0.00100 1.89331 A7 1.77507 0.00029 0.00000 -0.00713 -0.00721 1.76787 A8 1.99260 -0.00016 0.00000 0.00104 0.00116 1.99376 A9 1.79010 0.00096 0.00000 0.00575 0.00563 1.79573 A10 1.95888 0.00020 0.00000 0.00275 0.00273 1.96162 A11 1.96320 -0.00096 0.00000 -0.00132 -0.00123 1.96197 A12 1.96926 -0.00025 0.00000 -0.00139 -0.00140 1.96786 A13 1.84324 0.00023 0.00000 0.01201 0.01189 1.85513 A14 1.93710 0.00003 0.00000 0.00251 0.00262 1.93972 A15 1.91566 0.00041 0.00000 -0.01529 -0.01539 1.90028 A16 2.00314 -0.00003 0.00000 -0.00202 -0.00207 2.00107 A17 1.79437 -0.00076 0.00000 -0.00098 -0.00084 1.79353 A18 1.96170 0.00010 0.00000 0.00317 0.00314 1.96484 A19 1.93885 0.00008 0.00000 -0.00391 -0.00441 1.93444 A20 1.91909 0.00004 0.00000 0.00620 0.00631 1.92540 A21 1.93014 -0.00038 0.00000 -0.00536 -0.00534 1.92480 A22 1.90131 0.00030 0.00000 0.01397 0.01413 1.91544 A23 1.89214 0.00016 0.00000 -0.01107 -0.01102 1.88112 A24 1.88103 -0.00020 0.00000 0.00037 0.00036 1.88139 A25 2.04817 -0.00003 0.00000 -0.00302 -0.00310 2.04507 A26 2.29555 0.00036 0.00000 0.00281 0.00285 2.29840 A27 1.90490 -0.00005 0.00000 -0.00007 -0.00005 1.90485 A28 2.00039 0.00035 0.00000 0.00267 0.00257 2.00296 A29 2.36554 -0.00029 0.00000 -0.00110 -0.00109 2.36444 A30 1.91014 0.00003 0.00000 0.00018 0.00017 1.91031 A31 1.86281 -0.00001 0.00000 0.00208 0.00209 1.86490 A32 1.98266 -0.00031 0.00000 -0.00028 -0.00022 1.98245 A33 1.86336 0.00055 0.00000 -0.00268 -0.00281 1.86055 A34 1.88414 0.00010 0.00000 0.00125 0.00123 1.88537 A35 1.90495 0.00013 0.00000 0.00010 0.00019 1.90514 A36 1.96250 -0.00042 0.00000 -0.00033 -0.00034 1.96216 A37 1.89854 0.00008 0.00000 0.00041 0.00040 1.89894 A38 1.99235 -0.00023 0.00000 -0.00094 -0.00092 1.99142 A39 1.83832 0.00026 0.00000 -0.00001 -0.00003 1.83828 A40 1.97292 0.00002 0.00000 -0.00064 -0.00059 1.97232 A41 1.88263 0.00002 0.00000 0.00218 0.00214 1.88477 A42 1.87098 -0.00012 0.00000 -0.00078 -0.00078 1.87020 A43 1.83823 -0.00002 0.00000 -0.00015 -0.00015 1.83809 A44 2.30100 0.00003 0.00000 0.00019 0.00019 2.30119 A45 2.14391 -0.00001 0.00000 -0.00004 -0.00004 2.14387 A46 1.84090 -0.00001 0.00000 -0.00004 -0.00005 1.84084 A47 2.29850 0.00003 0.00000 0.00007 0.00007 2.29857 A48 2.14374 -0.00002 0.00000 -0.00002 -0.00001 2.14373 A49 1.93020 0.00006 0.00000 0.00002 0.00002 1.93022 D1 -1.13894 0.00069 0.00000 -0.03325 -0.03325 -1.17219 D2 3.03064 0.00034 0.00000 -0.03248 -0.03248 2.99816 D3 0.89447 0.00009 0.00000 -0.03522 -0.03522 0.85925 D4 0.96766 0.00036 0.00000 -0.04346 -0.04348 0.92418 D5 -1.14595 0.00001 0.00000 -0.04269 -0.04271 -1.18865 D6 3.00107 -0.00024 0.00000 -0.04543 -0.04544 2.95563 D7 3.05339 0.00038 0.00000 -0.04076 -0.04074 3.01265 D8 0.93979 0.00002 0.00000 -0.03999 -0.03997 0.89982 D9 -1.19638 -0.00023 0.00000 -0.04273 -0.04270 -1.23909 D10 0.27675 -0.00063 0.00000 0.05143 0.05139 0.32814 D11 2.38280 -0.00018 0.00000 0.07052 0.07047 2.45327 D12 -1.82513 -0.00063 0.00000 0.07155 0.07155 -1.75358 D13 -1.82612 -0.00050 0.00000 0.06503 0.06504 -1.76108 D14 0.27992 -0.00004 0.00000 0.08413 0.08413 0.36405 D15 2.35518 -0.00050 0.00000 0.08515 0.08521 2.44038 D16 2.36254 -0.00011 0.00000 0.06374 0.06368 2.42622 D17 -1.81460 0.00035 0.00000 0.08283 0.08277 -1.73183 D18 0.26066 -0.00011 0.00000 0.08385 0.08385 0.34450 D19 1.00578 -0.00036 0.00000 -0.00445 -0.00460 1.00118 D20 -1.82210 -0.00154 0.00000 -0.00300 -0.00310 -1.82520 D21 -3.14047 -0.00027 0.00000 -0.00621 -0.00627 3.13644 D22 0.31484 -0.00145 0.00000 -0.00476 -0.00477 0.31007 D23 -0.89728 -0.00125 0.00000 -0.00690 -0.00692 -0.90420 D24 2.55802 -0.00244 0.00000 -0.00545 -0.00542 2.55260 D25 -1.44269 0.00195 0.00000 0.00473 0.00487 -1.43783 D26 2.61930 0.00204 0.00000 0.00596 0.00604 2.62534 D27 0.57171 0.00215 0.00000 0.00743 0.00751 0.57922 D28 0.45086 0.00242 0.00000 -0.00099 -0.00098 0.44988 D29 -1.77034 0.00251 0.00000 0.00024 0.00020 -1.77014 D30 2.46526 0.00261 0.00000 0.00171 0.00167 2.46693 D31 2.68861 0.00166 0.00000 0.00048 0.00054 2.68915 D32 0.46741 0.00175 0.00000 0.00172 0.00172 0.46913 D33 -1.58018 0.00186 0.00000 0.00318 0.00318 -1.57699 D34 0.77530 -0.00007 0.00000 -0.04265 -0.04269 0.73261 D35 -1.34121 -0.00037 0.00000 -0.05711 -0.05714 -1.39835 D36 2.89951 -0.00038 0.00000 -0.05907 -0.05911 2.84041 D37 2.95643 0.00007 0.00000 -0.03565 -0.03563 2.92079 D38 0.83992 -0.00023 0.00000 -0.05011 -0.05009 0.78983 D39 -1.20254 -0.00025 0.00000 -0.05206 -0.05205 -1.25460 D40 -1.14770 0.00051 0.00000 -0.04079 -0.04075 -1.18846 D41 3.01897 0.00021 0.00000 -0.05525 -0.05521 2.96376 D42 0.97651 0.00019 0.00000 -0.05721 -0.05718 0.91934 D43 -1.05387 0.00046 0.00000 0.00747 0.00763 -1.04624 D44 1.94257 0.00135 0.00000 0.02538 0.02549 1.96806 D45 3.08987 0.00027 0.00000 -0.00317 -0.00309 3.08678 D46 -0.19688 0.00116 0.00000 0.01475 0.01477 -0.18211 D47 0.95423 0.00069 0.00000 -0.00527 -0.00523 0.94900 D48 -2.33251 0.00158 0.00000 0.01264 0.01263 -2.31988 D49 2.68224 0.00133 0.00000 0.00570 0.00560 2.68784 D50 -1.52658 0.00126 0.00000 0.00847 0.00839 -1.51819 D51 0.64668 0.00092 0.00000 0.00588 0.00574 0.65242 D52 0.72716 0.00127 0.00000 -0.00145 -0.00145 0.72571 D53 2.80153 0.00120 0.00000 0.00132 0.00134 2.80287 D54 -1.30840 0.00085 0.00000 -0.00127 -0.00131 -1.30971 D55 -1.43617 0.00174 0.00000 -0.00011 -0.00012 -1.43628 D56 0.63820 0.00167 0.00000 0.00266 0.00267 0.64087 D57 2.81146 0.00133 0.00000 0.00008 0.00002 2.81148 D58 0.12254 -0.00045 0.00000 0.00974 0.00976 0.13229 D59 -2.91140 -0.00107 0.00000 -0.00338 -0.00335 -2.91475 D60 3.01707 0.00056 0.00000 0.00924 0.00924 3.02631 D61 -0.01687 -0.00007 0.00000 -0.00387 -0.00387 -0.02074 D62 2.87372 0.00111 0.00000 0.00098 0.00093 2.87465 D63 -0.25660 0.00099 0.00000 0.00032 0.00028 -0.25633 D64 0.02650 0.00000 0.00000 0.00280 0.00281 0.02931 D65 -3.10382 -0.00012 0.00000 0.00214 0.00216 -3.10167 D66 -3.00068 -0.00077 0.00000 -0.01392 -0.01386 -3.01454 D67 0.13034 -0.00082 0.00000 -0.01378 -0.01374 0.11660 D68 0.00100 0.00011 0.00000 0.00350 0.00349 0.00449 D69 3.13202 0.00006 0.00000 0.00364 0.00361 3.13563 D70 0.56968 -0.00193 0.00000 0.00464 0.00460 0.57428 D71 2.80191 -0.00217 0.00000 0.00324 0.00324 2.80515 D72 -1.41585 -0.00229 0.00000 0.00333 0.00333 -1.41252 D73 -1.43768 -0.00228 0.00000 0.00357 0.00354 -1.43415 D74 0.79454 -0.00251 0.00000 0.00217 0.00218 0.79672 D75 2.85997 -0.00264 0.00000 0.00226 0.00227 2.86224 D76 2.75523 -0.00222 0.00000 0.00215 0.00209 2.75732 D77 -1.29573 -0.00245 0.00000 0.00074 0.00073 -1.29500 D78 0.76970 -0.00258 0.00000 0.00083 0.00082 0.77052 D79 0.01642 -0.00011 0.00000 -0.00166 -0.00164 0.01478 D80 -3.11581 -0.00006 0.00000 -0.00178 -0.00175 -3.11756 D81 -0.02592 0.00007 0.00000 -0.00051 -0.00053 -0.02645 D82 3.10566 0.00017 0.00000 0.00008 0.00005 3.10571 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.130988 0.001800 NO RMS Displacement 0.022861 0.001200 NO Predicted change in Energy= 2.182720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026077 -0.192497 0.131991 2 6 0 0.047284 0.057450 1.674155 3 6 0 2.487620 0.053247 0.688802 4 6 0 1.406220 0.094547 -0.448125 5 1 0 -0.316960 -1.216250 -0.062440 6 1 0 -0.757306 0.464534 -0.323061 7 1 0 1.653160 -0.628530 -1.213831 8 1 0 1.438237 1.078922 -0.899589 9 6 0 0.949603 -1.053856 2.108389 10 6 0 2.142875 -1.112722 1.551783 11 1 0 3.484600 0.029090 0.276825 12 1 0 -0.908776 0.029446 2.173288 13 6 0 2.262090 1.272583 1.647858 14 1 0 2.662593 0.990820 2.613132 15 1 0 2.765879 2.175059 1.326766 16 6 0 0.739751 1.461397 1.768417 17 1 0 0.452919 2.037701 2.637062 18 1 0 0.400053 2.007517 0.896023 19 6 0 2.765313 -2.424752 1.855044 20 6 0 0.672826 -2.335730 2.802625 21 8 0 1.822883 -3.110996 2.626803 22 8 0 3.814523 -2.893349 1.552385 23 8 0 -0.281424 -2.723877 3.395255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564009 0.000000 3 C 2.586330 2.631763 0.000000 4 C 1.571752 2.520348 1.569628 0.000000 5 H 1.081890 2.184204 3.168857 2.199157 0.000000 6 H 1.083263 2.191336 3.423824 2.198494 1.756946 7 H 2.195723 3.374887 2.186585 1.081723 2.356371 8 H 2.196561 3.098760 2.162451 1.083438 3.008213 9 C 2.366440 1.495908 2.367785 2.839559 2.518542 10 C 2.750813 2.403284 1.490996 2.449447 2.944014 11 H 3.520643 3.710589 1.079016 2.202157 4.014701 12 H 2.235018 1.078873 3.706719 3.497892 2.626877 13 C 3.111273 2.526382 1.567620 2.552141 3.971260 14 H 3.845158 2.931330 2.147721 3.428275 4.572480 15 H 3.850692 3.463482 2.233050 3.054086 4.789025 16 C 2.449438 1.568267 2.490683 2.688032 3.411520 17 H 3.388008 2.239001 3.445836 3.768688 4.297467 18 H 2.367572 2.129013 2.867062 2.545301 3.438812 19 C 3.967837 3.685340 2.752765 3.674042 3.825915 20 C 3.494881 2.718834 3.670005 4.124498 3.231333 21 O 4.261498 3.754908 3.769636 4.461423 3.924413 22 O 4.905336 4.786870 3.344978 4.327757 4.742306 23 O 4.137871 3.287250 4.764968 5.056009 3.772249 6 7 8 9 10 6 H 0.000000 7 H 2.792598 0.000000 8 H 2.351652 1.749380 0.000000 9 C 3.336315 3.422432 3.719602 0.000000 10 C 3.796554 2.850067 3.362891 1.318019 0.000000 11 H 4.306186 2.451263 2.583349 3.309624 2.174736 12 H 2.538504 4.297559 4.006549 2.152052 3.317135 13 C 3.695162 3.489167 2.684348 2.710541 2.390213 14 H 4.538052 4.276318 3.721023 2.714738 2.412769 15 H 4.249784 3.943715 2.814393 3.786250 3.353844 16 C 2.758477 3.754453 2.784318 2.546786 2.939689 17 H 3.563963 4.835157 3.794471 3.175518 3.736167 18 H 2.281764 3.601458 2.272518 3.338240 3.633640 19 C 5.049848 3.725761 4.650254 2.289180 1.483516 20 C 4.433584 4.472975 5.094319 1.483836 2.285038 21 O 5.305043 4.576233 5.489881 2.294165 2.291541 22 O 5.974470 4.177660 5.238114 3.449730 2.442343 23 O 4.921210 5.420034 5.988672 2.441397 3.445495 11 12 13 14 15 11 H 0.000000 12 H 4.785218 0.000000 13 C 2.218227 3.446136 0.000000 14 H 2.656868 3.724564 1.082380 0.000000 15 H 2.494818 4.338587 1.082297 1.751521 0.000000 16 C 3.436647 2.220820 1.538734 2.152280 2.193072 17 H 4.335473 2.470300 2.199326 2.445239 2.661866 18 H 3.716450 2.693919 2.138356 3.016823 2.410548 19 C 3.004911 4.429819 3.737171 3.500197 4.630047 20 C 4.458487 2.914033 4.108427 3.880853 5.187123 21 O 4.259559 4.186885 4.512981 4.186907 5.524646 22 O 3.205706 5.589078 4.446813 4.187946 5.180667 23 O 5.611272 3.076940 5.049213 4.803949 6.128970 16 17 18 19 20 16 C 0.000000 17 H 1.081177 0.000000 18 H 1.083842 1.742103 0.000000 19 C 4.383214 5.086473 5.114605 0.000000 20 C 3.936018 4.382085 4.751140 2.298769 0.000000 21 O 4.776691 5.327850 5.587416 1.398112 1.398063 22 O 5.335232 6.065654 6.008985 1.188287 3.426995 23 O 4.604988 4.877165 5.394132 3.427001 1.188471 21 22 23 21 O 0.000000 22 O 2.273406 0.000000 23 O 2.273431 4.494627 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 -1.521275 0.768586 1.389767 2 6 0 -1.102122 1.299023 -0.020577 3 6 0 -1.074615 -1.332422 -0.050844 4 6 0 -1.765204 -0.777341 1.244804 5 1 0 -0.734487 0.963887 2.106222 6 1 0 -2.423584 1.264051 1.727127 7 1 0 -1.387244 -1.300257 2.113038 8 1 0 -2.825910 -0.984729 1.169104 9 6 0 0.228514 0.639013 -0.198152 10 6 0 0.262291 -0.676592 -0.125926 11 1 0 -1.047125 -2.411075 -0.045456 12 1 0 -1.040119 2.373940 -0.088959 13 6 0 -1.814366 -0.755490 -1.306769 14 1 0 -1.097500 -0.749085 -2.117701 15 1 0 -2.665990 -1.346814 -1.617314 16 6 0 -2.200251 0.693741 -0.962495 17 1 0 -2.411635 1.293774 -1.836692 18 1 0 -3.105345 0.666657 -0.366857 19 6 0 1.670304 -1.128990 -0.009073 20 6 0 1.612164 1.167003 -0.105900 21 8 0 2.435754 0.040956 -0.014812 22 8 0 2.149725 -2.212156 0.085444 23 8 0 2.035308 2.277507 -0.092072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904517 0.8002014 0.6117099 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2924223017 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699868265 A.U. after 12 cycles Convg = 0.8952D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002921268 0.000534295 -0.002044786 2 6 0.000595418 0.000395009 0.000584263 3 6 0.002132713 0.001251058 0.001723215 4 6 -0.001017943 -0.000262434 -0.000421694 5 1 -0.000683530 0.000534698 -0.001135581 6 1 0.000518563 0.000408562 0.000241573 7 1 0.000014213 -0.000400617 0.000331877 8 1 -0.000472484 -0.001103906 -0.001291705 9 6 -0.001561671 -0.002207607 -0.002435363 10 6 -0.003687682 -0.001705095 -0.003715759 11 1 0.000553855 -0.001658338 0.001323218 12 1 -0.001579418 -0.000046820 -0.003029251 13 6 0.000774366 -0.002860283 0.002000623 14 1 0.002507122 0.004497196 0.000274742 15 1 -0.002312075 -0.000470384 -0.004990368 16 6 -0.001399359 0.000419620 -0.001094606 17 1 0.002200358 -0.004611239 0.003823860 18 1 -0.001769715 0.004331061 0.004388641 19 6 0.001689967 0.001460271 0.002534477 20 6 0.000656109 0.001618873 0.003222598 21 8 0.000213372 0.000219978 0.000382510 22 8 -0.000166020 -0.000169433 -0.000313667 23 8 -0.000127428 -0.000174467 -0.000358818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990368 RMS 0.001980492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002698100 RMS 0.001010776 Search for a saddle point. Step number 129 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 52 56 57 58 62 66 67 68 72 76 80 84 85 86 90 94 95 96 100104105106110 114118119120124 127128129 Eigenvalues --- 0.00511 0.00573 0.00669 0.01513 0.01525 Eigenvalues --- 0.02010 0.02267 0.02583 0.03161 0.03308 Eigenvalues --- 0.04575 0.04681 0.04763 0.04911 0.04952 Eigenvalues --- 0.05016 0.05285 0.05833 0.05904 0.06957 Eigenvalues --- 0.07771 0.07788 0.08281 0.08304 0.09022 Eigenvalues --- 0.09288 0.09429 0.09889 0.11037 0.11342 Eigenvalues --- 0.11694 0.13092 0.14501 0.15287 0.21447 Eigenvalues --- 0.22122 0.23103 0.23445 0.24061 0.24956 Eigenvalues --- 0.25592 0.26285 0.27482 0.27743 0.28690 Eigenvalues --- 0.29924 0.33771 0.35192 0.36268 0.36819 Eigenvalues --- 0.36991 0.37129 0.37395 0.37659 0.37805 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59469 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00346 -0.01653 0.00017 0.00035 -0.00500 R6 R7 R8 R9 R10 1 0.00002 -0.00440 -0.00562 -0.00186 -0.00003 R11 R12 R13 R14 R15 1 -0.00050 -0.00126 0.00028 -0.00214 -0.00089 R16 R17 R18 R19 R20 1 -0.00076 -0.00047 0.00078 0.01690 0.00019 R21 R22 R23 R24 R25 1 0.00029 0.00116 0.00002 0.00081 -0.00010 A1 A2 A3 A4 A5 1 -0.00124 -0.02657 0.02669 -0.01000 0.00946 A6 A7 A8 A9 A10 1 0.00155 -0.00202 -0.00713 0.02790 0.01239 A11 A12 A13 A14 A15 1 -0.02192 -0.00818 0.04562 0.01087 -0.05169 A16 A17 A18 A19 A20 1 -0.01362 -0.00138 0.00840 -0.01458 0.01883 A21 A22 A23 A24 A25 1 -0.01631 0.04342 -0.03132 -0.00047 -0.01315 A26 A27 A28 A29 A30 1 0.03157 0.00196 0.01541 -0.00332 0.00005 A31 A32 A33 A34 A35 1 0.01515 -0.01537 0.00393 0.00488 0.00681 A36 A37 A38 A39 A40 1 -0.01331 0.01233 -0.01560 0.00584 -0.01553 A41 A42 A43 A44 A45 1 0.01445 0.00153 -0.00101 0.00109 -0.00005 A46 A47 A48 A49 D1 1 -0.00197 0.00206 -0.00003 0.00095 -0.07294 D2 D3 D4 D5 D6 1 -0.08300 -0.08793 -0.10069 -0.11075 -0.11568 D7 D8 D9 D10 D11 1 -0.09885 -0.10891 -0.11384 0.12518 0.18297 D12 D13 D14 D15 D16 1 0.18396 0.16370 0.22150 0.22249 0.16211 D17 D18 D19 D20 D21 1 0.21991 0.22089 -0.02412 -0.11311 -0.02769 D22 D23 D24 D25 D26 1 -0.11667 -0.04709 -0.13608 0.06783 0.09046 D27 D28 D29 D30 D31 1 0.09324 0.07148 0.09411 0.09689 0.06276 D32 D33 D34 D35 D36 1 0.08539 0.08816 -0.12231 -0.16563 -0.17091 D37 D38 D39 D40 D41 1 -0.10129 -0.14462 -0.14990 -0.11966 -0.16298 D42 D43 D44 D45 D46 1 -0.16827 0.03884 0.17996 0.00006 0.14119 D47 D48 D49 D50 D51 1 -0.00172 0.13941 0.08939 0.09650 0.07227 D52 D53 D54 D55 D56 1 0.05866 0.06577 0.04154 0.07148 0.07860 D57 D58 D59 D60 D61 1 0.05437 0.01594 -0.08830 0.09186 -0.01239 D62 D63 D64 D65 D66 1 0.08480 0.07799 0.00377 -0.00304 -0.12033 D67 D68 D69 D70 D71 1 -0.11641 0.01637 0.02029 -0.06042 -0.08304 D72 D73 D74 D75 D76 1 -0.08094 -0.08351 -0.10613 -0.10403 -0.08576 D77 D78 D79 D80 D81 1 -0.10838 -0.10628 -0.01388 -0.01736 0.00698 D82 1 0.01305 RFO step: Lambda0=7.881766160D-03 Lambda=-7.97511255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.02339105 RMS(Int)= 0.00047659 Iteration 2 RMS(Cart)= 0.00055346 RMS(Int)= 0.00007347 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95555 0.00248 0.00000 -0.00135 -0.00132 2.95423 R2 2.97018 -0.00113 0.00000 0.00310 0.00314 2.97332 R3 2.04448 -0.00012 0.00000 -0.00004 -0.00004 2.04443 R4 2.04707 -0.00020 0.00000 -0.00021 -0.00021 2.04686 R5 2.82686 0.00021 0.00000 0.00046 0.00046 2.82732 R6 2.03878 0.00000 0.00000 0.00010 0.00010 2.03888 R7 2.96360 0.00047 0.00000 0.00035 0.00032 2.96391 R8 2.96617 0.00175 0.00000 0.00077 0.00076 2.96693 R9 2.81757 0.00006 0.00000 0.00073 0.00073 2.81831 R10 2.03905 0.00004 0.00000 0.00011 0.00011 2.03916 R11 2.96237 0.00069 0.00000 -0.00153 -0.00154 2.96083 R12 2.04416 0.00004 0.00000 0.00043 0.00043 2.04460 R13 2.04740 -0.00048 0.00000 -0.00011 -0.00011 2.04729 R14 2.49070 0.00021 0.00000 0.00042 0.00045 2.49114 R15 2.80404 -0.00002 0.00000 0.00022 0.00022 2.80427 R16 2.80344 -0.00008 0.00000 0.00029 0.00031 2.80375 R17 2.04540 0.00000 0.00000 0.00019 0.00019 2.04559 R18 2.04524 0.00001 0.00000 -0.00010 -0.00010 2.04515 R19 2.90779 0.00080 0.00000 -0.00251 -0.00254 2.90525 R20 2.04313 0.00003 0.00000 0.00002 0.00002 2.04315 R21 2.04816 -0.00080 0.00000 -0.00006 -0.00006 2.04811 R22 2.64205 -0.00003 0.00000 -0.00035 -0.00037 2.64168 R23 2.24554 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64196 0.00001 0.00000 -0.00012 -0.00015 2.64180 R25 2.24588 -0.00002 0.00000 0.00000 0.00000 2.24589 A1 1.86712 0.00036 0.00000 0.00343 0.00304 1.87015 A2 1.91882 -0.00006 0.00000 0.00790 0.00797 1.92679 A3 1.92724 0.00029 0.00000 -0.00992 -0.00979 1.91745 A4 1.92996 -0.00042 0.00000 0.00269 0.00276 1.93273 A5 1.92764 -0.00006 0.00000 -0.00302 -0.00292 1.92472 A6 1.89331 -0.00011 0.00000 -0.00105 -0.00109 1.89222 A7 1.76787 0.00033 0.00000 0.00545 0.00539 1.77326 A8 1.99376 -0.00017 0.00000 -0.00061 -0.00049 1.99327 A9 1.79573 0.00104 0.00000 -0.00569 -0.00580 1.78994 A10 1.96162 0.00020 0.00000 -0.00296 -0.00298 1.95863 A11 1.96197 -0.00106 0.00000 0.00250 0.00259 1.96456 A12 1.96786 -0.00026 0.00000 0.00150 0.00149 1.96935 A13 1.85513 0.00015 0.00000 -0.01259 -0.01270 1.84243 A14 1.93972 0.00000 0.00000 -0.00253 -0.00243 1.93729 A15 1.90028 0.00063 0.00000 0.01555 0.01545 1.91573 A16 2.00107 0.00001 0.00000 0.00255 0.00249 2.00356 A17 1.79353 -0.00090 0.00000 0.00101 0.00118 1.79471 A18 1.96484 0.00010 0.00000 -0.00334 -0.00337 1.96147 A19 1.93444 0.00013 0.00000 0.00475 0.00428 1.93872 A20 1.92540 0.00001 0.00000 -0.00622 -0.00612 1.91928 A21 1.92480 -0.00040 0.00000 0.00512 0.00513 1.92993 A22 1.91544 0.00025 0.00000 -0.01375 -0.01361 1.90183 A23 1.88112 0.00024 0.00000 0.01050 0.01056 1.89168 A24 1.88139 -0.00023 0.00000 -0.00026 -0.00027 1.88112 A25 2.04507 0.00000 0.00000 0.00331 0.00324 2.04831 A26 2.29840 0.00034 0.00000 -0.00603 -0.00606 2.29234 A27 1.90485 -0.00007 0.00000 -0.00029 -0.00027 1.90458 A28 2.00296 0.00037 0.00000 -0.00293 -0.00306 1.99989 A29 2.36444 -0.00034 0.00000 0.00018 -0.00001 2.36443 A30 1.91031 0.00003 0.00000 -0.00012 -0.00019 1.91012 A31 1.86490 -0.00005 0.00000 -0.00281 -0.00280 1.86210 A32 1.98245 -0.00031 0.00000 0.00099 0.00105 1.98350 A33 1.86055 0.00061 0.00000 0.00264 0.00251 1.86306 A34 1.88537 0.00010 0.00000 -0.00132 -0.00134 1.88402 A35 1.90514 0.00013 0.00000 -0.00091 -0.00082 1.90432 A36 1.96216 -0.00045 0.00000 0.00115 0.00113 1.96329 A37 1.89894 0.00007 0.00000 -0.00117 -0.00117 1.89776 A38 1.99142 -0.00023 0.00000 0.00156 0.00158 1.99301 A39 1.83828 0.00028 0.00000 -0.00011 -0.00013 1.83815 A40 1.97232 0.00007 0.00000 0.00119 0.00122 1.97354 A41 1.88477 -0.00003 0.00000 -0.00226 -0.00230 1.88248 A42 1.87020 -0.00015 0.00000 0.00050 0.00051 1.87071 A43 1.83809 -0.00002 0.00000 0.00028 0.00031 1.83840 A44 2.30119 0.00003 0.00000 -0.00033 -0.00035 2.30083 A45 2.14387 -0.00001 0.00000 0.00005 0.00003 2.14390 A46 1.84084 0.00000 0.00000 0.00035 0.00036 1.84120 A47 2.29857 0.00003 0.00000 -0.00037 -0.00038 2.29819 A48 2.14373 -0.00003 0.00000 0.00001 0.00000 2.14373 A49 1.93022 0.00006 0.00000 -0.00017 -0.00018 1.93004 D1 -1.17219 0.00091 0.00000 0.03098 0.03096 -1.14123 D2 2.99816 0.00053 0.00000 0.03135 0.03133 3.02949 D3 0.85925 0.00024 0.00000 0.03370 0.03370 0.89295 D4 0.92418 0.00059 0.00000 0.04073 0.04070 0.96488 D5 -1.18865 0.00021 0.00000 0.04109 0.04107 -1.14758 D6 2.95563 -0.00009 0.00000 0.04345 0.04344 2.99906 D7 3.01265 0.00060 0.00000 0.03820 0.03821 3.05086 D8 0.89982 0.00022 0.00000 0.03856 0.03858 0.93840 D9 -1.23909 -0.00008 0.00000 0.04092 0.04094 -1.19814 D10 0.32814 -0.00096 0.00000 -0.04899 -0.04902 0.27912 D11 2.45327 -0.00056 0.00000 -0.06737 -0.06741 2.38586 D12 -1.75358 -0.00109 0.00000 -0.06839 -0.06838 -1.82196 D13 -1.76108 -0.00088 0.00000 -0.06214 -0.06213 -1.82322 D14 0.36405 -0.00047 0.00000 -0.08053 -0.08053 0.28352 D15 2.44038 -0.00100 0.00000 -0.08155 -0.08150 2.35889 D16 2.42622 -0.00043 0.00000 -0.06062 -0.06066 2.36556 D17 -1.73183 -0.00002 0.00000 -0.07900 -0.07906 -1.81089 D18 0.34450 -0.00055 0.00000 -0.08002 -0.08003 0.26448 D19 1.00118 -0.00035 0.00000 0.00552 0.00538 1.00656 D20 -1.82520 -0.00153 0.00000 0.01858 0.01847 -1.80673 D21 3.13644 -0.00024 0.00000 0.00668 0.00662 -3.14013 D22 0.31007 -0.00142 0.00000 0.01973 0.01971 0.32977 D23 -0.90420 -0.00133 0.00000 0.00836 0.00833 -0.89588 D24 2.55260 -0.00251 0.00000 0.02141 0.02142 2.57402 D25 -1.43783 0.00204 0.00000 -0.00720 -0.00708 -1.44491 D26 2.62534 0.00207 0.00000 -0.00903 -0.00896 2.61638 D27 0.57922 0.00218 0.00000 -0.01041 -0.01035 0.56887 D28 0.44988 0.00256 0.00000 -0.00292 -0.00290 0.44698 D29 -1.77014 0.00258 0.00000 -0.00474 -0.00478 -1.77492 D30 2.46693 0.00270 0.00000 -0.00613 -0.00616 2.46076 D31 2.68915 0.00170 0.00000 -0.00357 -0.00352 2.68563 D32 0.46913 0.00173 0.00000 -0.00539 -0.00540 0.46373 D33 -1.57699 0.00184 0.00000 -0.00678 -0.00678 -1.58378 D34 0.73261 0.00016 0.00000 0.04222 0.04220 0.77481 D35 -1.39835 -0.00011 0.00000 0.05618 0.05616 -1.34219 D36 2.84041 -0.00010 0.00000 0.05801 0.05798 2.89839 D37 2.92079 0.00027 0.00000 0.03522 0.03523 2.95603 D38 0.78983 0.00001 0.00000 0.04917 0.04919 0.83902 D39 -1.25460 0.00001 0.00000 0.05101 0.05102 -1.20358 D40 -1.18846 0.00084 0.00000 0.04021 0.04024 -1.14822 D41 2.96376 0.00057 0.00000 0.05417 0.05420 3.01796 D42 0.91934 0.00058 0.00000 0.05600 0.05602 0.97536 D43 -1.04624 0.00042 0.00000 -0.00898 -0.00884 -1.05508 D44 1.96806 0.00119 0.00000 -0.04243 -0.04232 1.92574 D45 3.08678 0.00031 0.00000 0.00191 0.00197 3.08875 D46 -0.18211 0.00108 0.00000 -0.03154 -0.03151 -0.21362 D47 0.94900 0.00080 0.00000 0.00390 0.00393 0.95293 D48 -2.31988 0.00156 0.00000 -0.02954 -0.02956 -2.34944 D49 2.68784 0.00124 0.00000 -0.00951 -0.00959 2.67825 D50 -1.51819 0.00116 0.00000 -0.01244 -0.01250 -1.53070 D51 0.65242 0.00082 0.00000 -0.00838 -0.00852 0.64390 D52 0.72571 0.00125 0.00000 -0.00181 -0.00182 0.72389 D53 2.80287 0.00116 0.00000 -0.00474 -0.00473 2.79814 D54 -1.30971 0.00083 0.00000 -0.00068 -0.00074 -1.31045 D55 -1.43628 0.00176 0.00000 -0.00373 -0.00375 -1.44003 D56 0.64087 0.00168 0.00000 -0.00666 -0.00666 0.63421 D57 2.81148 0.00134 0.00000 -0.00260 -0.00267 2.80881 D58 0.13229 -0.00053 0.00000 -0.00897 -0.00892 0.12337 D59 -2.91475 -0.00106 0.00000 0.01579 0.01586 -2.89889 D60 3.02631 0.00047 0.00000 -0.02042 -0.02045 3.00585 D61 -0.02074 -0.00006 0.00000 0.00434 0.00433 -0.01641 D62 2.87465 0.00112 0.00000 -0.01401 -0.01401 2.86064 D63 -0.25633 0.00099 0.00000 -0.01257 -0.01258 -0.26890 D64 0.02931 0.00000 0.00000 -0.00234 -0.00232 0.02699 D65 -3.10167 -0.00013 0.00000 -0.00089 -0.00089 -3.10255 D66 -3.01454 -0.00066 0.00000 0.02763 0.02771 -2.98683 D67 0.11660 -0.00072 0.00000 0.02695 0.02700 0.14361 D68 0.00449 0.00010 0.00000 -0.00473 -0.00472 -0.00024 D69 3.13563 0.00003 0.00000 -0.00540 -0.00543 3.13021 D70 0.57428 -0.00200 0.00000 -0.00089 -0.00093 0.57335 D71 2.80515 -0.00219 0.00000 0.00115 0.00115 2.80630 D72 -1.41252 -0.00235 0.00000 0.00099 0.00099 -1.41153 D73 -1.43415 -0.00233 0.00000 0.00146 0.00142 -1.43273 D74 0.79672 -0.00252 0.00000 0.00349 0.00351 0.80023 D75 2.86224 -0.00268 0.00000 0.00334 0.00335 2.86559 D76 2.75732 -0.00226 0.00000 0.00300 0.00294 2.76026 D77 -1.29500 -0.00245 0.00000 0.00504 0.00502 -1.28998 D78 0.77052 -0.00261 0.00000 0.00488 0.00487 0.77538 D79 0.01478 -0.00010 0.00000 0.00319 0.00320 0.01797 D80 -3.11756 -0.00004 0.00000 0.00379 0.00382 -3.11373 D81 -0.02645 0.00006 0.00000 -0.00076 -0.00078 -0.02723 D82 3.10571 0.00018 0.00000 -0.00205 -0.00205 3.10366 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.136838 0.001800 NO RMS Displacement 0.023417 0.001200 NO Predicted change in Energy= 2.230715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029155 -0.181478 0.139132 2 6 0 0.049664 0.058820 1.681851 3 6 0 2.490018 0.064476 0.696749 4 6 0 1.410838 0.068525 -0.443580 5 1 0 -0.356570 -1.191404 -0.068922 6 1 0 -0.738370 0.506448 -0.304702 7 1 0 1.656862 -0.700941 -1.163314 8 1 0 1.455073 1.023895 -0.952518 9 6 0 0.956990 -1.049914 2.113053 10 6 0 2.153422 -1.102627 1.562080 11 1 0 3.487414 0.049945 0.285175 12 1 0 -0.904493 0.024015 2.184306 13 6 0 2.256319 1.284464 1.651678 14 1 0 2.657858 1.004861 2.617261 15 1 0 2.757348 2.188670 1.331311 16 6 0 0.734616 1.466836 1.773055 17 1 0 0.444896 2.045180 2.639395 18 1 0 0.393921 2.008191 0.898122 19 6 0 2.769529 -2.422428 1.844645 20 6 0 0.674722 -2.341566 2.786908 21 8 0 1.823201 -3.117262 2.603484 22 8 0 3.816932 -2.890606 1.535163 23 8 0 -0.283152 -2.736347 3.369224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563310 0.000000 3 C 2.591845 2.631689 0.000000 4 C 1.573414 2.523955 1.570031 0.000000 5 H 1.081868 2.189359 3.204146 2.202616 0.000000 6 H 1.083151 2.183520 3.408920 2.197762 1.756150 7 H 2.192911 3.354890 2.177119 1.081953 2.343535 8 H 2.201716 3.137905 2.170641 1.083377 2.995052 9 C 2.371293 1.496151 2.366000 2.827235 2.550779 10 C 2.763501 2.406055 1.491383 2.438381 2.994680 11 H 3.527200 3.710648 1.079075 2.200817 4.054940 12 H 2.234096 1.078929 3.706369 3.502646 2.618110 13 C 3.108081 2.524370 1.566804 2.565824 3.989683 14 H 3.842989 2.927911 2.144962 3.435191 4.596296 15 H 3.847530 3.462759 2.233011 3.075442 4.804377 16 C 2.443356 1.568435 2.491282 2.706662 3.413181 17 H 3.381426 2.240251 3.446677 3.787472 4.295672 18 H 2.355782 2.129036 2.865694 2.568382 3.425758 19 C 3.970298 3.685208 2.753267 3.645115 3.866479 20 C 3.488859 2.715455 3.667846 4.097128 3.246875 21 O 4.257121 3.752644 3.768784 4.427627 3.949948 22 O 4.907205 4.786746 3.346064 4.296646 4.783147 23 O 4.126180 3.281912 4.762058 5.027363 3.770025 6 7 8 9 10 6 H 0.000000 7 H 2.816405 0.000000 8 H 2.344911 1.749346 0.000000 9 C 3.337970 3.368410 3.734502 0.000000 10 C 3.799534 2.799231 3.366451 1.318256 0.000000 11 H 4.291107 2.452115 2.571161 3.309664 2.176797 12 H 2.540767 4.276992 4.050553 2.150237 3.317730 13 C 3.660722 3.496478 2.737102 2.711171 2.390988 14 H 4.507843 4.266674 3.767012 2.714642 2.410264 15 H 4.210279 3.972918 2.875499 3.786930 3.354195 16 C 2.721968 3.764579 2.853771 2.549329 2.942730 17 H 3.526403 4.844650 3.868504 3.181019 3.740101 18 H 2.232510 3.630969 2.349415 3.338429 3.635089 19 C 5.050086 3.639968 4.629154 2.289353 1.483680 20 C 4.434643 4.388678 5.091029 1.483954 2.285109 21 O 5.305701 4.478286 5.470818 2.294509 2.291794 22 O 5.972927 4.091737 5.204830 3.449837 2.442306 23 O 4.921450 5.333894 5.986510 2.441305 3.445533 11 12 13 14 15 11 H 0.000000 12 H 4.785000 0.000000 13 C 2.215167 3.444293 0.000000 14 H 2.653047 3.720196 1.082481 0.000000 15 H 2.490289 4.338481 1.082245 1.750706 0.000000 16 C 3.435005 2.222057 1.537391 2.150573 2.192630 17 H 4.333616 2.472461 2.198982 2.445394 2.660659 18 H 3.712159 2.697610 2.135451 3.014551 2.409567 19 C 3.009973 4.427064 3.747222 3.515070 4.639600 20 C 4.459734 2.907408 4.115615 3.893608 5.194144 21 O 4.263258 4.181345 4.524237 4.205799 5.535700 22 O 3.212148 5.586435 4.458733 4.205836 5.192622 23 O 5.611769 3.067522 5.056263 4.817844 6.136247 16 17 18 19 20 16 C 0.000000 17 H 1.081186 0.000000 18 H 1.083811 1.742411 0.000000 19 C 4.390031 5.098536 5.115643 0.000000 20 C 3.941498 4.395238 4.750446 2.298394 0.000000 21 O 4.784201 5.343390 5.587608 1.397915 1.397982 22 O 5.342711 6.078810 6.010078 1.188285 3.426630 23 O 4.609810 4.891390 5.392162 3.426623 1.188472 21 22 23 21 O 0.000000 22 O 2.273246 0.000000 23 O 2.273362 4.494248 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 -1.520389 0.771012 1.388253 2 6 0 -1.106677 1.295305 -0.025217 3 6 0 -1.071766 -1.336007 -0.052880 4 6 0 -1.722236 -0.784555 1.265371 5 1 0 -0.753141 1.001482 2.115337 6 1 0 -2.442279 1.245595 1.701473 7 1 0 -1.273741 -1.283496 2.114213 8 1 0 -2.776917 -1.032057 1.255461 9 6 0 0.223862 0.637263 -0.212598 10 6 0 0.263739 -0.678678 -0.145442 11 1 0 -1.045923 -2.414767 -0.049393 12 1 0 -1.044187 2.369989 -0.097575 13 6 0 -1.829429 -0.761348 -1.298107 14 1 0 -1.121165 -0.753651 -2.116683 15 1 0 -2.681709 -1.356031 -1.600143 16 6 0 -2.215181 0.686222 -0.952700 17 1 0 -2.440991 1.284182 -1.824719 18 1 0 -3.111901 0.655186 -0.344773 19 6 0 1.673094 -1.124108 -0.016542 20 6 0 1.604606 1.171344 -0.110506 21 8 0 2.433026 0.049209 -0.016236 22 8 0 2.156631 -2.204987 0.083029 23 8 0 2.022119 2.283888 -0.090667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889236 0.8014460 0.6124853 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3224249815 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699640732 A.U. after 13 cycles Convg = 0.2662D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002845712 0.000708886 -0.001867159 2 6 0.000677290 0.000585132 0.000681061 3 6 0.002161314 0.001118778 0.002137311 4 6 -0.000786829 -0.000429026 -0.000506504 5 1 -0.000161511 0.000267118 -0.000540960 6 1 0.000187339 -0.000140794 -0.000102218 7 1 0.000024217 0.000239527 -0.000288739 8 1 -0.000550494 -0.000623558 -0.000354590 9 6 -0.001686771 -0.002429872 -0.002811711 10 6 -0.004519352 -0.001956609 -0.004433942 11 1 0.000541297 -0.002069046 0.001282360 12 1 -0.001673195 0.000209980 -0.003162348 13 6 0.001035198 -0.002721497 0.001878613 14 1 0.002543142 0.004557890 0.000264298 15 1 -0.002380152 -0.000461623 -0.005072004 16 6 -0.001230713 0.000248223 -0.001278725 17 1 0.002257166 -0.004622723 0.003871745 18 1 -0.001842352 0.004352108 0.004231116 19 6 0.001997380 0.001614392 0.002911640 20 6 0.000660545 0.001687506 0.003485186 21 8 0.000237004 0.000231839 0.000443013 22 8 -0.000189068 -0.000183204 -0.000370528 23 8 -0.000147166 -0.000183426 -0.000396916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072004 RMS 0.002060685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002670551 RMS 0.000987084 Search for a saddle point. Step number 130 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99100 101103104105106 107109110111113 114115117118119 120121123124125 127128129130 Eigenvalues --- 0.00512 0.00577 0.00672 0.01512 0.01524 Eigenvalues --- 0.02009 0.02261 0.02578 0.03161 0.03311 Eigenvalues --- 0.04572 0.04682 0.04761 0.04911 0.04950 Eigenvalues --- 0.05013 0.05285 0.05833 0.05902 0.06957 Eigenvalues --- 0.07772 0.07787 0.08281 0.08304 0.09023 Eigenvalues --- 0.09286 0.09421 0.09887 0.11000 0.11340 Eigenvalues --- 0.11693 0.13081 0.14436 0.15198 0.21432 Eigenvalues --- 0.22112 0.23100 0.23451 0.24077 0.25049 Eigenvalues --- 0.25593 0.26295 0.27497 0.27743 0.28755 Eigenvalues --- 0.29909 0.33775 0.35189 0.36234 0.36819 Eigenvalues --- 0.36990 0.37129 0.37394 0.37652 0.37806 Eigenvalues --- 0.37846 0.38055 0.38091 0.38309 0.38528 Eigenvalues --- 0.59496 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00365 -0.01694 0.00022 0.00033 -0.00507 R6 R7 R8 R9 R10 1 0.00006 -0.00628 -0.00642 -0.00223 0.00005 R11 R12 R13 R14 R15 1 -0.00198 -0.00132 0.00035 -0.00217 -0.00062 R16 R17 R18 R19 R20 1 -0.00081 -0.00039 0.00082 0.01807 0.00025 R21 R22 R23 R24 R25 1 0.00031 0.00117 0.00002 0.00072 -0.00010 A1 A2 A3 A4 A5 1 0.00205 -0.02754 0.02592 -0.01048 0.00920 A6 A7 A8 A9 A10 1 0.00113 -0.00156 -0.00877 0.02981 0.01291 A11 A12 A13 A14 A15 1 -0.02237 -0.00886 0.04670 0.01122 -0.05259 A16 A17 A18 A19 A20 1 -0.01436 0.00050 0.00706 -0.01302 0.01874 A21 A22 A23 A24 A25 1 -0.01655 0.04384 -0.03260 0.00021 -0.01350 A26 A27 A28 A29 A30 1 0.02939 0.00154 0.01675 -0.00405 0.00042 A31 A32 A33 A34 A35 1 0.01557 -0.01741 0.00663 0.00518 0.00676 A36 A37 A38 A39 A40 1 -0.01444 0.01358 -0.01726 0.00689 -0.01779 A41 A42 A43 A44 A45 1 0.01622 0.00186 -0.00107 0.00104 0.00006 A46 A47 A48 A49 D1 1 -0.00172 0.00176 0.00002 0.00086 -0.07137 D2 D3 D4 D5 D6 1 -0.08149 -0.08590 -0.09878 -0.10891 -0.11332 D7 D8 D9 D10 D11 1 -0.09824 -0.10836 -0.11277 0.12287 0.18182 D12 D13 D14 D15 D16 1 0.18357 0.16120 0.22015 0.22190 0.16056 D17 D18 D19 D20 D21 1 0.21950 0.22126 -0.02356 -0.09607 -0.02847 D22 D23 D24 D25 D26 1 -0.10098 -0.04873 -0.12124 0.07423 0.10013 D27 D28 D29 D30 D31 1 0.10273 0.07936 0.10527 0.10786 0.07029 D32 D33 D34 D35 D36 1 0.09619 0.09879 -0.12045 -0.16446 -0.17065 D37 D38 D39 D40 D41 1 -0.10034 -0.14435 -0.15054 -0.12114 -0.16514 D42 D43 D44 D45 D46 1 -0.17133 0.03777 0.15836 -0.00138 0.11922 D47 D48 D49 D50 D51 1 -0.00237 0.11822 0.10043 0.10704 0.08184 D52 D53 D54 D55 D56 1 0.06786 0.07447 0.04927 0.08108 0.08769 D57 D58 D59 D60 D61 1 0.06249 0.01434 -0.07431 0.07748 -0.01117 D62 D63 D64 D65 D66 1 0.06901 0.06319 0.00370 -0.00213 -0.10289 D67 D68 D69 D70 D71 1 -0.09956 0.01447 0.01780 -0.06999 -0.09554 D72 D73 D74 D75 D76 1 -0.09316 -0.09497 -0.12052 -0.11814 -0.09686 D77 D78 D79 D80 D81 1 -0.12241 -0.12003 -0.01202 -0.01498 0.00579 D82 1 0.01099 RFO step: Lambda0=9.432114137D-03 Lambda=-7.11135572D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.182 Iteration 1 RMS(Cart)= 0.02292521 RMS(Int)= 0.00047517 Iteration 2 RMS(Cart)= 0.00054246 RMS(Int)= 0.00007218 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95423 0.00209 0.00000 -0.00155 -0.00152 2.95271 R2 2.97332 -0.00101 0.00000 0.00323 0.00327 2.97660 R3 2.04443 -0.00010 0.00000 -0.00006 -0.00006 2.04437 R4 2.04686 -0.00017 0.00000 -0.00020 -0.00020 2.04666 R5 2.82732 0.00015 0.00000 0.00033 0.00032 2.82764 R6 2.03888 0.00000 0.00000 0.00011 0.00011 2.03899 R7 2.96391 0.00039 0.00000 0.00080 0.00077 2.96469 R8 2.96693 0.00147 0.00000 0.00073 0.00072 2.96765 R9 2.81831 0.00006 0.00000 0.00082 0.00080 2.81911 R10 2.03916 0.00004 0.00000 0.00010 0.00010 2.03926 R11 2.96083 0.00056 0.00000 -0.00128 -0.00128 2.95955 R12 2.04460 0.00003 0.00000 0.00045 0.00045 2.04505 R13 2.04729 -0.00041 0.00000 -0.00013 -0.00013 2.04716 R14 2.49114 0.00017 0.00000 0.00033 0.00032 2.49147 R15 2.80427 -0.00002 0.00000 0.00011 0.00011 2.80437 R16 2.80375 -0.00007 0.00000 0.00029 0.00031 2.80405 R17 2.04559 0.00000 0.00000 0.00018 0.00018 2.04577 R18 2.04515 0.00001 0.00000 -0.00009 -0.00009 2.04505 R19 2.90525 0.00073 0.00000 -0.00269 -0.00271 2.90254 R20 2.04315 0.00002 0.00000 0.00001 0.00001 2.04315 R21 2.04811 -0.00066 0.00000 -0.00005 -0.00005 2.04805 R22 2.64168 -0.00001 0.00000 -0.00031 -0.00031 2.64137 R23 2.24553 0.00000 0.00000 -0.00001 -0.00001 2.24553 R24 2.64180 0.00003 0.00000 -0.00005 -0.00006 2.64174 R25 2.24589 -0.00001 0.00000 0.00000 0.00000 2.24589 A1 1.87015 0.00032 0.00000 0.00251 0.00212 1.87227 A2 1.92679 -0.00009 0.00000 0.00831 0.00839 1.93518 A3 1.91745 0.00028 0.00000 -0.00989 -0.00977 1.90768 A4 1.93273 -0.00038 0.00000 0.00291 0.00298 1.93571 A5 1.92472 -0.00003 0.00000 -0.00294 -0.00286 1.92186 A6 1.89222 -0.00009 0.00000 -0.00099 -0.00102 1.89120 A7 1.77326 0.00030 0.00000 0.00577 0.00571 1.77897 A8 1.99327 -0.00018 0.00000 -0.00031 -0.00019 1.99308 A9 1.78994 0.00096 0.00000 -0.00625 -0.00636 1.78358 A10 1.95863 0.00021 0.00000 -0.00306 -0.00309 1.95555 A11 1.96456 -0.00097 0.00000 0.00241 0.00250 1.96706 A12 1.96935 -0.00024 0.00000 0.00163 0.00162 1.97097 A13 1.84243 0.00022 0.00000 -0.01282 -0.01292 1.82951 A14 1.93729 0.00003 0.00000 -0.00262 -0.00253 1.93476 A15 1.91573 0.00043 0.00000 0.01583 0.01573 1.93146 A16 2.00356 -0.00003 0.00000 0.00263 0.00257 2.00613 A17 1.79471 -0.00076 0.00000 0.00063 0.00079 1.79550 A18 1.96147 0.00009 0.00000 -0.00308 -0.00311 1.95836 A19 1.93872 0.00008 0.00000 0.00410 0.00361 1.94233 A20 1.91928 0.00005 0.00000 -0.00625 -0.00616 1.91312 A21 1.92993 -0.00038 0.00000 0.00533 0.00535 1.93528 A22 1.90183 0.00029 0.00000 -0.01395 -0.01382 1.88801 A23 1.89168 0.00016 0.00000 0.01103 0.01109 1.90277 A24 1.88112 -0.00020 0.00000 -0.00044 -0.00044 1.88068 A25 2.04831 -0.00003 0.00000 0.00335 0.00329 2.05160 A26 2.29234 0.00038 0.00000 -0.00477 -0.00475 2.28759 A27 1.90458 -0.00004 0.00000 -0.00008 -0.00006 1.90452 A28 1.99989 0.00036 0.00000 -0.00327 -0.00338 1.99651 A29 2.36443 -0.00028 0.00000 0.00071 0.00063 2.36507 A30 1.91012 0.00002 0.00000 -0.00022 -0.00026 1.90986 A31 1.86210 0.00001 0.00000 -0.00284 -0.00283 1.85928 A32 1.98350 -0.00032 0.00000 0.00137 0.00143 1.98492 A33 1.86306 0.00053 0.00000 0.00207 0.00195 1.86501 A34 1.88402 0.00010 0.00000 -0.00142 -0.00144 1.88258 A35 1.90432 0.00014 0.00000 -0.00075 -0.00066 1.90366 A36 1.96329 -0.00042 0.00000 0.00129 0.00126 1.96455 A37 1.89776 0.00011 0.00000 -0.00132 -0.00133 1.89643 A38 1.99301 -0.00024 0.00000 0.00186 0.00188 1.99489 A39 1.83815 0.00026 0.00000 -0.00032 -0.00034 1.83781 A40 1.97354 0.00000 0.00000 0.00152 0.00156 1.97510 A41 1.88248 0.00002 0.00000 -0.00255 -0.00258 1.87989 A42 1.87071 -0.00011 0.00000 0.00043 0.00043 1.87114 A43 1.83840 -0.00002 0.00000 0.00025 0.00027 1.83867 A44 2.30083 0.00003 0.00000 -0.00028 -0.00029 2.30055 A45 2.14390 -0.00001 0.00000 0.00002 0.00002 2.14391 A46 1.84120 -0.00002 0.00000 0.00020 0.00020 1.84140 A47 2.29819 0.00004 0.00000 -0.00022 -0.00022 2.29797 A48 2.14373 -0.00001 0.00000 0.00001 0.00001 2.14374 A49 1.93004 0.00006 0.00000 -0.00011 -0.00012 1.92992 D1 -1.14123 0.00069 0.00000 0.03159 0.03158 -1.10965 D2 3.02949 0.00034 0.00000 0.03171 0.03170 3.06119 D3 0.89295 0.00008 0.00000 0.03410 0.03409 0.92705 D4 0.96488 0.00038 0.00000 0.04148 0.04146 1.00634 D5 -1.14758 0.00002 0.00000 0.04160 0.04158 -1.10600 D6 2.99906 -0.00023 0.00000 0.04399 0.04398 3.04304 D7 3.05086 0.00038 0.00000 0.03921 0.03922 3.09009 D8 0.93840 0.00002 0.00000 0.03933 0.03934 0.97774 D9 -1.19814 -0.00023 0.00000 0.04172 0.04174 -1.15640 D10 0.27912 -0.00065 0.00000 -0.04968 -0.04970 0.22942 D11 2.38586 -0.00020 0.00000 -0.06867 -0.06870 2.31716 D12 -1.82196 -0.00065 0.00000 -0.06983 -0.06982 -1.89178 D13 -1.82322 -0.00051 0.00000 -0.06304 -0.06303 -1.88624 D14 0.28352 -0.00007 0.00000 -0.08202 -0.08202 0.20150 D15 2.35889 -0.00052 0.00000 -0.08319 -0.08314 2.27575 D16 2.36556 -0.00014 0.00000 -0.06177 -0.06181 2.30375 D17 -1.81089 0.00031 0.00000 -0.08075 -0.08081 -1.89170 D18 0.26448 -0.00014 0.00000 -0.08192 -0.08193 0.18255 D19 1.00656 -0.00035 0.00000 0.00514 0.00499 1.01156 D20 -1.80673 -0.00162 0.00000 0.01123 0.01113 -1.79560 D21 -3.14013 -0.00027 0.00000 0.00678 0.00671 -3.13341 D22 0.32977 -0.00154 0.00000 0.01287 0.01285 0.34262 D23 -0.89588 -0.00125 0.00000 0.00845 0.00843 -0.88745 D24 2.57402 -0.00253 0.00000 0.01455 0.01456 2.58859 D25 -1.44491 0.00195 0.00000 -0.00805 -0.00793 -1.45284 D26 2.61638 0.00206 0.00000 -0.01044 -0.01037 2.60601 D27 0.56887 0.00216 0.00000 -0.01176 -0.01170 0.55718 D28 0.44698 0.00243 0.00000 -0.00374 -0.00372 0.44326 D29 -1.77492 0.00254 0.00000 -0.00612 -0.00616 -1.78108 D30 2.46076 0.00264 0.00000 -0.00745 -0.00749 2.45327 D31 2.68563 0.00167 0.00000 -0.00450 -0.00444 2.68119 D32 0.46373 0.00178 0.00000 -0.00688 -0.00688 0.45685 D33 -1.58378 0.00188 0.00000 -0.00821 -0.00821 -1.59198 D34 0.77481 -0.00006 0.00000 0.04243 0.04240 0.81721 D35 -1.34219 -0.00036 0.00000 0.05682 0.05680 -1.28539 D36 2.89839 -0.00037 0.00000 0.05888 0.05885 2.95724 D37 2.95603 0.00007 0.00000 0.03557 0.03559 2.99162 D38 0.83902 -0.00023 0.00000 0.04997 0.04999 0.88901 D39 -1.20358 -0.00024 0.00000 0.05202 0.05204 -1.15154 D40 -1.14822 0.00052 0.00000 0.04113 0.04117 -1.10705 D41 3.01796 0.00021 0.00000 0.05553 0.05557 3.07353 D42 0.97536 0.00021 0.00000 0.05758 0.05762 1.03297 D43 -1.05508 0.00046 0.00000 -0.00843 -0.00829 -1.06337 D44 1.92574 0.00145 0.00000 -0.03397 -0.03386 1.89187 D45 3.08875 0.00028 0.00000 0.00255 0.00262 3.09137 D46 -0.21362 0.00127 0.00000 -0.02298 -0.02296 -0.23658 D47 0.95293 0.00071 0.00000 0.00445 0.00448 0.95741 D48 -2.34944 0.00169 0.00000 -0.02109 -0.02110 -2.37054 D49 2.67825 0.00134 0.00000 -0.01122 -0.01131 2.66694 D50 -1.53070 0.00128 0.00000 -0.01407 -0.01414 -1.54484 D51 0.64390 0.00092 0.00000 -0.00998 -0.01012 0.63379 D52 0.72389 0.00129 0.00000 -0.00319 -0.00320 0.72070 D53 2.79814 0.00122 0.00000 -0.00604 -0.00603 2.79211 D54 -1.31045 0.00086 0.00000 -0.00195 -0.00200 -1.31245 D55 -1.44003 0.00176 0.00000 -0.00510 -0.00511 -1.44514 D56 0.63421 0.00170 0.00000 -0.00795 -0.00794 0.62627 D57 2.80881 0.00133 0.00000 -0.00386 -0.00391 2.80490 D58 0.12337 -0.00045 0.00000 -0.00894 -0.00890 0.11447 D59 -2.89889 -0.00115 0.00000 0.00985 0.00989 -2.88900 D60 3.00585 0.00063 0.00000 -0.01478 -0.01479 2.99106 D61 -0.01641 -0.00006 0.00000 0.00400 0.00400 -0.01241 D62 2.86064 0.00118 0.00000 -0.00758 -0.00760 2.85304 D63 -0.26890 0.00106 0.00000 -0.00651 -0.00654 -0.27544 D64 0.02699 -0.00001 0.00000 -0.00245 -0.00244 0.02455 D65 -3.10255 -0.00013 0.00000 -0.00139 -0.00137 -3.10393 D66 -2.98683 -0.00087 0.00000 0.02075 0.02083 -2.96601 D67 0.14361 -0.00090 0.00000 0.02032 0.02038 0.16398 D68 -0.00024 0.00011 0.00000 -0.00407 -0.00408 -0.00431 D69 3.13021 0.00007 0.00000 -0.00450 -0.00452 3.12568 D70 0.57335 -0.00194 0.00000 0.00029 0.00024 0.57359 D71 2.80630 -0.00218 0.00000 0.00286 0.00286 2.80916 D72 -1.41153 -0.00231 0.00000 0.00263 0.00262 -1.40891 D73 -1.43273 -0.00230 0.00000 0.00289 0.00285 -1.42987 D74 0.80023 -0.00254 0.00000 0.00546 0.00547 0.80570 D75 2.86559 -0.00267 0.00000 0.00523 0.00524 2.87082 D76 2.76026 -0.00224 0.00000 0.00437 0.00431 2.76456 D77 -1.28998 -0.00248 0.00000 0.00694 0.00693 -1.28305 D78 0.77538 -0.00261 0.00000 0.00671 0.00669 0.78207 D79 0.01797 -0.00011 0.00000 0.00246 0.00247 0.02044 D80 -3.11373 -0.00008 0.00000 0.00284 0.00287 -3.11086 D81 -0.02723 0.00008 0.00000 -0.00021 -0.00023 -0.02746 D82 3.10366 0.00018 0.00000 -0.00116 -0.00118 3.10248 Item Value Threshold Converged? Maximum Force 0.002671 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.128587 0.001800 NO RMS Displacement 0.022938 0.001200 NO Predicted change in Energy= 6.604448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033075 -0.168656 0.144291 2 6 0 0.051351 0.059283 1.687775 3 6 0 2.491216 0.074987 0.702823 4 6 0 1.414278 0.043878 -0.439732 5 1 0 -0.397533 -1.162408 -0.079309 6 1 0 -0.718080 0.550937 -0.286915 7 1 0 1.658002 -0.768987 -1.111290 8 1 0 1.471340 0.966912 -1.003926 9 6 0 0.963147 -1.047765 2.114448 10 6 0 2.162561 -1.094280 1.569017 11 1 0 3.488603 0.070070 0.290857 12 1 0 -0.900756 0.017465 2.193693 13 6 0 2.250571 1.294045 1.656103 14 1 0 2.652331 1.014039 2.621583 15 1 0 2.749996 2.200171 1.338840 16 6 0 0.729690 1.471043 1.777572 17 1 0 0.436687 2.051281 2.641543 18 1 0 0.389173 2.008250 0.900051 19 6 0 2.775097 -2.419159 1.835998 20 6 0 0.677852 -2.346748 2.772885 21 8 0 1.826126 -3.121448 2.584296 22 8 0 3.821840 -2.885762 1.521950 23 8 0 -0.282531 -2.747394 3.347003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562506 0.000000 3 C 2.596800 2.631220 0.000000 4 C 1.575146 2.526676 1.570412 0.000000 5 H 1.081836 2.194678 3.238480 2.206285 0.000000 6 H 1.083044 2.175580 3.392004 2.197138 1.755392 7 H 2.190120 3.331985 2.167382 1.082193 2.333451 8 H 2.207075 3.175753 2.179144 1.083311 2.980202 9 C 2.376301 1.496321 2.363949 2.814078 2.584020 10 C 2.776228 2.408737 1.491809 2.427015 3.045603 11 H 3.532802 3.710283 1.079130 2.199380 4.093664 12 H 2.233285 1.078986 3.705602 3.506424 2.609956 13 C 3.104853 2.522342 1.566128 2.579695 4.007277 14 H 3.840201 2.923808 2.142292 3.441748 4.618810 15 H 3.844968 3.462346 2.233359 3.097912 4.819235 16 C 2.436808 1.568845 2.491392 2.724316 3.413752 17 H 3.374176 2.241922 3.447531 3.805208 4.292640 18 H 2.342731 2.129108 2.862690 2.589327 3.410443 19 C 3.976489 3.685571 2.754168 3.619023 3.913235 20 C 3.486976 2.712739 3.665822 4.071649 3.270187 21 O 4.257844 3.751083 3.768221 4.397005 3.984631 22 O 4.913347 4.787209 3.347770 4.269349 4.830848 23 O 4.119403 3.277492 4.759328 5.000972 3.776906 6 7 8 9 10 6 H 0.000000 7 H 2.840345 0.000000 8 H 2.341089 1.749203 0.000000 9 C 3.338999 3.311484 3.747191 0.000000 10 C 3.801225 2.746715 3.368432 1.318428 0.000000 11 H 4.273317 2.453800 2.559324 3.309527 2.178943 12 H 2.543891 4.253077 4.093050 2.148285 3.318148 13 C 3.624971 3.502243 2.791052 2.711386 2.391532 14 H 4.475879 4.254669 3.813302 2.713220 2.406819 15 H 4.170204 4.001436 2.940143 3.787280 3.354321 16 C 2.684164 3.771607 2.922486 2.551937 2.945759 17 H 3.487174 4.850699 3.941549 3.187331 3.744797 18 H 2.181435 3.656291 2.424995 3.338178 3.635672 19 C 5.052773 3.557736 4.607649 2.289415 1.483841 20 C 4.439322 4.305443 5.086675 1.484011 2.285243 21 O 5.310673 4.384028 5.451229 2.294701 2.292028 22 O 5.974426 4.012093 5.171846 3.449843 2.442300 23 O 4.926870 5.249394 5.983537 2.441238 3.445649 11 12 13 14 15 11 H 0.000000 12 H 4.784353 0.000000 13 C 2.212405 3.442314 0.000000 14 H 2.650040 3.714927 1.082574 0.000000 15 H 2.486190 4.338545 1.082195 1.749822 0.000000 16 C 3.432878 2.223602 1.535956 2.148897 2.192202 17 H 4.331872 2.475022 2.198789 2.446497 2.659060 18 H 3.705959 2.701972 2.132254 3.012310 2.408912 19 C 3.015430 4.424588 3.754381 3.524069 4.646075 20 C 4.461143 2.901201 4.120197 3.900814 5.198533 21 O 4.267257 4.176270 4.531917 4.217376 5.542953 22 O 3.219251 5.584164 4.467401 4.217272 5.200874 23 O 5.612449 3.058884 5.060531 4.825767 6.140631 16 17 18 19 20 16 C 0.000000 17 H 1.081190 0.000000 18 H 1.083783 1.742671 0.000000 19 C 4.395541 5.109002 5.115719 0.000000 20 C 3.945740 4.406594 4.749405 2.298138 0.000000 21 O 4.789985 5.356393 5.587067 1.397750 1.397948 22 O 5.348690 6.089922 6.010101 1.188283 3.426374 23 O 4.613342 4.903288 5.390260 3.426363 1.188471 21 22 23 21 O 0.000000 22 O 2.273105 0.000000 23 O 2.273339 4.493977 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 -1.525324 0.772984 1.385426 2 6 0 -1.112045 1.291057 -0.029574 3 6 0 -1.068558 -1.339692 -0.053787 4 6 0 -1.682786 -0.790941 1.283295 5 1 0 -0.782275 1.038685 2.125459 6 1 0 -2.467568 1.224344 1.670794 7 1 0 -1.167746 -1.262655 2.109953 8 1 0 -2.725910 -1.078342 1.336734 9 6 0 0.219184 0.635554 -0.222247 10 6 0 0.265548 -0.680572 -0.159693 11 1 0 -1.044200 -2.418543 -0.051018 12 1 0 -1.049272 2.365489 -0.106171 13 6 0 -1.839365 -0.768226 -1.291543 14 1 0 -1.136221 -0.758489 -2.114622 15 1 0 -2.690373 -1.366936 -1.588996 16 6 0 -2.227612 0.677125 -0.946019 17 1 0 -2.466453 1.272934 -1.816041 18 1 0 -3.117308 0.640791 -0.328196 19 6 0 1.676553 -1.118737 -0.022354 20 6 0 1.596951 1.176199 -0.113848 21 8 0 2.430615 0.058155 -0.017713 22 8 0 2.164733 -2.197202 0.080644 23 8 0 2.008657 2.290824 -0.089910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876019 0.8024586 0.6131569 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3558814478 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.698993651 A.U. after 13 cycles Convg = 0.2504D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002842856 0.001045095 -0.001951182 2 6 0.000634315 0.000729445 0.000738286 3 6 0.002342149 0.000970550 0.002354295 4 6 -0.000749333 -0.000787311 -0.000601843 5 1 0.000391094 -0.000036727 -0.000004759 6 1 -0.000185227 -0.000718795 -0.000488990 7 1 0.000036897 0.000799742 -0.000997678 8 1 -0.000666607 -0.000154959 0.000466114 9 6 -0.001782166 -0.002562080 -0.002906711 10 6 -0.005205139 -0.002033759 -0.004810456 11 1 0.000560738 -0.002484766 0.001285401 12 1 -0.001771178 0.000497409 -0.003291319 13 6 0.001296469 -0.002603577 0.001810296 14 1 0.002579966 0.004632422 0.000274748 15 1 -0.002450036 -0.000451291 -0.005191403 16 6 -0.001060581 0.000121626 -0.001340294 17 1 0.002320525 -0.004676103 0.003957901 18 1 -0.001912174 0.004415042 0.004243888 19 6 0.002225661 0.001722263 0.003154860 20 6 0.000659030 0.001714375 0.003648067 21 8 0.000253203 0.000239372 0.000479406 22 8 -0.000202442 -0.000191791 -0.000409147 23 8 -0.000158020 -0.000186180 -0.000419480 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205139 RMS 0.002159043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002700388 RMS 0.001006086 Search for a saddle point. Step number 131 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101 102103104105106 107108109110111 112113114115116 117118119120121 122123124125126 127128129130131 Eigenvalues --- 0.00496 0.00532 0.00673 0.01512 0.01524 Eigenvalues --- 0.02005 0.02254 0.02575 0.03160 0.03312 Eigenvalues --- 0.04565 0.04683 0.04759 0.04913 0.04947 Eigenvalues --- 0.05011 0.05277 0.05832 0.05900 0.06957 Eigenvalues --- 0.07773 0.07786 0.08282 0.08303 0.09023 Eigenvalues --- 0.09281 0.09415 0.09885 0.10969 0.11342 Eigenvalues --- 0.11692 0.13077 0.14382 0.15145 0.21407 Eigenvalues --- 0.22105 0.23099 0.23451 0.24087 0.25132 Eigenvalues --- 0.25593 0.26306 0.27507 0.27736 0.28812 Eigenvalues --- 0.29900 0.33777 0.35188 0.36210 0.36817 Eigenvalues --- 0.36990 0.37129 0.37392 0.37646 0.37807 Eigenvalues --- 0.37846 0.38054 0.38091 0.38309 0.38527 Eigenvalues --- 0.59521 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00594 -0.01135 0.00025 0.00064 -0.00007 R6 R7 R8 R9 R10 1 -0.00043 -0.00254 -0.00144 -0.00246 -0.00042 R11 R12 R13 R14 R15 1 0.00508 -0.00153 0.00047 -0.00040 -0.00021 R16 R17 R18 R19 R20 1 -0.00096 -0.00058 0.00022 0.00799 -0.00005 R21 R22 R23 R24 R25 1 0.00003 0.00084 0.00002 -0.00004 0.00002 A1 A2 A3 A4 A5 1 -0.00656 -0.02834 0.03342 -0.01028 0.00906 A6 A7 A8 A9 A10 1 0.00349 -0.02134 0.00151 0.02097 0.00977 A11 A12 A13 A14 A15 1 -0.00674 -0.00497 0.04216 0.00811 -0.05167 A16 A17 A18 A19 A20 1 -0.00735 -0.00331 0.01035 -0.01019 0.02024 A21 A22 A23 A24 A25 1 -0.01824 0.04640 -0.03786 0.00145 -0.01023 A26 A27 A28 A29 A30 1 0.01128 -0.00027 0.01057 -0.00295 0.00084 A31 A32 A33 A34 A35 1 0.00772 -0.00285 -0.00683 0.00443 0.00032 A36 A37 A38 A39 A40 1 -0.00216 0.00304 -0.00480 0.00063 -0.00418 A41 A42 A43 A44 A45 1 0.00859 -0.00215 -0.00066 0.00078 -0.00011 A46 A47 A48 A49 D1 1 -0.00022 0.00036 -0.00011 0.00022 -0.10825 D2 D3 D4 D5 D6 1 -0.10697 -0.11571 -0.14186 -0.14059 -0.14933 D7 D8 D9 D10 D11 1 -0.13380 -0.13253 -0.14127 0.16904 0.23356 D12 D13 D14 D15 D16 1 0.23689 0.21404 0.27855 0.28188 0.21038 D17 D18 D19 D20 D21 1 0.27489 0.27822 -0.01521 -0.01776 -0.02155 D22 D23 D24 D25 D26 1 -0.02410 -0.02576 -0.02831 0.02133 0.02812 D27 D28 D29 D30 D31 1 0.03295 0.00520 0.01198 0.01681 0.00862 D32 D33 D34 D35 D36 1 0.01540 0.02023 -0.14176 -0.19047 -0.19730 D37 D38 D39 D40 D41 1 -0.11878 -0.16749 -0.17432 -0.13726 -0.18597 D42 D43 D44 D45 D46 1 -0.19280 0.02540 0.09238 -0.01043 0.05655 D47 D48 D49 D50 D51 1 -0.01682 0.05016 0.02906 0.03802 0.02823 D52 D53 D54 D55 D56 1 0.00305 0.01200 0.00222 0.00839 0.01734 D57 D58 D59 D60 D61 1 0.00756 0.03102 -0.01791 0.03570 -0.01323 D62 D63 D64 D65 D66 1 0.00977 0.00704 0.00909 0.00636 -0.05296 D67 D68 D69 D70 D71 1 -0.05218 0.01246 0.01325 0.00663 -0.00048 D72 D73 D74 D75 D76 1 0.00003 0.00102 -0.00610 -0.00559 -0.00339 D77 D78 D79 D80 D81 1 -0.01051 -0.01000 -0.00648 -0.00718 -0.00095 D82 1 0.00148 RFO step: Lambda0=5.744809087D-03 Lambda=-9.25237154D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.106 Iteration 1 RMS(Cart)= 0.02332926 RMS(Int)= 0.00046548 Iteration 2 RMS(Cart)= 0.00052777 RMS(Int)= 0.00007568 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95271 0.00205 0.00000 -0.00174 -0.00172 2.95098 R2 2.97660 -0.00099 0.00000 0.00184 0.00187 2.97847 R3 2.04437 -0.00010 0.00000 -0.00007 -0.00007 2.04430 R4 2.04666 -0.00017 0.00000 -0.00024 -0.00024 2.04642 R5 2.82764 0.00014 0.00000 -0.00075 -0.00074 2.82689 R6 2.03899 0.00000 0.00000 0.00019 0.00019 2.03918 R7 2.96469 0.00038 0.00000 -0.00002 -0.00004 2.96464 R8 2.96765 0.00145 0.00000 -0.00047 -0.00046 2.96719 R9 2.81911 0.00006 0.00000 0.00071 0.00070 2.81981 R10 2.03926 0.00004 0.00000 0.00019 0.00019 2.03944 R11 2.95955 0.00055 0.00000 -0.00245 -0.00244 2.95711 R12 2.04505 0.00003 0.00000 0.00044 0.00044 2.04549 R13 2.04716 -0.00041 0.00000 -0.00016 -0.00016 2.04700 R14 2.49147 0.00015 0.00000 -0.00016 -0.00017 2.49130 R15 2.80437 -0.00002 0.00000 0.00000 0.00000 2.80438 R16 2.80405 -0.00007 0.00000 0.00027 0.00027 2.80432 R17 2.04577 0.00000 0.00000 0.00019 0.00019 2.04596 R18 2.04505 0.00001 0.00000 0.00004 0.00004 2.04509 R19 2.90254 0.00073 0.00000 -0.00034 -0.00037 2.90216 R20 2.04315 0.00002 0.00000 0.00007 0.00007 2.04322 R21 2.04805 -0.00065 0.00000 -0.00002 -0.00002 2.04803 R22 2.64137 -0.00001 0.00000 -0.00017 -0.00016 2.64120 R23 2.24553 0.00001 0.00000 0.00000 0.00000 2.24552 R24 2.64174 0.00003 0.00000 0.00013 0.00014 2.64187 R25 2.24589 -0.00001 0.00000 -0.00003 -0.00003 2.24586 A1 1.87227 0.00030 0.00000 0.00365 0.00321 1.87548 A2 1.93518 -0.00013 0.00000 0.00739 0.00749 1.94267 A3 1.90768 0.00031 0.00000 -0.01000 -0.00986 1.89782 A4 1.93571 -0.00038 0.00000 0.00247 0.00255 1.93826 A5 1.92186 0.00000 0.00000 -0.00240 -0.00228 1.91958 A6 1.89120 -0.00009 0.00000 -0.00135 -0.00139 1.88981 A7 1.77897 0.00026 0.00000 0.00893 0.00884 1.78781 A8 1.99308 -0.00018 0.00000 -0.00218 -0.00206 1.99102 A9 1.78358 0.00100 0.00000 -0.00380 -0.00391 1.77967 A10 1.95555 0.00023 0.00000 -0.00204 -0.00204 1.95350 A11 1.96706 -0.00097 0.00000 -0.00096 -0.00089 1.96617 A12 1.97097 -0.00025 0.00000 0.00060 0.00059 1.97156 A13 1.82951 0.00029 0.00000 -0.01030 -0.01040 1.81911 A14 1.93476 0.00004 0.00000 -0.00168 -0.00159 1.93318 A15 1.93146 0.00035 0.00000 0.01362 0.01353 1.94500 A16 2.00613 -0.00003 0.00000 0.00084 0.00082 2.00694 A17 1.79550 -0.00076 0.00000 0.00135 0.00146 1.79696 A18 1.95836 0.00010 0.00000 -0.00331 -0.00333 1.95503 A19 1.94233 0.00004 0.00000 0.00262 0.00212 1.94445 A20 1.91312 0.00010 0.00000 -0.00562 -0.00553 1.90759 A21 1.93528 -0.00039 0.00000 0.00503 0.00509 1.94037 A22 1.88801 0.00035 0.00000 -0.01261 -0.01247 1.87554 A23 1.90277 0.00012 0.00000 0.01072 0.01081 1.91358 A24 1.88068 -0.00021 0.00000 -0.00064 -0.00065 1.88003 A25 2.05160 -0.00006 0.00000 0.00225 0.00215 2.05375 A26 2.28759 0.00041 0.00000 -0.00024 -0.00020 2.28740 A27 1.90452 -0.00003 0.00000 0.00032 0.00032 1.90484 A28 1.99651 0.00039 0.00000 -0.00165 -0.00174 1.99478 A29 2.36507 -0.00028 0.00000 0.00060 0.00065 2.36572 A30 1.90986 0.00003 0.00000 -0.00025 -0.00025 1.90961 A31 1.85928 0.00004 0.00000 -0.00101 -0.00099 1.85829 A32 1.98492 -0.00033 0.00000 -0.00160 -0.00152 1.98340 A33 1.86501 0.00050 0.00000 0.00444 0.00429 1.86930 A34 1.88258 0.00010 0.00000 -0.00109 -0.00112 1.88146 A35 1.90366 0.00015 0.00000 0.00065 0.00074 1.90440 A36 1.96455 -0.00042 0.00000 -0.00132 -0.00132 1.96323 A37 1.89643 0.00013 0.00000 0.00093 0.00088 1.89732 A38 1.99489 -0.00027 0.00000 -0.00078 -0.00075 1.99414 A39 1.83781 0.00026 0.00000 0.00089 0.00088 1.83869 A40 1.97510 -0.00002 0.00000 -0.00126 -0.00120 1.97390 A41 1.87989 0.00003 0.00000 -0.00078 -0.00081 1.87908 A42 1.87114 -0.00011 0.00000 0.00114 0.00113 1.87228 A43 1.83867 -0.00003 0.00000 0.00010 0.00010 1.83876 A44 2.30055 0.00003 0.00000 -0.00016 -0.00016 2.30039 A45 2.14391 0.00000 0.00000 0.00006 0.00006 2.14398 A46 1.84140 -0.00003 0.00000 -0.00016 -0.00017 1.84123 A47 2.29797 0.00004 0.00000 0.00011 0.00011 2.29808 A48 2.14374 -0.00001 0.00000 0.00005 0.00005 2.14379 A49 1.92992 0.00006 0.00000 0.00004 0.00005 1.92997 D1 -1.10965 0.00053 0.00000 0.03506 0.03506 -1.07458 D2 3.06119 0.00018 0.00000 0.03284 0.03284 3.09404 D3 0.92705 -0.00009 0.00000 0.03582 0.03582 0.96287 D4 1.00634 0.00017 0.00000 0.04481 0.04479 1.05113 D5 -1.10600 -0.00018 0.00000 0.04259 0.04257 -1.06343 D6 3.04304 -0.00045 0.00000 0.04556 0.04554 3.08858 D7 3.09009 0.00018 0.00000 0.04135 0.04138 3.13147 D8 0.97774 -0.00017 0.00000 0.03913 0.03916 1.01690 D9 -1.15640 -0.00044 0.00000 0.04211 0.04214 -1.11427 D10 0.22942 -0.00039 0.00000 -0.05269 -0.05271 0.17671 D11 2.31716 0.00014 0.00000 -0.07039 -0.07043 2.24673 D12 -1.89178 -0.00030 0.00000 -0.07162 -0.07161 -1.96338 D13 -1.88624 -0.00019 0.00000 -0.06554 -0.06551 -1.95175 D14 0.20150 0.00034 0.00000 -0.08324 -0.08323 0.11827 D15 2.27575 -0.00010 0.00000 -0.08447 -0.08441 2.19134 D16 2.30375 0.00017 0.00000 -0.06388 -0.06392 2.23982 D17 -1.89170 0.00070 0.00000 -0.08158 -0.08165 -1.97334 D18 0.18255 0.00026 0.00000 -0.08281 -0.08282 0.09973 D19 1.01156 -0.00036 0.00000 0.00264 0.00250 1.01405 D20 -1.79560 -0.00167 0.00000 -0.00708 -0.00718 -1.80277 D21 -3.13341 -0.00030 0.00000 0.00449 0.00444 -3.12897 D22 0.34262 -0.00161 0.00000 -0.00523 -0.00524 0.33739 D23 -0.88745 -0.00128 0.00000 0.00275 0.00275 -0.88470 D24 2.58859 -0.00259 0.00000 -0.00697 -0.00693 2.58166 D25 -1.45284 0.00198 0.00000 0.00366 0.00380 -1.44904 D26 2.60601 0.00211 0.00000 0.00518 0.00526 2.61127 D27 0.55718 0.00221 0.00000 0.00363 0.00371 0.56089 D28 0.44326 0.00244 0.00000 0.01157 0.01159 0.45485 D29 -1.78108 0.00256 0.00000 0.01309 0.01305 -1.76803 D30 2.45327 0.00266 0.00000 0.01155 0.01150 2.46477 D31 2.68119 0.00169 0.00000 0.00843 0.00849 2.68968 D32 0.45685 0.00181 0.00000 0.00995 0.00996 0.46680 D33 -1.59198 0.00192 0.00000 0.00840 0.00840 -1.58358 D34 0.81721 -0.00027 0.00000 0.04129 0.04125 0.85846 D35 -1.28539 -0.00065 0.00000 0.05476 0.05474 -1.23066 D36 2.95724 -0.00066 0.00000 0.05667 0.05663 3.01387 D37 2.99162 -0.00011 0.00000 0.03469 0.03469 3.02631 D38 0.88901 -0.00048 0.00000 0.04817 0.04818 0.93720 D39 -1.15154 -0.00049 0.00000 0.05008 0.05008 -1.10147 D40 -1.10705 0.00031 0.00000 0.03915 0.03917 -1.06788 D41 3.07353 -0.00006 0.00000 0.05262 0.05266 3.12619 D42 1.03297 -0.00008 0.00000 0.05453 0.05456 1.08753 D43 -1.06337 0.00050 0.00000 -0.00483 -0.00467 -1.06804 D44 1.89187 0.00163 0.00000 -0.01509 -0.01498 1.87689 D45 3.09137 0.00027 0.00000 0.00412 0.00418 3.09555 D46 -0.23658 0.00140 0.00000 -0.00614 -0.00612 -0.24270 D47 0.95741 0.00069 0.00000 0.00681 0.00684 0.96425 D48 -2.37054 0.00181 0.00000 -0.00346 -0.00347 -2.37400 D49 2.66694 0.00140 0.00000 0.00440 0.00431 2.67125 D50 -1.54484 0.00136 0.00000 0.00146 0.00140 -1.54344 D51 0.63379 0.00097 0.00000 0.00200 0.00187 0.63566 D52 0.72070 0.00131 0.00000 0.01009 0.01010 0.73080 D53 2.79211 0.00127 0.00000 0.00715 0.00718 2.79929 D54 -1.31245 0.00088 0.00000 0.00769 0.00766 -1.30479 D55 -1.44514 0.00179 0.00000 0.01002 0.01001 -1.43513 D56 0.62627 0.00175 0.00000 0.00708 0.00709 0.63337 D57 2.80490 0.00136 0.00000 0.00762 0.00757 2.81247 D58 0.11447 -0.00041 0.00000 -0.01114 -0.01113 0.10335 D59 -2.88900 -0.00120 0.00000 -0.00367 -0.00364 -2.89264 D60 2.99106 0.00072 0.00000 -0.00363 -0.00364 2.98742 D61 -0.01241 -0.00007 0.00000 0.00384 0.00385 -0.00857 D62 2.85304 0.00121 0.00000 0.00618 0.00611 2.85915 D63 -0.27544 0.00110 0.00000 0.00644 0.00640 -0.26905 D64 0.02455 -0.00001 0.00000 -0.00322 -0.00322 0.02133 D65 -3.10393 -0.00012 0.00000 -0.00296 -0.00294 -3.10686 D66 -2.96601 -0.00099 0.00000 0.00698 0.00703 -2.95898 D67 0.16398 -0.00102 0.00000 0.00716 0.00720 0.17118 D68 -0.00431 0.00012 0.00000 -0.00304 -0.00305 -0.00736 D69 3.12568 0.00010 0.00000 -0.00286 -0.00288 3.12281 D70 0.57359 -0.00193 0.00000 -0.01509 -0.01513 0.55845 D71 2.80916 -0.00219 0.00000 -0.01634 -0.01634 2.79282 D72 -1.40891 -0.00232 0.00000 -0.01619 -0.01618 -1.42509 D73 -1.42987 -0.00231 0.00000 -0.01655 -0.01658 -1.44646 D74 0.80570 -0.00257 0.00000 -0.01780 -0.01779 0.78791 D75 2.87082 -0.00270 0.00000 -0.01765 -0.01763 2.85319 D76 2.76456 -0.00227 0.00000 -0.01478 -0.01484 2.74972 D77 -1.28305 -0.00253 0.00000 -0.01603 -0.01604 -1.29909 D78 0.78207 -0.00265 0.00000 -0.01588 -0.01589 0.76618 D79 0.02044 -0.00012 0.00000 0.00091 0.00093 0.02137 D80 -3.11086 -0.00010 0.00000 0.00076 0.00078 -3.11008 D81 -0.02746 0.00008 0.00000 0.00125 0.00123 -0.02622 D82 3.10248 0.00018 0.00000 0.00101 0.00098 3.10346 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.115119 0.001800 NO RMS Displacement 0.023305 0.001200 NO Predicted change in Energy=-1.480759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036688 -0.150022 0.141625 2 6 0 0.050059 0.056316 1.687094 3 6 0 2.490361 0.081266 0.704527 4 6 0 1.417824 0.021728 -0.440701 5 1 0 -0.440818 -1.123241 -0.102940 6 1 0 -0.693124 0.604476 -0.273755 7 1 0 1.656104 -0.829905 -1.064870 8 1 0 1.491002 0.911162 -1.054649 9 6 0 0.963894 -1.050342 2.109009 10 6 0 2.166881 -1.089604 1.571146 11 1 0 3.488532 0.082812 0.294181 12 1 0 -0.902369 0.007028 2.191953 13 6 0 2.245058 1.299819 1.655137 14 1 0 2.657626 1.025999 2.617942 15 1 0 2.735649 2.208474 1.331323 16 6 0 0.724560 1.469044 1.789321 17 1 0 0.436468 2.036601 2.663352 18 1 0 0.376727 2.016511 0.921074 19 6 0 2.782763 -2.413453 1.836328 20 6 0 0.681287 -2.351404 2.764494 21 8 0 1.833390 -3.121223 2.578767 22 8 0 3.832305 -2.875457 1.524842 23 8 0 -0.279606 -2.756832 3.334357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561594 0.000000 3 C 2.599294 2.630805 0.000000 4 C 1.576137 2.529722 1.570168 0.000000 5 H 1.081799 2.199213 3.270267 2.208979 0.000000 6 H 1.082920 2.167425 3.371255 2.196262 1.754377 7 H 2.187102 3.307276 2.158004 1.082424 2.325605 8 H 2.211565 3.213135 2.186812 1.083227 2.962512 9 C 2.383766 1.495927 2.362881 2.802928 2.621307 10 C 2.789635 2.409879 1.492181 2.417369 3.098999 11 H 3.536193 3.709988 1.079228 2.198093 4.129414 12 H 2.231123 1.079087 3.705207 3.509185 2.599437 13 C 3.098245 2.522963 1.564834 2.590438 4.021938 14 H 3.843761 2.933627 2.140481 3.449778 4.650031 15 H 3.829326 3.459878 2.231155 3.107827 4.821553 16 C 2.432237 1.568822 2.494145 2.747424 3.414484 17 H 3.371099 2.241411 3.446565 3.828566 4.290292 18 H 2.339299 2.129758 2.873938 2.630109 3.402209 19 C 3.993049 3.686421 2.755012 3.602502 3.977044 20 C 3.498716 2.712260 3.665255 4.055554 3.315069 21 O 4.273744 3.751280 3.768331 4.378130 4.044195 22 O 4.930557 4.788215 3.349021 4.252853 4.896889 23 O 4.128923 3.276576 4.758521 4.985251 3.809150 6 7 8 9 10 6 H 0.000000 7 H 2.863945 0.000000 8 H 2.339713 1.748907 0.000000 9 C 3.340912 3.255957 3.759531 0.000000 10 C 3.801736 2.697576 3.369670 1.318339 0.000000 11 H 4.252168 2.457207 2.548653 3.309295 2.179899 12 H 2.545671 4.225297 4.133534 2.146590 3.317876 13 C 3.582881 3.504430 2.839471 2.714892 2.392177 14 H 4.446022 4.243881 3.855142 2.727440 2.410890 15 H 4.111638 4.017325 2.987478 3.789959 3.355343 16 C 2.648318 3.781448 2.997805 2.550840 2.945263 17 H 3.457392 4.858395 4.025194 3.180360 3.736362 18 H 2.136829 3.699035 2.523269 3.340890 3.643515 19 C 5.063806 3.491981 4.591237 2.289260 1.483983 20 C 4.456140 4.234295 5.087812 1.484011 2.285434 21 O 5.329257 4.307860 5.438664 2.294612 2.292159 22 O 5.985348 3.953068 5.145285 3.449649 2.442345 23 O 4.948521 5.178148 5.987705 2.441286 3.445847 11 12 13 14 15 11 H 0.000000 12 H 4.784067 0.000000 13 C 2.208967 3.444673 0.000000 14 H 2.641945 3.727376 1.082674 0.000000 15 H 2.482122 4.338458 1.082215 1.749206 0.000000 16 C 3.434622 2.224073 1.535759 2.149336 2.191118 17 H 4.329591 2.476665 2.197804 2.440680 2.662720 18 H 3.716923 2.699860 2.131468 3.010478 2.402013 19 C 3.017891 4.423278 3.756374 3.529364 4.649672 20 C 4.461892 2.897925 4.124013 3.915896 5.202583 21 O 4.269036 4.173723 4.535215 4.228517 5.547599 22 O 3.222431 5.583090 4.468698 4.218542 5.204465 23 O 5.612942 3.054807 5.064595 4.842561 6.144768 16 17 18 19 20 16 C 0.000000 17 H 1.081225 0.000000 18 H 1.083772 1.743419 0.000000 19 C 4.394564 5.098239 5.123601 0.000000 20 C 3.943178 4.395992 4.750751 2.298161 0.000000 21 O 4.787827 5.344314 5.591613 1.397663 1.398020 22 O 5.348151 6.079163 6.019710 1.188281 3.426410 23 O 4.610153 4.892853 5.388832 3.426383 1.188457 21 22 23 21 O 0.000000 22 O 2.273064 0.000000 23 O 2.273423 4.494022 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 -1.546361 0.773396 1.379113 2 6 0 -1.116638 1.287692 -0.031352 3 6 0 -1.065551 -1.342536 -0.051963 4 6 0 -1.656216 -0.796741 1.296610 5 1 0 -0.838218 1.074009 2.139675 6 1 0 -2.510929 1.199435 1.625722 7 1 0 -1.085373 -1.238141 2.103423 8 1 0 -2.683618 -1.123209 1.402651 9 6 0 0.216300 0.635321 -0.219731 10 6 0 0.267263 -0.680810 -0.163000 11 1 0 -1.040116 -2.421461 -0.049614 12 1 0 -1.053777 2.362232 -0.107788 13 6 0 -1.842186 -0.776794 -1.287067 14 1 0 -1.144474 -0.777263 -2.114945 15 1 0 -2.696520 -1.375891 -1.574094 16 6 0 -2.226305 0.672361 -0.953963 17 1 0 -2.453067 1.263240 -1.830598 18 1 0 -3.122237 0.643360 -0.344843 19 6 0 1.679857 -1.114240 -0.025445 20 6 0 1.592301 1.180614 -0.112190 21 8 0 2.429817 0.065156 -0.018489 22 8 0 2.171623 -2.191218 0.076021 23 8 0 2.000253 2.296576 -0.086989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856471 0.8026377 0.6132740 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2040914616 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699157116 A.U. after 12 cycles Convg = 0.6872D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002822271 0.001450012 -0.002116319 2 6 0.000515352 0.000860873 0.000770640 3 6 0.002518653 0.000754402 0.002384142 4 6 -0.000839379 -0.001227496 -0.000610652 5 1 0.000928650 -0.000393260 0.000480462 6 1 -0.000567771 -0.001247745 -0.000920024 7 1 0.000030427 0.001242544 -0.001729861 8 1 -0.000778580 0.000360206 0.001175866 9 6 -0.001876853 -0.002586254 -0.002697945 10 6 -0.005437281 -0.001980374 -0.004829604 11 1 0.000562867 -0.002784022 0.001256390 12 1 -0.001770328 0.000792472 -0.003264815 13 6 0.001484111 -0.002325208 0.001623847 14 1 0.002478260 0.004511901 0.000226157 15 1 -0.002443005 -0.000463197 -0.005039469 16 6 -0.000890620 0.000083287 -0.001209742 17 1 0.002318311 -0.004588320 0.003776349 18 1 -0.001876936 0.004239344 0.004273873 19 6 0.002269037 0.001766793 0.003221224 20 6 0.000656562 0.001674953 0.003575507 21 8 0.000251805 0.000241007 0.000482648 22 8 -0.000207563 -0.000196978 -0.000416538 23 8 -0.000147990 -0.000184941 -0.000412136 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437281 RMS 0.002176677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002632196 RMS 0.001008840 Search for a saddle point. Step number 132 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 35 36 37 39 40 41 43 44 45 47 48 49 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 96 97 98 99100101 102103104106107 108109110111112 113114115116117 118120121122123 124125126127128 130131132 Eigenvalues --- 0.00458 0.00517 0.00672 0.01512 0.01524 Eigenvalues --- 0.02002 0.02250 0.02571 0.03160 0.03313 Eigenvalues --- 0.04555 0.04683 0.04758 0.04916 0.04944 Eigenvalues --- 0.05006 0.05273 0.05832 0.05901 0.06957 Eigenvalues --- 0.07775 0.07785 0.08282 0.08304 0.09026 Eigenvalues --- 0.09274 0.09413 0.09885 0.10965 0.11342 Eigenvalues --- 0.11692 0.13072 0.14386 0.15150 0.21405 Eigenvalues --- 0.22117 0.23100 0.23497 0.24100 0.25209 Eigenvalues --- 0.25597 0.26322 0.27498 0.27747 0.28886 Eigenvalues --- 0.29913 0.33779 0.35195 0.36210 0.36816 Eigenvalues --- 0.36991 0.37128 0.37391 0.37650 0.37807 Eigenvalues --- 0.37847 0.38054 0.38091 0.38309 0.38527 Eigenvalues --- 0.59557 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00521 -0.00377 0.00021 0.00084 0.00352 R6 R7 R8 R9 R10 1 -0.00072 0.00163 0.00290 -0.00202 -0.00069 R11 R12 R13 R14 R15 1 0.00935 -0.00138 0.00051 0.00094 0.00001 R16 R17 R18 R19 R20 1 -0.00081 -0.00067 -0.00024 -0.00197 -0.00030 R21 R22 R23 R24 R25 1 0.00012 0.00049 0.00001 -0.00053 0.00011 A1 A2 A3 A4 A5 1 -0.01165 -0.02268 0.03116 -0.00749 0.00641 A6 A7 A8 A9 A10 1 0.00530 -0.03221 0.00893 0.00927 0.00543 A11 A12 A13 A14 A15 1 0.00692 -0.00050 0.03038 0.00352 -0.04042 A16 A17 A18 A19 A20 1 -0.00050 -0.00587 0.01141 -0.00432 0.01694 A21 A22 A23 A24 A25 1 -0.01609 0.03763 -0.03412 0.00235 -0.00534 A26 A27 A28 A29 A30 1 -0.00369 -0.00123 0.00359 -0.00139 0.00076 A31 A32 A33 A34 A35 1 0.00153 0.00828 -0.01750 0.00349 -0.00363 A36 A37 A38 A39 A40 1 0.00724 -0.00508 0.00560 -0.00449 0.00745 A41 A42 A43 A44 A45 1 -0.00016 -0.00444 -0.00019 0.00042 -0.00024 A46 A47 A48 A49 D1 1 0.00076 -0.00063 -0.00013 -0.00026 -0.11800 D2 D3 D4 D5 D6 1 -0.10820 -0.11845 -0.14874 -0.13895 -0.14920 D7 D8 D9 D10 D11 1 -0.13613 -0.12634 -0.13659 0.17439 0.22908 D12 D13 D14 D15 D16 1 0.23288 0.21450 0.26919 0.27299 0.20850 D17 D18 D19 D20 D21 1 0.26319 0.26699 -0.00455 0.03941 -0.01099 D22 D23 D24 D25 D26 1 0.03297 -0.00116 0.04279 -0.02867 -0.03877 D27 D28 D29 D30 D31 1 -0.03346 -0.05821 -0.06831 -0.06300 -0.04512 D32 D33 D34 D35 D36 1 -0.05523 -0.04991 -0.13210 -0.17404 -0.17969 D37 D38 D39 D40 D41 1 -0.11156 -0.15350 -0.15914 -0.12409 -0.16603 D42 D43 D44 D45 D46 1 -0.17168 0.01061 0.03285 -0.01479 0.00744 D47 D48 D49 D50 D51 1 -0.02457 -0.00233 -0.03437 -0.02430 -0.02245 D52 D53 D54 D55 D56 1 -0.05006 -0.03999 -0.03814 -0.05197 -0.04190 D57 D58 D59 D60 D61 1 -0.04005 0.03894 0.02282 0.00382 -0.01230 D62 D63 D64 D65 D66 1 -0.03069 -0.03090 0.01098 0.01077 -0.01264 D67 D68 D69 D70 D71 1 -0.01365 0.00908 0.00807 0.07000 0.07904 D72 D73 D74 D75 D76 1 0.07784 0.07921 0.08825 0.08705 0.07269 D77 D78 D79 D80 D81 1 0.08172 0.08052 -0.00186 -0.00097 -0.00506 D82 1 -0.00488 RFO step: Lambda0=4.953567101D-03 Lambda=-9.38995936D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.02309962 RMS(Int)= 0.00047557 Iteration 2 RMS(Cart)= 0.00053823 RMS(Int)= 0.00007523 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95098 0.00216 0.00000 0.00170 0.00172 2.95271 R2 2.97847 -0.00104 0.00000 -0.00238 -0.00234 2.97612 R3 2.04430 -0.00010 0.00000 0.00006 0.00006 2.04437 R4 2.04642 -0.00017 0.00000 0.00023 0.00023 2.04665 R5 2.82689 0.00015 0.00000 0.00051 0.00051 2.82741 R6 2.03918 0.00000 0.00000 -0.00017 -0.00017 2.03900 R7 2.96464 0.00040 0.00000 -0.00012 -0.00014 2.96450 R8 2.96719 0.00153 0.00000 0.00017 0.00018 2.96736 R9 2.81981 0.00007 0.00000 -0.00067 -0.00067 2.81914 R10 2.03944 0.00004 0.00000 -0.00017 -0.00017 2.03928 R11 2.95711 0.00059 0.00000 0.00222 0.00223 2.95933 R12 2.04549 0.00003 0.00000 -0.00045 -0.00045 2.04504 R13 2.04700 -0.00042 0.00000 0.00014 0.00014 2.04714 R14 2.49130 0.00017 0.00000 0.00008 0.00006 2.49136 R15 2.80438 -0.00002 0.00000 -0.00003 -0.00004 2.80434 R16 2.80432 -0.00008 0.00000 -0.00028 -0.00027 2.80405 R17 2.04596 0.00000 0.00000 -0.00020 -0.00020 2.04576 R18 2.04509 0.00001 0.00000 0.00000 0.00000 2.04509 R19 2.90216 0.00075 0.00000 0.00102 0.00100 2.90316 R20 2.04322 0.00003 0.00000 -0.00005 -0.00005 2.04317 R21 2.04803 -0.00068 0.00000 0.00001 0.00001 2.04805 R22 2.64120 -0.00001 0.00000 0.00022 0.00022 2.64142 R23 2.24552 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64187 0.00003 0.00000 -0.00008 -0.00007 2.64180 R25 2.24586 -0.00001 0.00000 0.00002 0.00002 2.24588 A1 1.87548 0.00029 0.00000 -0.00230 -0.00274 1.87273 A2 1.94267 -0.00016 0.00000 -0.00798 -0.00788 1.93479 A3 1.89782 0.00038 0.00000 0.00980 0.00993 1.90775 A4 1.93826 -0.00042 0.00000 -0.00285 -0.00277 1.93549 A5 1.91958 0.00002 0.00000 0.00230 0.00241 1.92200 A6 1.88981 -0.00009 0.00000 0.00138 0.00134 1.89115 A7 1.78781 0.00022 0.00000 -0.00806 -0.00814 1.77967 A8 1.99102 -0.00017 0.00000 0.00146 0.00158 1.99260 A9 1.77967 0.00105 0.00000 0.00484 0.00473 1.78440 A10 1.95350 0.00025 0.00000 0.00238 0.00237 1.95587 A11 1.96617 -0.00100 0.00000 -0.00019 -0.00011 1.96606 A12 1.97156 -0.00026 0.00000 -0.00086 -0.00088 1.97068 A13 1.81911 0.00035 0.00000 0.01129 0.01118 1.83028 A14 1.93318 0.00004 0.00000 0.00166 0.00176 1.93494 A15 1.94500 0.00030 0.00000 -0.01404 -0.01412 1.93088 A16 2.00694 -0.00003 0.00000 -0.00121 -0.00125 2.00569 A17 1.79696 -0.00081 0.00000 -0.00154 -0.00142 1.79554 A18 1.95503 0.00013 0.00000 0.00340 0.00337 1.95840 A19 1.94445 0.00004 0.00000 -0.00173 -0.00223 1.94221 A20 1.90759 0.00013 0.00000 0.00566 0.00575 1.91334 A21 1.94037 -0.00044 0.00000 -0.00533 -0.00528 1.93510 A22 1.87554 0.00042 0.00000 0.01276 0.01289 1.88843 A23 1.91358 0.00009 0.00000 -0.01112 -0.01103 1.90254 A24 1.88003 -0.00022 0.00000 0.00057 0.00056 1.88059 A25 2.05375 -0.00008 0.00000 -0.00232 -0.00240 2.05134 A26 2.28740 0.00042 0.00000 0.00128 0.00133 2.28872 A27 1.90484 -0.00004 0.00000 -0.00022 -0.00020 1.90464 A28 1.99478 0.00041 0.00000 0.00232 0.00222 1.99700 A29 2.36572 -0.00029 0.00000 -0.00064 -0.00061 2.36511 A30 1.90961 0.00003 0.00000 0.00025 0.00024 1.90985 A31 1.85829 0.00004 0.00000 0.00142 0.00143 1.85971 A32 1.98340 -0.00031 0.00000 0.00073 0.00080 1.98420 A33 1.86930 0.00048 0.00000 -0.00357 -0.00370 1.86559 A34 1.88146 0.00010 0.00000 0.00125 0.00122 1.88268 A35 1.90440 0.00014 0.00000 -0.00059 -0.00050 1.90389 A36 1.96323 -0.00042 0.00000 0.00077 0.00077 1.96400 A37 1.89732 0.00012 0.00000 -0.00021 -0.00024 1.89708 A38 1.99414 -0.00026 0.00000 0.00005 0.00007 1.99421 A39 1.83869 0.00027 0.00000 -0.00057 -0.00059 1.83810 A40 1.97390 0.00001 0.00000 0.00041 0.00046 1.97436 A41 1.87908 0.00002 0.00000 0.00137 0.00134 1.88041 A42 1.87228 -0.00012 0.00000 -0.00103 -0.00103 1.87125 A43 1.83876 -0.00003 0.00000 -0.00014 -0.00014 1.83862 A44 2.30039 0.00003 0.00000 0.00019 0.00019 2.30058 A45 2.14398 -0.00001 0.00000 -0.00005 -0.00005 2.14393 A46 1.84123 -0.00002 0.00000 0.00007 0.00006 1.84129 A47 2.29808 0.00004 0.00000 -0.00003 -0.00003 2.29806 A48 2.14379 -0.00001 0.00000 -0.00003 -0.00003 2.14377 A49 1.92997 0.00006 0.00000 0.00000 0.00000 1.92997 D1 -1.07458 0.00039 0.00000 -0.03456 -0.03455 -1.10913 D2 3.09404 0.00004 0.00000 -0.03294 -0.03294 3.06110 D3 0.96287 -0.00025 0.00000 -0.03586 -0.03585 0.92701 D4 1.05113 -0.00004 0.00000 -0.04447 -0.04448 1.00665 D5 -1.06343 -0.00039 0.00000 -0.04285 -0.04287 -1.10630 D6 3.08858 -0.00067 0.00000 -0.04577 -0.04579 3.04279 D7 3.13147 0.00000 0.00000 -0.04137 -0.04134 3.09013 D8 1.01690 -0.00035 0.00000 -0.03975 -0.03972 0.97718 D9 -1.11427 -0.00064 0.00000 -0.04267 -0.04264 -1.15691 D10 0.17671 -0.00015 0.00000 0.05255 0.05252 0.22923 D11 2.24673 0.00047 0.00000 0.07087 0.07083 2.31756 D12 -1.96338 0.00002 0.00000 0.07190 0.07192 -1.89146 D13 -1.95175 0.00011 0.00000 0.06562 0.06564 -1.88611 D14 0.11827 0.00073 0.00000 0.08395 0.08395 0.20222 D15 2.19134 0.00029 0.00000 0.08498 0.08504 2.27638 D16 2.23982 0.00047 0.00000 0.06422 0.06417 2.30400 D17 -1.97334 0.00110 0.00000 0.08254 0.08248 -1.89086 D18 0.09973 0.00065 0.00000 0.08358 0.08357 0.18330 D19 1.01405 -0.00038 0.00000 -0.00294 -0.00309 1.01097 D20 -1.80277 -0.00164 0.00000 0.00257 0.00247 -1.80030 D21 -3.12897 -0.00032 0.00000 -0.00494 -0.00500 -3.13397 D22 0.33739 -0.00158 0.00000 0.00057 0.00056 0.33794 D23 -0.88470 -0.00132 0.00000 -0.00426 -0.00427 -0.88897 D24 2.58166 -0.00258 0.00000 0.00125 0.00129 2.58294 D25 -1.44904 0.00200 0.00000 -0.00093 -0.00079 -1.44983 D26 2.61127 0.00210 0.00000 -0.00135 -0.00127 2.61001 D27 0.56089 0.00221 0.00000 0.00026 0.00034 0.56123 D28 0.45485 0.00242 0.00000 -0.00774 -0.00772 0.44713 D29 -1.76803 0.00252 0.00000 -0.00815 -0.00819 -1.77622 D30 2.46477 0.00263 0.00000 -0.00654 -0.00659 2.45818 D31 2.68968 0.00167 0.00000 -0.00535 -0.00529 2.68440 D32 0.46680 0.00176 0.00000 -0.00576 -0.00576 0.46104 D33 -1.58358 0.00188 0.00000 -0.00415 -0.00415 -1.58773 D34 0.85846 -0.00046 0.00000 -0.04194 -0.04197 0.81649 D35 -1.23066 -0.00091 0.00000 -0.05590 -0.05593 -1.28658 D36 3.01387 -0.00093 0.00000 -0.05778 -0.05782 2.95605 D37 3.02631 -0.00026 0.00000 -0.03535 -0.03534 2.99097 D38 0.93720 -0.00070 0.00000 -0.04931 -0.04929 0.88790 D39 -1.10147 -0.00073 0.00000 -0.05119 -0.05119 -1.15266 D40 -1.06788 0.00017 0.00000 -0.04011 -0.04008 -1.10796 D41 3.12619 -0.00028 0.00000 -0.05407 -0.05403 3.07216 D42 1.08753 -0.00030 0.00000 -0.05595 -0.05593 1.03160 D43 -1.06804 0.00054 0.00000 0.00544 0.00560 -1.06244 D44 1.87689 0.00170 0.00000 0.01995 0.02006 1.89695 D45 3.09555 0.00026 0.00000 -0.00384 -0.00377 3.09178 D46 -0.24270 0.00142 0.00000 0.01067 0.01069 -0.23201 D47 0.96425 0.00068 0.00000 -0.00629 -0.00625 0.95800 D48 -2.37400 0.00184 0.00000 0.00821 0.00821 -2.36580 D49 2.67125 0.00136 0.00000 -0.00037 -0.00046 2.67079 D50 -1.54344 0.00134 0.00000 0.00252 0.00245 -1.54099 D51 0.63566 0.00095 0.00000 0.00134 0.00121 0.63687 D52 0.73080 0.00126 0.00000 -0.00692 -0.00692 0.72388 D53 2.79929 0.00123 0.00000 -0.00403 -0.00401 2.79529 D54 -1.30479 0.00084 0.00000 -0.00521 -0.00524 -1.31004 D55 -1.43513 0.00175 0.00000 -0.00633 -0.00635 -1.44148 D56 0.63337 0.00172 0.00000 -0.00344 -0.00343 0.62993 D57 2.81247 0.00133 0.00000 -0.00462 -0.00467 2.80779 D58 0.10335 -0.00037 0.00000 0.01063 0.01065 0.11399 D59 -2.89264 -0.00118 0.00000 0.00006 0.00009 -2.89255 D60 2.98742 0.00072 0.00000 0.00664 0.00663 2.99405 D61 -0.00857 -0.00009 0.00000 -0.00393 -0.00392 -0.01249 D62 2.85915 0.00117 0.00000 -0.00245 -0.00251 2.85664 D63 -0.26905 0.00106 0.00000 -0.00295 -0.00300 -0.27204 D64 0.02133 0.00001 0.00000 0.00304 0.00304 0.02437 D65 -3.10686 -0.00010 0.00000 0.00254 0.00256 -3.10431 D66 -2.95898 -0.00102 0.00000 -0.01081 -0.01077 -2.96975 D67 0.17118 -0.00105 0.00000 -0.01082 -0.01077 0.16041 D68 -0.00736 0.00014 0.00000 0.00337 0.00336 -0.00401 D69 3.12281 0.00011 0.00000 0.00337 0.00335 3.12615 D70 0.55845 -0.00187 0.00000 0.01138 0.01133 0.56978 D71 2.79282 -0.00212 0.00000 0.01158 0.01158 2.80440 D72 -1.42509 -0.00225 0.00000 0.01145 0.01146 -1.41363 D73 -1.44646 -0.00224 0.00000 0.01188 0.01185 -1.43461 D74 0.78791 -0.00249 0.00000 0.01209 0.01210 0.80001 D75 2.85319 -0.00262 0.00000 0.01196 0.01197 2.86516 D76 2.74972 -0.00220 0.00000 0.01023 0.01017 2.75989 D77 -1.29909 -0.00245 0.00000 0.01043 0.01042 -1.28868 D78 0.76618 -0.00259 0.00000 0.01030 0.01029 0.77648 D79 0.02137 -0.00013 0.00000 -0.00137 -0.00136 0.02002 D80 -3.11008 -0.00010 0.00000 -0.00137 -0.00135 -3.11143 D81 -0.02622 0.00008 0.00000 -0.00084 -0.00085 -0.02707 D82 3.10346 0.00018 0.00000 -0.00039 -0.00042 3.10304 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.118595 0.001800 NO RMS Displacement 0.023111 0.001200 NO Predicted change in Energy=-1.493682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033103 -0.167382 0.142259 2 6 0 0.050531 0.058443 1.686096 3 6 0 2.490782 0.073876 0.701638 4 6 0 1.414277 0.044755 -0.441169 5 1 0 -0.397940 -1.160736 -0.082474 6 1 0 -0.717692 0.552918 -0.288414 7 1 0 1.657552 -0.767147 -1.114046 8 1 0 1.472017 0.968627 -1.003896 9 6 0 0.961741 -1.048943 2.112718 10 6 0 2.161306 -1.095248 1.567743 11 1 0 3.488374 0.068065 0.290157 12 1 0 -0.902169 0.016609 2.190916 13 6 0 2.250766 1.292975 1.654834 14 1 0 2.655028 1.014384 2.619675 15 1 0 2.748544 2.199248 1.335345 16 6 0 0.729746 1.469441 1.779470 17 1 0 0.438850 2.045988 2.646625 18 1 0 0.387317 2.010407 0.905013 19 6 0 2.775610 -2.418549 1.838450 20 6 0 0.677892 -2.346507 2.774526 21 8 0 1.827196 -3.120251 2.588062 22 8 0 3.823244 -2.884424 1.526298 23 8 0 -0.281986 -2.746796 3.349731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562506 0.000000 3 C 2.596364 2.631391 0.000000 4 C 1.574897 2.526904 1.570260 0.000000 5 H 1.081833 2.194393 3.237871 2.205902 0.000000 6 H 1.083039 2.175629 3.391753 2.197011 1.755353 7 H 2.190054 3.332403 2.167557 1.082188 2.333260 8 H 2.206711 3.175707 2.178832 1.083299 2.979924 9 C 2.376883 1.496199 2.364283 2.814836 2.584589 10 C 2.776395 2.408398 1.491825 2.427629 3.045857 11 H 3.532437 3.710459 1.079139 2.199377 4.092950 12 H 2.232963 1.078995 3.705852 3.506363 2.609346 13 C 3.104285 2.523109 1.566012 2.578952 4.006816 14 H 3.841902 2.927251 2.142521 3.442151 4.620970 15 H 3.842129 3.461987 2.232764 3.094852 4.816645 16 C 2.437537 1.568747 2.492101 2.725719 3.414138 17 H 3.375441 2.241371 3.447118 3.806687 4.293167 18 H 2.345487 2.129244 2.866370 2.594347 3.412902 19 C 3.979156 3.685750 2.754206 3.621844 3.917073 20 C 3.490405 2.713309 3.666290 4.074443 3.275044 21 O 4.261701 3.751556 3.768472 4.400455 3.990324 22 O 4.916228 4.787417 3.347694 4.272486 4.835043 23 O 4.123493 3.278355 4.759918 5.004096 3.782731 6 7 8 9 10 6 H 0.000000 7 H 2.840075 0.000000 8 H 2.340845 1.749134 0.000000 9 C 3.339444 3.312940 3.747567 0.000000 10 C 3.801368 2.748347 3.368683 1.318370 0.000000 11 H 4.273268 2.453829 2.559548 3.309579 2.178676 12 H 2.543371 4.253142 4.092667 2.148412 3.318049 13 C 3.624312 3.501814 2.789354 2.712162 2.391485 14 H 4.477183 4.255524 3.812070 2.716899 2.408500 15 H 4.166748 3.998660 2.935302 3.787839 3.354484 16 C 2.685374 3.773007 2.923851 2.550908 2.944796 17 H 3.490172 4.851970 3.943913 3.183876 3.741418 18 H 2.183938 3.661270 2.430187 3.338882 3.637491 19 C 5.055326 3.562923 4.609908 2.289359 1.483838 20 C 4.442513 4.309885 5.088932 1.483992 2.285278 21 O 5.314390 4.389930 5.454103 2.294620 2.292012 22 O 5.977341 4.018022 5.174568 3.449794 2.442316 23 O 4.930928 5.254153 5.986231 2.441262 3.445688 11 12 13 14 15 11 H 0.000000 12 H 4.784600 0.000000 13 C 2.212334 3.443471 0.000000 14 H 2.648894 3.719279 1.082570 0.000000 15 H 2.486304 4.338620 1.082214 1.749901 0.000000 16 C 3.433939 2.223321 1.536286 2.149356 2.192125 17 H 4.331826 2.474749 2.198571 2.444663 2.660382 18 H 3.710431 2.700287 2.132928 3.012414 2.407538 19 C 3.014712 4.424961 3.752944 3.522766 4.645202 20 C 4.461060 2.901983 4.119887 3.902388 5.198340 21 O 4.266759 4.176966 4.530661 4.216813 5.542134 22 O 3.218287 5.584553 4.465409 4.214369 5.199535 23 O 5.612490 3.060047 5.060361 4.827578 6.140457 16 17 18 19 20 16 C 0.000000 17 H 1.081197 0.000000 18 H 1.083779 1.742738 0.000000 19 C 4.393802 5.103497 5.117704 0.000000 20 C 3.943892 4.400853 4.749969 2.298228 0.000000 21 O 4.787848 5.349856 5.588341 1.397781 1.397980 22 O 5.346959 6.084260 6.012567 1.188283 3.426466 23 O 4.611505 4.897422 5.390324 3.426457 1.188468 21 22 23 21 O 0.000000 22 O 2.273140 0.000000 23 O 2.273379 4.494081 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 -1.529352 0.772780 1.384598 2 6 0 -1.111780 1.291411 -0.028936 3 6 0 -1.068703 -1.339516 -0.053148 4 6 0 -1.686626 -0.790889 1.282104 5 1 0 -0.788232 1.038216 2.126654 6 1 0 -2.472227 1.224334 1.667544 7 1 0 -1.174513 -1.262790 2.110465 8 1 0 -2.729994 -1.077972 1.332138 9 6 0 0.219687 0.635923 -0.219056 10 6 0 0.265492 -0.680178 -0.156771 11 1 0 -1.043708 -2.418362 -0.050280 12 1 0 -1.049022 2.365929 -0.104456 13 6 0 -1.837330 -0.768554 -1.292344 14 1 0 -1.133974 -0.761764 -2.115268 15 1 0 -2.689397 -1.366345 -1.588682 16 6 0 -2.223891 0.678351 -0.949986 17 1 0 -2.456199 1.273484 -1.822246 18 1 0 -3.117096 0.645314 -0.337067 19 6 0 1.676483 -1.119044 -0.021571 20 6 0 1.597787 1.176035 -0.112506 21 8 0 2.431052 0.057561 -0.017458 22 8 0 2.164360 -2.197769 0.080134 23 8 0 2.010056 2.290464 -0.089314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873367 0.8022359 0.6130095 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2940856681 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699309452 A.U. after 12 cycles Convg = 0.7833D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002806834 0.001028281 -0.001883127 2 6 0.000678422 0.000720380 0.000720954 3 6 0.002273143 0.000924442 0.002348537 4 6 -0.000707884 -0.000746850 -0.000596287 5 1 0.000370666 -0.000034230 -0.000003175 6 1 -0.000178812 -0.000696860 -0.000479406 7 1 0.000034377 0.000782526 -0.000972373 8 1 -0.000650804 -0.000135304 0.000458766 9 6 -0.001800247 -0.002529693 -0.002849680 10 6 -0.005096899 -0.002013539 -0.004758008 11 1 0.000553996 -0.002448198 0.001279515 12 1 -0.001745146 0.000491335 -0.003253185 13 6 0.001264231 -0.002580781 0.001756988 14 1 0.002556414 0.004585388 0.000260377 15 1 -0.002441198 -0.000453417 -0.005122741 16 6 -0.001074995 0.000142483 -0.001343738 17 1 0.002300533 -0.004642170 0.003890784 18 1 -0.001882330 0.004348397 0.004194635 19 6 0.002171990 0.001702359 0.003112185 20 6 0.000671050 0.001695576 0.003579077 21 8 0.000249907 0.000236989 0.000471048 22 8 -0.000202113 -0.000190982 -0.000399824 23 8 -0.000151134 -0.000186134 -0.000411321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122741 RMS 0.002129508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002666245 RMS 0.000990738 Search for a saddle point. Step number 133 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100101102103 104105106107108 109110111112113 114115116117118 119120121122123 124125126127128 129130131132133 Eigenvalues --- 0.00457 0.00547 0.00667 0.01512 0.01524 Eigenvalues --- 0.02003 0.02247 0.02573 0.03160 0.03316 Eigenvalues --- 0.04555 0.04683 0.04759 0.04917 0.04945 Eigenvalues --- 0.05007 0.05272 0.05833 0.05903 0.06957 Eigenvalues --- 0.07773 0.07785 0.08282 0.08303 0.09025 Eigenvalues --- 0.09273 0.09414 0.09886 0.10972 0.11343 Eigenvalues --- 0.11692 0.13071 0.14397 0.15159 0.21412 Eigenvalues --- 0.22111 0.23100 0.23469 0.24091 0.25136 Eigenvalues --- 0.25594 0.26305 0.27474 0.27733 0.28817 Eigenvalues --- 0.29906 0.33774 0.35188 0.36217 0.36816 Eigenvalues --- 0.36990 0.37128 0.37391 0.37648 0.37806 Eigenvalues --- 0.37846 0.38054 0.38091 0.38309 0.38527 Eigenvalues --- 0.59525 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00534 -0.00413 0.00020 0.00085 0.00303 R6 R7 R8 R9 R10 1 -0.00068 0.00118 0.00214 -0.00225 -0.00064 R11 R12 R13 R14 R15 1 0.00876 -0.00142 0.00052 0.00054 -0.00004 R16 R17 R18 R19 R20 1 -0.00087 -0.00068 -0.00018 -0.00094 -0.00028 R21 R22 R23 R24 R25 1 0.00013 0.00065 0.00001 -0.00040 0.00010 A1 A2 A3 A4 A5 1 -0.01381 -0.02281 0.03235 -0.00721 0.00728 A6 A7 A8 A9 A10 1 0.00489 -0.03181 0.00889 0.00997 0.00592 A11 A12 A13 A14 A15 1 0.00608 -0.00117 0.03154 0.00451 -0.04280 A16 A17 A18 A19 A20 1 -0.00155 -0.00461 0.01119 -0.00819 0.01812 A21 A22 A23 A24 A25 1 -0.01617 0.03976 -0.03442 0.00244 -0.00647 A26 A27 A28 A29 A30 1 -0.00143 -0.00103 0.00383 -0.00106 0.00083 A31 A32 A33 A34 A35 1 0.00238 0.00730 -0.01718 0.00353 -0.00254 A36 A37 A38 A39 A40 1 0.00606 -0.00465 0.00475 -0.00403 0.00663 A41 A42 A43 A44 A45 1 0.00070 -0.00433 -0.00034 0.00053 -0.00019 A46 A47 A48 A49 D1 1 0.00054 -0.00047 -0.00006 -0.00018 -0.11794 D2 D3 D4 D5 D6 1 -0.10900 -0.11903 -0.14911 -0.14017 -0.15020 D7 D8 D9 D10 D11 1 -0.13662 -0.12768 -0.13771 0.17532 0.23146 D12 D13 D14 D15 D16 1 0.23595 0.21633 0.27247 0.27695 0.21012 D17 D18 D19 D20 D21 1 0.26626 0.27074 -0.00666 0.03104 -0.01261 D22 D23 D24 D25 D26 1 0.02509 -0.00397 0.03373 -0.02217 -0.03088 D27 D28 D29 D30 D31 1 -0.02555 -0.05122 -0.05993 -0.05459 -0.03875 D32 D33 D34 D35 D36 1 -0.04746 -0.04212 -0.13465 -0.17769 -0.18388 D37 D38 D39 D40 D41 1 -0.11352 -0.15657 -0.16276 -0.12704 -0.17009 D42 D43 D44 D45 D46 1 -0.17627 0.01318 0.04239 -0.01406 0.01515 D47 D48 D49 D50 D51 1 -0.02385 0.00537 -0.02698 -0.01680 -0.01690 D52 D53 D54 D55 D56 1 -0.04374 -0.03357 -0.03367 -0.04505 -0.03487 D57 D58 D59 D60 D61 1 -0.03497 0.03842 0.01706 0.00875 -0.01261 D62 D63 D64 D65 D66 1 -0.02521 -0.02568 0.01089 0.01042 -0.01875 D67 D68 D69 D70 D71 1 -0.01953 0.00968 0.00890 0.06266 0.07029 D72 D73 D74 D75 D76 1 0.06933 0.07010 0.07773 0.07676 0.06353 D77 D78 D79 D80 D81 1 0.07116 0.07019 -0.00252 -0.00184 -0.00458 D82 1 -0.00417 RFO step: Lambda0=5.404231439D-03 Lambda=-9.02996737D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.02293126 RMS(Int)= 0.00048332 Iteration 2 RMS(Cart)= 0.00054730 RMS(Int)= 0.00007496 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95271 0.00198 0.00000 0.00161 0.00164 2.95435 R2 2.97612 -0.00097 0.00000 -0.00287 -0.00282 2.97330 R3 2.04437 -0.00009 0.00000 0.00007 0.00007 2.04444 R4 2.04665 -0.00016 0.00000 0.00022 0.00022 2.04687 R5 2.82741 0.00013 0.00000 0.00007 0.00007 2.82747 R6 2.03900 0.00000 0.00000 -0.00014 -0.00014 2.03887 R7 2.96450 0.00036 0.00000 -0.00050 -0.00052 2.96398 R8 2.96736 0.00140 0.00000 -0.00035 -0.00035 2.96701 R9 2.81914 0.00005 0.00000 -0.00078 -0.00079 2.81835 R10 2.03928 0.00004 0.00000 -0.00013 -0.00013 2.03915 R11 2.95933 0.00052 0.00000 0.00163 0.00163 2.96096 R12 2.04504 0.00003 0.00000 -0.00046 -0.00046 2.04458 R13 2.04714 -0.00039 0.00000 0.00015 0.00015 2.04729 R14 2.49136 0.00015 0.00000 -0.00011 -0.00013 2.49123 R15 2.80434 -0.00002 0.00000 -0.00007 -0.00007 2.80426 R16 2.80405 -0.00007 0.00000 -0.00028 -0.00028 2.80377 R17 2.04576 0.00001 0.00000 -0.00018 -0.00018 2.04558 R18 2.04509 0.00001 0.00000 0.00005 0.00005 2.04514 R19 2.90316 0.00071 0.00000 0.00191 0.00189 2.90505 R20 2.04317 0.00003 0.00000 -0.00003 -0.00003 2.04314 R21 2.04805 -0.00062 0.00000 0.00005 0.00005 2.04810 R22 2.64142 -0.00002 0.00000 0.00025 0.00026 2.64168 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64180 0.00003 0.00000 -0.00002 -0.00003 2.64177 R25 2.24588 -0.00001 0.00000 0.00001 0.00001 2.24589 A1 1.87273 0.00030 0.00000 -0.00245 -0.00287 1.86986 A2 1.93479 -0.00013 0.00000 -0.00817 -0.00808 1.92671 A3 1.90775 0.00030 0.00000 0.00991 0.01004 1.91779 A4 1.93549 -0.00038 0.00000 -0.00285 -0.00277 1.93272 A5 1.92200 0.00000 0.00000 0.00260 0.00271 1.92470 A6 1.89115 -0.00009 0.00000 0.00118 0.00114 1.89229 A7 1.77967 0.00027 0.00000 -0.00697 -0.00705 1.77262 A8 1.99260 -0.00018 0.00000 0.00084 0.00097 1.99357 A9 1.78440 0.00096 0.00000 0.00558 0.00546 1.78986 A10 1.95587 0.00022 0.00000 0.00274 0.00273 1.95860 A11 1.96606 -0.00095 0.00000 -0.00121 -0.00113 1.96493 A12 1.97068 -0.00024 0.00000 -0.00129 -0.00131 1.96938 A13 1.83028 0.00030 0.00000 0.01226 0.01215 1.84243 A14 1.93494 0.00004 0.00000 0.00221 0.00231 1.93725 A15 1.93088 0.00032 0.00000 -0.01524 -0.01534 1.91554 A16 2.00569 -0.00004 0.00000 -0.00197 -0.00202 2.00368 A17 1.79554 -0.00074 0.00000 -0.00099 -0.00084 1.79469 A18 1.95840 0.00011 0.00000 0.00321 0.00318 1.96158 A19 1.94221 0.00004 0.00000 -0.00302 -0.00353 1.93869 A20 1.91334 0.00009 0.00000 0.00602 0.00612 1.91945 A21 1.93510 -0.00038 0.00000 -0.00538 -0.00535 1.92975 A22 1.88843 0.00035 0.00000 0.01358 0.01372 1.90214 A23 1.90254 0.00011 0.00000 -0.01123 -0.01116 1.89138 A24 1.88059 -0.00020 0.00000 0.00057 0.00056 1.88115 A25 2.05134 -0.00006 0.00000 -0.00289 -0.00296 2.04838 A26 2.28872 0.00042 0.00000 0.00291 0.00295 2.29167 A27 1.90464 -0.00004 0.00000 -0.00009 -0.00007 1.90457 A28 1.99700 0.00038 0.00000 0.00279 0.00269 1.99969 A29 2.36511 -0.00027 0.00000 -0.00066 -0.00067 2.36444 A30 1.90985 0.00003 0.00000 0.00025 0.00023 1.91008 A31 1.85971 0.00004 0.00000 0.00221 0.00222 1.86193 A32 1.98420 -0.00033 0.00000 -0.00042 -0.00036 1.98384 A33 1.86559 0.00050 0.00000 -0.00269 -0.00282 1.86277 A34 1.88268 0.00010 0.00000 0.00131 0.00129 1.88397 A35 1.90389 0.00014 0.00000 0.00008 0.00017 1.90406 A36 1.96400 -0.00042 0.00000 -0.00032 -0.00034 1.96366 A37 1.89708 0.00012 0.00000 0.00042 0.00041 1.89749 A38 1.99421 -0.00026 0.00000 -0.00091 -0.00089 1.99332 A39 1.83810 0.00026 0.00000 -0.00007 -0.00009 1.83800 A40 1.97436 -0.00002 0.00000 -0.00060 -0.00056 1.97379 A41 1.88041 0.00004 0.00000 0.00212 0.00208 1.88250 A42 1.87125 -0.00010 0.00000 -0.00074 -0.00074 1.87051 A43 1.83862 -0.00003 0.00000 -0.00020 -0.00019 1.83843 A44 2.30058 0.00003 0.00000 0.00024 0.00024 2.30082 A45 2.14393 -0.00001 0.00000 -0.00004 -0.00004 2.14388 A46 1.84129 -0.00002 0.00000 -0.00005 -0.00006 1.84123 A47 2.29806 0.00004 0.00000 0.00009 0.00009 2.29815 A48 2.14377 -0.00001 0.00000 -0.00003 -0.00002 2.14374 A49 1.92997 0.00006 0.00000 0.00006 0.00005 1.93002 D1 -1.10913 0.00052 0.00000 -0.03338 -0.03338 -1.14251 D2 3.06110 0.00018 0.00000 -0.03259 -0.03259 3.02851 D3 0.92701 -0.00007 0.00000 -0.03519 -0.03519 0.89183 D4 1.00665 0.00017 0.00000 -0.04327 -0.04329 0.96335 D5 -1.10630 -0.00018 0.00000 -0.04249 -0.04251 -1.14881 D6 3.04279 -0.00042 0.00000 -0.04509 -0.04510 2.99769 D7 3.09013 0.00018 0.00000 -0.04057 -0.04055 3.04958 D8 0.97718 -0.00017 0.00000 -0.03979 -0.03977 0.93741 D9 -1.15691 -0.00042 0.00000 -0.04239 -0.04236 -1.19927 D10 0.22923 -0.00038 0.00000 0.05162 0.05159 0.28082 D11 2.31756 0.00013 0.00000 0.07054 0.07050 2.38806 D12 -1.89146 -0.00029 0.00000 0.07172 0.07173 -1.81973 D13 -1.88611 -0.00019 0.00000 0.06487 0.06489 -1.82122 D14 0.20222 0.00033 0.00000 0.08379 0.08379 0.28601 D15 2.27638 -0.00009 0.00000 0.08497 0.08503 2.36141 D16 2.30400 0.00016 0.00000 0.06354 0.06349 2.36749 D17 -1.89086 0.00068 0.00000 0.08245 0.08240 -1.80846 D18 0.18330 0.00026 0.00000 0.08363 0.08363 0.26693 D19 1.01097 -0.00036 0.00000 -0.00411 -0.00426 1.00671 D20 -1.80030 -0.00165 0.00000 -0.00361 -0.00371 -1.80401 D21 -3.13397 -0.00030 0.00000 -0.00600 -0.00606 -3.14003 D22 0.33794 -0.00159 0.00000 -0.00550 -0.00551 0.33243 D23 -0.88897 -0.00125 0.00000 -0.00647 -0.00648 -0.89545 D24 2.58294 -0.00254 0.00000 -0.00597 -0.00593 2.57701 D25 -1.44983 0.00194 0.00000 0.00379 0.00393 -1.44590 D26 2.61001 0.00207 0.00000 0.00495 0.00502 2.61503 D27 0.56123 0.00217 0.00000 0.00639 0.00647 0.56770 D28 0.44713 0.00239 0.00000 -0.00178 -0.00176 0.44537 D29 -1.77622 0.00253 0.00000 -0.00062 -0.00066 -1.77689 D30 2.45818 0.00262 0.00000 0.00083 0.00078 2.45897 D31 2.68440 0.00167 0.00000 -0.00014 -0.00008 2.68432 D32 0.46104 0.00180 0.00000 0.00102 0.00102 0.46206 D33 -1.58773 0.00190 0.00000 0.00246 0.00246 -1.58527 D34 0.81649 -0.00027 0.00000 -0.04260 -0.04263 0.77385 D35 -1.28658 -0.00063 0.00000 -0.05695 -0.05698 -1.34356 D36 2.95605 -0.00065 0.00000 -0.05903 -0.05906 2.89698 D37 2.99097 -0.00011 0.00000 -0.03578 -0.03577 2.95520 D38 0.88790 -0.00047 0.00000 -0.05013 -0.05012 0.83778 D39 -1.15266 -0.00048 0.00000 -0.05221 -0.05220 -1.20486 D40 -1.10796 0.00029 0.00000 -0.04116 -0.04112 -1.14908 D41 3.07216 -0.00007 0.00000 -0.05551 -0.05547 3.01670 D42 1.03160 -0.00008 0.00000 -0.05759 -0.05755 0.97405 D43 -1.06244 0.00050 0.00000 0.00703 0.00718 -1.05526 D44 1.89695 0.00161 0.00000 0.02636 0.02647 1.92342 D45 3.09178 0.00026 0.00000 -0.00331 -0.00324 3.08854 D46 -0.23201 0.00137 0.00000 0.01602 0.01605 -0.21597 D47 0.95800 0.00066 0.00000 -0.00550 -0.00546 0.95254 D48 -2.36580 0.00177 0.00000 0.01383 0.01383 -2.35197 D49 2.67079 0.00140 0.00000 0.00590 0.00580 2.67659 D50 -1.54099 0.00135 0.00000 0.00873 0.00866 -1.53233 D51 0.63687 0.00097 0.00000 0.00603 0.00589 0.64276 D52 0.72388 0.00130 0.00000 -0.00157 -0.00156 0.72232 D53 2.79529 0.00126 0.00000 0.00127 0.00129 2.79658 D54 -1.31004 0.00087 0.00000 -0.00143 -0.00147 -1.31151 D55 -1.44148 0.00177 0.00000 -0.00032 -0.00033 -1.44180 D56 0.62993 0.00172 0.00000 0.00252 0.00253 0.63246 D57 2.80779 0.00134 0.00000 -0.00018 -0.00024 2.80756 D58 0.11399 -0.00040 0.00000 0.00983 0.00985 0.12384 D59 -2.89255 -0.00118 0.00000 -0.00433 -0.00430 -2.89684 D60 2.99405 0.00071 0.00000 0.01013 0.01012 3.00417 D61 -0.01249 -0.00007 0.00000 -0.00403 -0.00403 -0.01651 D62 2.85664 0.00119 0.00000 0.00190 0.00185 2.85849 D63 -0.27204 0.00108 0.00000 0.00117 0.00113 -0.27091 D64 0.02437 0.00000 0.00000 0.00284 0.00284 0.02722 D65 -3.10431 -0.00012 0.00000 0.00211 0.00213 -3.10218 D66 -2.96975 -0.00098 0.00000 -0.01512 -0.01507 -2.98482 D67 0.16041 -0.00100 0.00000 -0.01491 -0.01487 0.14554 D68 -0.00401 0.00012 0.00000 0.00373 0.00372 -0.00029 D69 3.12615 0.00010 0.00000 0.00394 0.00392 3.13007 D70 0.56978 -0.00190 0.00000 0.00530 0.00525 0.57503 D71 2.80440 -0.00217 0.00000 0.00397 0.00397 2.80837 D72 -1.41363 -0.00229 0.00000 0.00409 0.00409 -1.40954 D73 -1.43461 -0.00228 0.00000 0.00408 0.00405 -1.43056 D74 0.80001 -0.00255 0.00000 0.00276 0.00277 0.80278 D75 2.86516 -0.00267 0.00000 0.00288 0.00289 2.86805 D76 2.75989 -0.00223 0.00000 0.00259 0.00253 2.76242 D77 -1.28868 -0.00250 0.00000 0.00126 0.00125 -1.28742 D78 0.77648 -0.00262 0.00000 0.00139 0.00137 0.77785 D79 0.02002 -0.00012 0.00000 -0.00186 -0.00185 0.01817 D80 -3.11143 -0.00010 0.00000 -0.00205 -0.00203 -3.11346 D81 -0.02707 0.00008 0.00000 -0.00040 -0.00041 -0.02749 D82 3.10304 0.00018 0.00000 0.00025 0.00023 3.10327 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.127133 0.001800 NO RMS Displacement 0.022934 0.001200 NO Predicted change in Energy=-1.990380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028860 -0.182769 0.140137 2 6 0 0.050103 0.059322 1.682633 3 6 0 2.490273 0.064813 0.697212 4 6 0 1.410757 0.068651 -0.442862 5 1 0 -0.354738 -1.193459 -0.066628 6 1 0 -0.739081 0.503568 -0.304562 7 1 0 1.657132 -0.699871 -1.163470 8 1 0 1.454056 1.024597 -0.950802 9 6 0 0.957694 -1.049187 2.114144 10 6 0 2.153985 -1.102227 1.562787 11 1 0 3.487539 0.050432 0.285334 12 1 0 -0.903814 0.024781 2.185546 13 6 0 2.256410 1.284954 1.652019 14 1 0 2.656694 1.004800 2.617960 15 1 0 2.758335 2.188985 1.332578 16 6 0 0.734741 1.467647 1.772018 17 1 0 0.444225 2.047754 2.636906 18 1 0 0.394644 2.007301 0.895807 19 6 0 2.768990 -2.422938 1.843554 20 6 0 0.674447 -2.341511 2.786295 21 8 0 1.822275 -3.117890 2.601804 22 8 0 3.815858 -2.891686 1.533130 23 8 0 -0.283781 -2.736312 3.368017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563374 0.000000 3 C 2.591845 2.631637 0.000000 4 C 1.573403 2.523726 1.570076 0.000000 5 H 1.081870 2.189354 3.203246 2.202600 0.000000 6 H 1.083157 2.183829 3.409513 2.197745 1.756199 7 H 2.193024 3.355476 2.177384 1.081944 2.343995 8 H 2.201572 3.136530 2.170456 1.083379 2.995542 9 C 2.370796 1.496234 2.365902 2.827208 2.549325 10 C 2.762997 2.406217 1.491406 2.438436 2.992826 11 H 3.527113 3.710592 1.079069 2.200824 4.053916 12 H 2.234350 1.078921 3.706287 3.502526 2.618756 13 C 3.108449 2.524064 1.566873 2.565745 3.989282 14 H 3.842151 2.926274 2.144888 3.434729 4.594352 15 H 3.849102 3.463022 2.233306 3.076356 4.805198 16 C 2.443357 1.568470 2.490993 2.705527 3.413072 17 H 3.381257 2.240498 3.446850 3.786291 4.295684 18 H 2.355165 2.128950 2.864326 2.565713 3.425306 19 C 3.968369 3.685086 2.753305 3.644244 3.862394 20 C 3.486684 2.715120 3.667681 4.096155 3.242903 21 O 4.254579 3.752353 3.768725 4.426442 3.945042 22 O 4.905153 4.786619 3.346165 4.295656 4.778815 23 O 4.123685 3.281398 4.761814 5.026139 3.765929 6 7 8 9 10 6 H 0.000000 7 H 2.815640 0.000000 8 H 2.344984 1.749359 0.000000 9 C 3.337698 3.369568 3.733744 0.000000 10 C 3.799395 2.800219 3.366216 1.318302 0.000000 11 H 4.291576 2.452014 2.571396 3.309657 2.176896 12 H 2.541065 4.277788 4.049180 2.150283 3.317847 13 C 3.662204 3.496518 2.736098 2.710800 2.391043 14 H 4.508176 4.266642 3.766004 2.712802 2.409495 15 H 4.213404 3.973461 2.875894 3.786676 3.354148 16 C 2.722825 3.763778 2.850869 2.549747 2.943176 17 H 3.526606 4.843908 3.865004 3.182448 3.741576 18 H 2.233255 3.628123 2.344787 3.338187 3.634462 19 C 5.048307 3.639695 4.628495 2.289368 1.483691 20 C 4.432374 4.388769 5.089633 1.483953 2.285132 21 O 5.303062 4.477876 5.469625 2.294525 2.291830 22 O 5.970958 4.090941 5.204354 3.449853 2.442307 23 O 4.918532 5.333724 5.984706 2.441280 3.445547 11 12 13 14 15 11 H 0.000000 12 H 4.784918 0.000000 13 C 2.215299 3.443791 0.000000 14 H 2.653727 3.718149 1.082476 0.000000 15 H 2.490355 4.338509 1.082240 1.750666 0.000000 16 C 3.434622 2.222099 1.537288 2.150291 2.192799 17 H 4.333699 2.472519 2.199063 2.446044 2.660135 18 H 3.710527 2.698111 2.135372 3.014579 2.410562 19 C 3.010303 4.426937 3.748051 3.515921 4.640155 20 C 4.459785 2.907085 4.115876 3.892998 5.194350 21 O 4.263497 4.181054 4.524997 4.206315 5.536250 22 O 3.212608 5.586298 4.459858 4.207508 5.193438 23 O 5.611750 3.066972 5.056461 4.817146 6.136451 16 17 18 19 20 16 C 0.000000 17 H 1.081182 0.000000 18 H 1.083807 1.742275 0.000000 19 C 4.390892 5.101080 5.114955 0.000000 20 C 3.942344 4.397836 4.750200 2.298369 0.000000 21 O 4.785230 5.346413 5.587141 1.397917 1.397967 22 O 5.343607 6.081472 6.009240 1.188285 3.426599 23 O 4.610626 4.894058 5.392027 3.426602 1.188474 21 22 23 21 O 0.000000 22 O 2.273237 0.000000 23 O 2.273357 4.494217 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 -1.517584 0.770995 1.388915 2 6 0 -1.106615 1.295245 -0.025442 3 6 0 -1.071861 -1.336017 -0.053130 4 6 0 -1.721056 -0.784323 1.265702 5 1 0 -0.748290 1.000410 2.114172 6 1 0 -2.438303 1.246179 1.704676 7 1 0 -1.273065 -1.284086 2.114316 8 1 0 -2.776041 -1.030529 1.255812 9 6 0 0.223716 0.637043 -0.214396 10 6 0 0.263698 -0.678927 -0.146960 11 1 0 -1.046345 -2.414779 -0.049594 12 1 0 -1.044142 2.369892 -0.098264 13 6 0 -1.830672 -0.761031 -1.297594 14 1 0 -1.122624 -0.751943 -2.116337 15 1 0 -2.682528 -1.356092 -1.600064 16 6 0 -2.216922 0.685936 -0.950676 17 1 0 -2.445683 1.284191 -1.821718 18 1 0 -3.112047 0.653817 -0.340465 19 6 0 1.673038 -1.124116 -0.016942 20 6 0 1.604316 1.171289 -0.111242 21 8 0 2.432829 0.049293 -0.016370 22 8 0 2.156644 -2.204902 0.083307 23 8 0 2.021616 2.283906 -0.090931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2890836 0.8015537 0.6125548 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3545173688 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699497734 A.U. after 12 cycles Convg = 0.9502D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002849671 0.000716746 -0.001881486 2 6 0.000691140 0.000586190 0.000702125 3 6 0.002205235 0.001127766 0.002153239 4 6 -0.000795480 -0.000413708 -0.000518032 5 1 -0.000177448 0.000276244 -0.000555534 6 1 0.000190753 -0.000131570 -0.000087874 7 1 0.000025622 0.000222362 -0.000273013 8 1 -0.000546316 -0.000645650 -0.000387115 9 6 -0.001687448 -0.002439062 -0.002854564 10 6 -0.004599082 -0.001967020 -0.004467212 11 1 0.000545317 -0.002070454 0.001290146 12 1 -0.001684018 0.000194339 -0.003180540 13 6 0.001041106 -0.002744067 0.001916595 14 1 0.002562497 0.004578647 0.000271244 15 1 -0.002396481 -0.000460159 -0.005106241 16 6 -0.001246433 0.000248527 -0.001294312 17 1 0.002262997 -0.004647147 0.003910210 18 1 -0.001840345 0.004378632 0.004238150 19 6 0.002024392 0.001627411 0.002936002 20 6 0.000671664 0.001698270 0.003516228 21 8 0.000242551 0.000233359 0.000447278 22 8 -0.000191490 -0.000184658 -0.000375436 23 8 -0.000148404 -0.000184995 -0.000399858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106241 RMS 0.002076456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002684618 RMS 0.000993626 Search for a saddle point. Step number 134 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 61 62 63 65 66 67 68 69 71 72 73 75 76 77 79 80 81 83 84 85 86 87 89 90 91 93 94 95 96 97 99 100101103104105 106107109110111 113114115117118 119120121123124 125127128129130 131132133134 Eigenvalues --- 0.00496 0.00569 0.00674 0.01512 0.01524 Eigenvalues --- 0.02004 0.02243 0.02572 0.03160 0.03318 Eigenvalues --- 0.04553 0.04683 0.04760 0.04914 0.04945 Eigenvalues --- 0.05005 0.05272 0.05833 0.05905 0.06957 Eigenvalues --- 0.07772 0.07784 0.08281 0.08303 0.09023 Eigenvalues --- 0.09267 0.09416 0.09888 0.10986 0.11345 Eigenvalues --- 0.11692 0.13059 0.14425 0.15186 0.21425 Eigenvalues --- 0.22110 0.23100 0.23452 0.24079 0.25049 Eigenvalues --- 0.25592 0.26291 0.27444 0.27720 0.28746 Eigenvalues --- 0.29906 0.33768 0.35185 0.36230 0.36817 Eigenvalues --- 0.36990 0.37129 0.37391 0.37650 0.37805 Eigenvalues --- 0.37845 0.38054 0.38091 0.38309 0.38527 Eigenvalues --- 0.59497 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00630 -0.01143 0.00025 0.00061 -0.00020 R6 R7 R8 R9 R10 1 -0.00043 -0.00254 -0.00139 -0.00244 -0.00042 R11 R12 R13 R14 R15 1 0.00491 -0.00153 0.00045 -0.00058 -0.00025 R16 R17 R18 R19 R20 1 -0.00092 -0.00060 0.00023 0.00814 -0.00004 R21 R22 R23 R24 R25 1 0.00001 0.00088 0.00002 -0.00004 0.00002 A1 A2 A3 A4 A5 1 -0.00914 -0.02784 0.03426 -0.00991 0.00976 A6 A7 A8 A9 A10 1 0.00319 -0.02153 0.00213 0.02069 0.00980 A11 A12 A13 A14 A15 1 -0.00653 -0.00532 0.04158 0.00886 -0.05231 A16 A17 A18 A19 A20 1 -0.00787 -0.00248 0.01023 -0.01352 0.02093 A21 A22 A23 A24 A25 1 -0.01810 0.04734 -0.03728 0.00125 -0.01074 A26 A27 A28 A29 A30 1 0.01180 -0.00009 0.00998 -0.00324 0.00069 A31 A32 A33 A34 A35 1 0.00796 -0.00283 -0.00721 0.00437 0.00105 A36 A37 A38 A39 A40 1 -0.00265 0.00297 -0.00488 0.00071 -0.00416 A41 A42 A43 A44 A45 1 0.00866 -0.00218 -0.00063 0.00075 -0.00012 A46 A47 A48 A49 D1 1 -0.00032 0.00042 -0.00007 0.00019 -0.10795 D2 D3 D4 D5 D6 1 -0.10693 -0.11553 -0.14171 -0.14069 -0.14929 D7 D8 D9 D10 D11 1 -0.13354 -0.13252 -0.14112 0.16848 0.23295 D12 D13 D14 D15 D16 1 0.23640 0.21376 0.27824 0.28168 0.20982 D17 D18 D19 D20 D21 1 0.27429 0.27774 -0.01628 -0.01965 -0.02205 D22 D23 D24 D25 D26 1 -0.02542 -0.02655 -0.02993 0.02348 0.03036 D27 D28 D29 D30 D31 1 0.03520 0.00697 0.01386 0.01869 0.01032 D32 D33 D34 D35 D36 1 0.01721 0.02205 -0.14197 -0.19072 -0.19744 D37 D38 D39 D40 D41 1 -0.11869 -0.16744 -0.17417 -0.13687 -0.18562 D42 D43 D44 D45 D46 1 -0.19234 0.02683 0.09428 -0.00967 0.05778 D47 D48 D49 D50 D51 1 -0.01619 0.05126 0.02971 0.03876 0.02814 D52 D53 D54 D55 D56 1 0.00426 0.01330 0.00268 0.00977 0.01882 D57 D58 D59 D60 D61 1 0.00820 0.03084 -0.01859 0.03625 -0.01318 D62 D63 D64 D65 D66 1 0.01043 0.00770 0.00906 0.00633 -0.05326 D67 D68 D69 D70 D71 1 -0.05255 0.01242 0.01313 0.00482 -0.00245 D72 D73 D74 D75 D76 1 -0.00193 -0.00123 -0.00849 -0.00798 -0.00573 D77 D78 D79 D80 D81 1 -0.01300 -0.01248 -0.00645 -0.00709 -0.00094 D82 1 0.00149 RFO step: Lambda0=5.061634245D-03 Lambda=-9.06458579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.02292613 RMS(Int)= 0.00048115 Iteration 2 RMS(Cart)= 0.00054427 RMS(Int)= 0.00007544 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95435 0.00210 0.00000 -0.00192 -0.00189 2.95246 R2 2.97330 -0.00100 0.00000 0.00283 0.00287 2.97617 R3 2.04444 -0.00010 0.00000 -0.00007 -0.00007 2.04436 R4 2.04687 -0.00017 0.00000 -0.00020 -0.00020 2.04667 R5 2.82747 0.00015 0.00000 -0.00025 -0.00025 2.82722 R6 2.03887 0.00000 0.00000 0.00015 0.00015 2.03902 R7 2.96398 0.00039 0.00000 0.00047 0.00044 2.96442 R8 2.96701 0.00149 0.00000 0.00011 0.00011 2.96713 R9 2.81835 0.00006 0.00000 0.00075 0.00074 2.81908 R10 2.03915 0.00004 0.00000 0.00015 0.00015 2.03929 R11 2.96096 0.00057 0.00000 -0.00187 -0.00186 2.95910 R12 2.04458 0.00003 0.00000 0.00046 0.00046 2.04503 R13 2.04729 -0.00041 0.00000 -0.00014 -0.00014 2.04715 R14 2.49123 0.00016 0.00000 0.00009 0.00006 2.49129 R15 2.80426 -0.00002 0.00000 0.00005 0.00005 2.80431 R16 2.80377 -0.00007 0.00000 0.00027 0.00028 2.80405 R17 2.04558 0.00000 0.00000 0.00019 0.00019 2.04577 R18 2.04514 0.00001 0.00000 -0.00003 -0.00003 2.04511 R19 2.90505 0.00073 0.00000 -0.00167 -0.00169 2.90336 R20 2.04314 0.00003 0.00000 0.00003 0.00003 2.04317 R21 2.04810 -0.00067 0.00000 0.00000 0.00000 2.04810 R22 2.64168 -0.00002 0.00000 -0.00024 -0.00024 2.64144 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24553 R24 2.64177 0.00003 0.00000 0.00005 0.00005 2.64183 R25 2.24589 -0.00001 0.00000 -0.00001 -0.00001 2.24588 A1 1.86986 0.00032 0.00000 0.00342 0.00299 1.87285 A2 1.92671 -0.00010 0.00000 0.00803 0.00812 1.93482 A3 1.91779 0.00028 0.00000 -0.01040 -0.01026 1.90752 A4 1.93272 -0.00038 0.00000 0.00279 0.00286 1.93558 A5 1.92470 -0.00003 0.00000 -0.00285 -0.00274 1.92196 A6 1.89229 -0.00009 0.00000 -0.00109 -0.00112 1.89117 A7 1.77262 0.00031 0.00000 0.00755 0.00747 1.78010 A8 1.99357 -0.00018 0.00000 -0.00135 -0.00123 1.99234 A9 1.78986 0.00097 0.00000 -0.00528 -0.00539 1.78447 A10 1.95860 0.00021 0.00000 -0.00261 -0.00263 1.95597 A11 1.96493 -0.00098 0.00000 0.00077 0.00086 1.96579 A12 1.96938 -0.00024 0.00000 0.00128 0.00126 1.97064 A13 1.84243 0.00022 0.00000 -0.01171 -0.01182 1.83061 A14 1.93725 0.00003 0.00000 -0.00237 -0.00227 1.93498 A15 1.91554 0.00044 0.00000 0.01514 0.01504 1.93058 A16 2.00368 -0.00002 0.00000 0.00185 0.00180 2.00548 A17 1.79469 -0.00077 0.00000 0.00088 0.00102 1.79571 A18 1.96158 0.00009 0.00000 -0.00318 -0.00321 1.95837 A19 1.93869 0.00007 0.00000 0.00396 0.00345 1.94214 A20 1.91945 0.00005 0.00000 -0.00619 -0.00609 1.91336 A21 1.92975 -0.00037 0.00000 0.00531 0.00535 1.93509 A22 1.90214 0.00029 0.00000 -0.01386 -0.01372 1.88842 A23 1.89138 0.00017 0.00000 0.01107 0.01114 1.90252 A24 1.88115 -0.00021 0.00000 -0.00047 -0.00047 1.88068 A25 2.04838 -0.00004 0.00000 0.00292 0.00284 2.05122 A26 2.29167 0.00040 0.00000 -0.00235 -0.00230 2.28937 A27 1.90457 -0.00005 0.00000 0.00012 0.00014 1.90470 A28 1.99969 0.00037 0.00000 -0.00242 -0.00252 1.99717 A29 2.36444 -0.00029 0.00000 0.00081 0.00082 2.36527 A30 1.91008 0.00003 0.00000 -0.00022 -0.00023 1.90985 A31 1.86193 0.00001 0.00000 -0.00186 -0.00185 1.86009 A32 1.98384 -0.00032 0.00000 -0.00012 -0.00006 1.98378 A33 1.86277 0.00054 0.00000 0.00307 0.00294 1.86572 A34 1.88397 0.00010 0.00000 -0.00122 -0.00124 1.88273 A35 1.90406 0.00014 0.00000 0.00003 0.00012 1.90418 A36 1.96366 -0.00043 0.00000 0.00000 -0.00001 1.96365 A37 1.89749 0.00011 0.00000 -0.00012 -0.00014 1.89735 A38 1.99332 -0.00025 0.00000 0.00056 0.00058 1.99391 A39 1.83800 0.00027 0.00000 0.00023 0.00021 1.83822 A40 1.97379 0.00000 0.00000 0.00024 0.00028 1.97408 A41 1.88250 0.00001 0.00000 -0.00194 -0.00198 1.88052 A42 1.87051 -0.00011 0.00000 0.00088 0.00088 1.87138 A43 1.83843 -0.00002 0.00000 0.00016 0.00016 1.83859 A44 2.30082 0.00003 0.00000 -0.00021 -0.00021 2.30061 A45 2.14388 -0.00001 0.00000 0.00004 0.00004 2.14393 A46 1.84123 -0.00002 0.00000 0.00001 0.00000 1.84123 A47 2.29815 0.00003 0.00000 -0.00004 -0.00003 2.29811 A48 2.14374 -0.00002 0.00000 0.00002 0.00003 2.14377 A49 1.93002 0.00006 0.00000 -0.00002 -0.00002 1.93000 D1 -1.14251 0.00070 0.00000 0.03370 0.03370 -1.10882 D2 3.02851 0.00034 0.00000 0.03265 0.03265 3.06116 D3 0.89183 0.00009 0.00000 0.03539 0.03539 0.92722 D4 0.96335 0.00038 0.00000 0.04384 0.04382 1.00717 D5 -1.14881 0.00003 0.00000 0.04279 0.04277 -1.10604 D6 2.99769 -0.00023 0.00000 0.04553 0.04551 3.04320 D7 3.04958 0.00038 0.00000 0.04095 0.04097 3.09055 D8 0.93741 0.00003 0.00000 0.03990 0.03992 0.97733 D9 -1.19927 -0.00023 0.00000 0.04264 0.04266 -1.15660 D10 0.28082 -0.00066 0.00000 -0.05183 -0.05185 0.22897 D11 2.38806 -0.00021 0.00000 -0.07075 -0.07079 2.31726 D12 -1.81973 -0.00067 0.00000 -0.07192 -0.07191 -1.89164 D13 -1.82122 -0.00052 0.00000 -0.06534 -0.06532 -1.88654 D14 0.28601 -0.00008 0.00000 -0.08426 -0.08426 0.20175 D15 2.36141 -0.00053 0.00000 -0.08543 -0.08538 2.27603 D16 2.36749 -0.00014 0.00000 -0.06393 -0.06397 2.30352 D17 -1.80846 0.00030 0.00000 -0.08285 -0.08291 -1.89138 D18 0.26693 -0.00016 0.00000 -0.08402 -0.08403 0.18290 D19 1.00671 -0.00035 0.00000 0.00421 0.00406 1.01077 D20 -1.80401 -0.00163 0.00000 0.00114 0.00104 -1.80297 D21 -3.14003 -0.00027 0.00000 0.00592 0.00586 -3.13417 D22 0.33243 -0.00156 0.00000 0.00286 0.00285 0.33528 D23 -0.89545 -0.00126 0.00000 0.00610 0.00608 -0.88937 D24 2.57701 -0.00255 0.00000 0.00304 0.00307 2.58008 D25 -1.44590 0.00196 0.00000 -0.00320 -0.00306 -1.44896 D26 2.61503 0.00206 0.00000 -0.00385 -0.00377 2.61126 D27 0.56770 0.00216 0.00000 -0.00538 -0.00530 0.56240 D28 0.44537 0.00245 0.00000 0.00303 0.00305 0.44842 D29 -1.77689 0.00255 0.00000 0.00238 0.00234 -1.77455 D30 2.45897 0.00265 0.00000 0.00086 0.00081 2.45978 D31 2.68432 0.00168 0.00000 0.00118 0.00124 2.68556 D32 0.46206 0.00179 0.00000 0.00053 0.00053 0.46259 D33 -1.58527 0.00188 0.00000 -0.00100 -0.00100 -1.58627 D34 0.77385 -0.00006 0.00000 0.04252 0.04248 0.81634 D35 -1.34356 -0.00036 0.00000 0.05688 0.05685 -1.28671 D36 2.89698 -0.00037 0.00000 0.05889 0.05885 2.95583 D37 2.95520 0.00008 0.00000 0.03559 0.03560 2.99080 D38 0.83778 -0.00023 0.00000 0.04995 0.04997 0.88775 D39 -1.20486 -0.00023 0.00000 0.05196 0.05196 -1.15289 D40 -1.14908 0.00053 0.00000 0.04070 0.04073 -1.10835 D41 3.01670 0.00023 0.00000 0.05505 0.05510 3.07179 D42 0.97405 0.00022 0.00000 0.05706 0.05709 1.03114 D43 -1.05526 0.00046 0.00000 -0.00701 -0.00685 -1.06211 D44 1.92342 0.00147 0.00000 -0.02364 -0.02353 1.89989 D45 3.08854 0.00028 0.00000 0.00334 0.00342 3.09196 D46 -0.21597 0.00128 0.00000 -0.01329 -0.01326 -0.22923 D47 0.95254 0.00071 0.00000 0.00563 0.00567 0.95821 D48 -2.35197 0.00172 0.00000 -0.01100 -0.01101 -2.36298 D49 2.67659 0.00135 0.00000 -0.00386 -0.00395 2.67263 D50 -1.53233 0.00129 0.00000 -0.00668 -0.00675 -1.53908 D51 0.64276 0.00092 0.00000 -0.00448 -0.00462 0.63815 D52 0.72232 0.00130 0.00000 0.00306 0.00306 0.72538 D53 2.79658 0.00124 0.00000 0.00024 0.00027 2.79685 D54 -1.31151 0.00087 0.00000 0.00244 0.00240 -1.30911 D55 -1.44180 0.00177 0.00000 0.00200 0.00199 -1.43981 D56 0.63246 0.00171 0.00000 -0.00082 -0.00081 0.63165 D57 2.80756 0.00134 0.00000 0.00138 0.00132 2.80888 D58 0.12384 -0.00046 0.00000 -0.01005 -0.01003 0.11381 D59 -2.89684 -0.00116 0.00000 0.00213 0.00217 -2.89468 D60 3.00417 0.00064 0.00000 -0.00823 -0.00824 2.99593 D61 -0.01651 -0.00006 0.00000 0.00396 0.00396 -0.01255 D62 2.85849 0.00119 0.00000 0.00038 0.00032 2.85880 D63 -0.27091 0.00107 0.00000 0.00097 0.00092 -0.26999 D64 0.02722 -0.00001 0.00000 -0.00295 -0.00295 0.02427 D65 -3.10218 -0.00013 0.00000 -0.00236 -0.00234 -3.10452 D66 -2.98482 -0.00088 0.00000 0.01269 0.01275 -2.97207 D67 0.14554 -0.00092 0.00000 0.01262 0.01266 0.15821 D68 -0.00029 0.00011 0.00000 -0.00350 -0.00351 -0.00380 D69 3.13007 0.00007 0.00000 -0.00357 -0.00359 3.12648 D70 0.57503 -0.00195 0.00000 -0.00658 -0.00662 0.56841 D71 2.80837 -0.00219 0.00000 -0.00575 -0.00574 2.80263 D72 -1.40954 -0.00232 0.00000 -0.00579 -0.00579 -1.41534 D73 -1.43056 -0.00231 0.00000 -0.00602 -0.00606 -1.43662 D74 0.80278 -0.00256 0.00000 -0.00520 -0.00518 0.79759 D75 2.86805 -0.00268 0.00000 -0.00524 -0.00523 2.86282 D76 2.76242 -0.00225 0.00000 -0.00451 -0.00457 2.75785 D77 -1.28742 -0.00250 0.00000 -0.00368 -0.00369 -1.29112 D78 0.77785 -0.00263 0.00000 -0.00373 -0.00374 0.77410 D79 0.01817 -0.00011 0.00000 0.00155 0.00157 0.01974 D80 -3.11346 -0.00008 0.00000 0.00162 0.00165 -3.11181 D81 -0.02749 0.00008 0.00000 0.00067 0.00065 -0.02683 D82 3.10327 0.00019 0.00000 0.00014 0.00012 3.10338 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.125526 0.001800 NO RMS Displacement 0.022918 0.001200 NO Predicted change in Energy= 5.332384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033278 -0.166567 0.141398 2 6 0 0.050176 0.057904 1.685308 3 6 0 2.490503 0.073337 0.701147 4 6 0 1.414270 0.045324 -0.441773 5 1 0 -0.398747 -1.159475 -0.084266 6 1 0 -0.717409 0.554591 -0.288592 7 1 0 1.657321 -0.766297 -1.115066 8 1 0 1.472456 0.969543 -1.003898 9 6 0 0.961032 -1.049735 2.111684 10 6 0 2.160657 -1.095896 1.566910 11 1 0 3.488191 0.067188 0.289877 12 1 0 -0.902765 0.016005 2.189684 13 6 0 2.250815 1.292332 1.654354 14 1 0 2.656190 1.014477 2.618944 15 1 0 2.747823 2.198664 1.333800 16 6 0 0.729753 1.468586 1.780091 17 1 0 0.439598 2.043688 2.648458 18 1 0 0.386740 2.010984 0.906714 19 6 0 2.775988 -2.418299 1.839662 20 6 0 0.678039 -2.346519 2.775352 21 8 0 1.827915 -3.119706 2.589999 22 8 0 3.824134 -2.883731 1.528570 23 8 0 -0.281518 -2.746645 3.351201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562372 0.000000 3 C 2.596217 2.631351 0.000000 4 C 1.574923 2.526932 1.570136 0.000000 5 H 1.081831 2.194296 3.237973 2.205988 0.000000 6 H 1.083049 2.175353 3.391443 2.197014 1.755368 7 H 2.190092 3.332314 2.167442 1.082186 2.333357 8 H 2.206737 3.175814 2.178711 1.083306 2.979907 9 C 2.377113 1.496102 2.364358 2.815088 2.585196 10 C 2.776524 2.408195 1.491795 2.427815 3.046469 11 H 3.532340 3.710426 1.079148 2.199303 4.093039 12 H 2.232669 1.079003 3.705847 3.506291 2.608953 13 C 3.103949 2.523407 1.565887 2.578484 4.006786 14 H 3.842700 2.928826 2.142696 3.442327 4.622344 15 H 3.840659 3.461749 2.232370 3.093201 4.815487 16 C 2.437469 1.568704 2.492204 2.725970 3.414095 17 H 3.375527 2.241126 3.446812 3.806963 4.293117 18 H 2.346029 2.129320 2.867500 2.595776 3.413333 19 C 3.980750 3.685846 2.754264 3.623349 3.919831 20 C 3.492259 2.713606 3.666478 4.075886 3.278102 21 O 4.263885 3.751804 3.768596 4.402290 3.994023 22 O 4.918013 4.787541 3.347754 4.274232 4.838080 23 O 4.125682 3.278828 4.760167 5.005740 3.786196 6 7 8 9 10 6 H 0.000000 7 H 2.840272 0.000000 8 H 2.340803 1.749192 0.000000 9 C 3.339513 3.313167 3.747785 0.000000 10 C 3.801349 2.748632 3.368785 1.318336 0.000000 11 H 4.273085 2.453700 2.559547 3.309536 2.178515 12 H 2.542888 4.252929 4.092661 2.148401 3.317940 13 C 3.623486 3.501410 2.788609 2.712557 2.391528 14 H 4.477324 4.255788 3.811592 2.718795 2.409566 15 H 4.164488 3.997140 2.932939 3.788115 3.354584 16 C 2.684979 3.773197 2.924251 2.550565 2.944402 17 H 3.490320 4.852110 3.944653 3.182653 3.740158 18 H 2.183800 3.662685 2.431835 3.339126 3.638042 19 C 5.056813 3.565241 4.611128 2.289329 1.483838 20 C 4.444262 4.311780 5.090196 1.483978 2.285289 21 O 5.316523 4.392624 5.455677 2.294571 2.291994 22 O 5.979109 4.020873 5.176051 3.449770 2.442331 23 O 4.933178 5.256274 5.987768 2.441278 3.445705 11 12 13 14 15 11 H 0.000000 12 H 4.784598 0.000000 13 C 2.212210 3.443930 0.000000 14 H 2.648422 3.721206 1.082575 0.000000 15 H 2.486184 4.338586 1.082224 1.749940 0.000000 16 C 3.434186 2.223257 1.536393 2.149663 2.191984 17 H 4.331671 2.474653 2.198474 2.444060 2.660873 18 H 3.711850 2.699773 2.133121 3.012501 2.406728 19 C 3.014418 4.425107 3.752189 3.522156 4.644678 20 C 4.461001 2.902321 4.119648 3.903056 5.198150 21 O 4.266541 4.177267 4.529940 4.216439 5.541600 22 O 3.217941 5.584722 4.464376 4.212961 5.198762 23 O 5.612492 3.060605 5.060171 4.828288 6.140268 16 17 18 19 20 16 C 0.000000 17 H 1.081200 0.000000 18 H 1.083808 1.742852 0.000000 19 C 4.393006 5.101196 5.118344 0.000000 20 C 3.943126 4.398508 4.750210 2.298273 0.000000 21 O 4.786892 5.347101 5.588776 1.397791 1.397995 22 O 5.346131 6.081833 6.013370 1.188282 3.426511 23 O 4.610773 4.895012 5.390465 3.426500 1.188466 21 22 23 21 O 0.000000 22 O 2.273148 0.000000 23 O 2.273392 4.494124 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 -1.531660 0.772904 1.383914 2 6 0 -1.111656 1.291506 -0.028763 3 6 0 -1.068710 -1.339385 -0.052838 4 6 0 -1.688664 -0.790813 1.281349 5 1 0 -0.792004 1.038581 2.127342 6 1 0 -2.475140 1.224428 1.664924 7 1 0 -1.177740 -1.262610 2.110499 8 1 0 -2.732097 -1.077961 1.329762 9 6 0 0.219963 0.636083 -0.217260 10 6 0 0.265537 -0.679993 -0.155000 11 1 0 -1.043428 -2.418233 -0.049858 12 1 0 -1.048882 2.366057 -0.103903 13 6 0 -1.836100 -0.768814 -1.292823 14 1 0 -1.132627 -0.763350 -2.115662 15 1 0 -2.688599 -1.366260 -1.588648 16 6 0 -2.222171 0.678652 -0.951801 17 1 0 -2.451786 1.273497 -1.824973 18 1 0 -3.116855 0.646732 -0.340930 19 6 0 1.676551 -1.119158 -0.021025 20 6 0 1.598217 1.175984 -0.111836 21 8 0 2.431324 0.057329 -0.017308 22 8 0 2.164340 -2.197988 0.079984 23 8 0 2.010751 2.290324 -0.089183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872954 0.8021038 0.6129126 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2692065459 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699441488 A.U. after 12 cycles Convg = 0.8643D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002805469 0.001047469 -0.001926570 2 6 0.000649434 0.000717756 0.000719527 3 6 0.002286653 0.000897545 0.002311602 4 6 -0.000735417 -0.000780417 -0.000599779 5 1 0.000382896 -0.000037203 -0.000005517 6 1 -0.000177362 -0.000710731 -0.000495456 7 1 0.000023896 0.000786878 -0.000981554 8 1 -0.000651550 -0.000141650 0.000457622 9 6 -0.001781558 -0.002506551 -0.002798213 10 6 -0.005038727 -0.001991344 -0.004683906 11 1 0.000550309 -0.002435981 0.001274529 12 1 -0.001730754 0.000499332 -0.003230309 13 6 0.001251669 -0.002545709 0.001735526 14 1 0.002533746 0.004552776 0.000250089 15 1 -0.002429133 -0.000454178 -0.005085966 16 6 -0.001072502 0.000168021 -0.001295767 17 1 0.002291035 -0.004619851 0.003858182 18 1 -0.001869803 0.004317006 0.004211518 19 6 0.002144659 0.001693632 0.003080986 20 6 0.000669472 0.001682037 0.003538255 21 8 0.000245964 0.000235949 0.000466395 22 8 -0.000199494 -0.000190319 -0.000396122 23 8 -0.000148899 -0.000184467 -0.000405071 ------------------------------------------------------------------- Cartesian Forces: Max 0.005085966 RMS 0.002113799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002650663 RMS 0.000988714 Search for a saddle point. Step number 135 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100 101102103104105 106107108109110 111112113114115 116117118119120 121122123124125 126127128129130 131132133134135 Eigenvalues --- 0.00495 0.00544 0.00666 0.01512 0.01524 Eigenvalues --- 0.02002 0.02243 0.02573 0.03160 0.03317 Eigenvalues --- 0.04552 0.04683 0.04759 0.04917 0.04944 Eigenvalues --- 0.05005 0.05270 0.05833 0.05904 0.06957 Eigenvalues --- 0.07774 0.07785 0.08282 0.08303 0.09025 Eigenvalues --- 0.09270 0.09415 0.09889 0.10976 0.11348 Eigenvalues --- 0.11693 0.13061 0.14406 0.15168 0.21406 Eigenvalues --- 0.22115 0.23100 0.23475 0.24098 0.25140 Eigenvalues --- 0.25594 0.26309 0.27473 0.27729 0.28816 Eigenvalues --- 0.29908 0.33773 0.35190 0.36221 0.36816 Eigenvalues --- 0.36990 0.37129 0.37391 0.37650 0.37806 Eigenvalues --- 0.37845 0.38054 0.38091 0.38309 0.38527 Eigenvalues --- 0.59532 1.04187 1.059121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00586 -0.01179 0.00025 0.00062 -0.00058 R6 R7 R8 R9 R10 1 -0.00038 -0.00301 -0.00207 -0.00258 -0.00038 R11 R12 R13 R14 R15 1 0.00453 -0.00154 0.00047 -0.00062 -0.00022 R16 R17 R18 R19 R20 1 -0.00096 -0.00056 0.00027 0.00903 -0.00003 R21 R22 R23 R24 R25 1 0.00004 0.00087 0.00002 -0.00001 0.00001 A1 A2 A3 A4 A5 1 -0.00556 -0.02882 0.03314 -0.01049 0.00915 A6 A7 A8 A9 A10 1 0.00336 -0.01975 0.00052 0.02203 0.01006 A11 A12 A13 A14 A15 1 -0.00807 -0.00540 0.04318 0.00848 -0.05249 A16 A17 A18 A19 A20 1 -0.00814 -0.00273 0.01002 -0.01055 0.02032 A21 A22 A23 A24 A25 1 -0.01827 0.04679 -0.03797 0.00147 -0.01059 A26 A27 A28 A29 A30 1 0.01304 -0.00011 0.01124 -0.00322 0.00081 A31 A32 A33 A34 A35 1 0.00834 -0.00424 -0.00540 0.00459 0.00091 A36 A37 A38 A39 A40 1 -0.00341 0.00390 -0.00589 0.00103 -0.00539 A41 A42 A43 A44 A45 1 0.00942 -0.00173 -0.00070 0.00081 -0.00010 A46 A47 A48 A49 D1 1 -0.00034 0.00048 -0.00010 0.00026 -0.10600 D2 D3 D4 D5 D6 1 -0.10560 -0.11398 -0.13953 -0.13913 -0.14752 D7 D8 D9 D10 D11 1 -0.13212 -0.13172 -0.14011 0.16659 0.23143 D12 D13 D14 D15 D16 1 0.23480 0.21167 0.27651 0.27988 0.20826 D17 D18 D19 D20 D21 1 0.27309 0.27647 -0.01613 -0.02528 -0.02254 D22 D23 D24 D25 D26 1 -0.03169 -0.02823 -0.03738 0.02660 0.03513 D27 D28 D29 D30 D31 1 0.03978 0.01231 0.02085 0.02549 0.01462 D32 D33 D34 D35 D36 1 0.02316 0.02780 -0.14117 -0.19002 -0.19701 D37 D38 D39 D40 D41 1 -0.11821 -0.16707 -0.17406 -0.13742 -0.18627 D42 D43 D44 D45 D46 1 -0.19326 0.02652 0.09918 -0.01004 0.06261 D47 D48 D49 D50 D51 1 -0.01597 0.05668 0.03659 0.04534 0.03408 D52 D53 D54 D55 D56 1 0.00947 0.01822 0.00697 0.01557 0.02432 D57 D58 D59 D60 D61 1 0.01307 0.02986 -0.02325 0.04003 -0.01308 D62 D63 D64 D65 D66 1 0.01543 0.01234 0.00864 0.00555 -0.05823 D67 D68 D69 D70 D71 1 -0.05726 0.01267 0.01365 -0.00078 -0.00958 D72 D73 D74 D75 D76 1 -0.00873 -0.00816 -0.01695 -0.01611 -0.01237 D77 D78 D79 D80 D81 1 -0.02116 -0.02032 -0.00699 -0.00786 -0.00035 D82 1 0.00240 RFO step: Lambda0=6.084658121D-03 Lambda=-8.88937035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.02332044 RMS(Int)= 0.00046683 Iteration 2 RMS(Cart)= 0.00052930 RMS(Int)= 0.00007577 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95246 0.00203 0.00000 -0.00171 -0.00169 2.95077 R2 2.97617 -0.00098 0.00000 0.00186 0.00189 2.97806 R3 2.04436 -0.00009 0.00000 -0.00007 -0.00007 2.04430 R4 2.04667 -0.00016 0.00000 -0.00024 -0.00024 2.04643 R5 2.82722 0.00014 0.00000 -0.00073 -0.00073 2.82649 R6 2.03902 0.00000 0.00000 0.00019 0.00019 2.03921 R7 2.96442 0.00038 0.00000 -0.00002 -0.00005 2.96437 R8 2.96713 0.00143 0.00000 -0.00037 -0.00036 2.96676 R9 2.81908 0.00005 0.00000 0.00069 0.00068 2.81977 R10 2.03929 0.00004 0.00000 0.00018 0.00018 2.03947 R11 2.95910 0.00054 0.00000 -0.00240 -0.00240 2.95669 R12 2.04503 0.00003 0.00000 0.00044 0.00044 2.04548 R13 2.04715 -0.00039 0.00000 -0.00016 -0.00016 2.04699 R14 2.49129 0.00015 0.00000 -0.00014 -0.00016 2.49113 R15 2.80431 -0.00002 0.00000 0.00003 0.00002 2.80433 R16 2.80405 -0.00007 0.00000 0.00025 0.00025 2.80430 R17 2.04577 0.00000 0.00000 0.00019 0.00019 2.04596 R18 2.04511 0.00001 0.00000 0.00003 0.00003 2.04514 R19 2.90336 0.00072 0.00000 -0.00038 -0.00041 2.90296 R20 2.04317 0.00003 0.00000 0.00007 0.00007 2.04324 R21 2.04810 -0.00064 0.00000 -0.00003 -0.00003 2.04808 R22 2.64144 -0.00002 0.00000 -0.00020 -0.00019 2.64125 R23 2.24553 0.00000 0.00000 0.00000 0.00000 2.24552 R24 2.64183 0.00003 0.00000 0.00012 0.00012 2.64195 R25 2.24588 -0.00001 0.00000 -0.00003 -0.00003 2.24585 A1 1.87285 0.00030 0.00000 0.00362 0.00317 1.87602 A2 1.93482 -0.00013 0.00000 0.00735 0.00744 1.94227 A3 1.90752 0.00031 0.00000 -0.00995 -0.00981 1.89772 A4 1.93558 -0.00039 0.00000 0.00244 0.00252 1.93810 A5 1.92196 0.00000 0.00000 -0.00232 -0.00220 1.91976 A6 1.89117 -0.00009 0.00000 -0.00136 -0.00141 1.88976 A7 1.78010 0.00026 0.00000 0.00889 0.00880 1.78890 A8 1.99234 -0.00017 0.00000 -0.00217 -0.00205 1.99029 A9 1.78447 0.00098 0.00000 -0.00382 -0.00393 1.78054 A10 1.95597 0.00022 0.00000 -0.00208 -0.00208 1.95389 A11 1.96579 -0.00095 0.00000 -0.00087 -0.00079 1.96500 A12 1.97064 -0.00025 0.00000 0.00059 0.00058 1.97122 A13 1.83061 0.00030 0.00000 -0.01036 -0.01046 1.82015 A14 1.93498 0.00004 0.00000 -0.00166 -0.00156 1.93342 A15 1.93058 0.00033 0.00000 0.01367 0.01359 1.94417 A16 2.00548 -0.00004 0.00000 0.00088 0.00086 2.00634 A17 1.79571 -0.00075 0.00000 0.00128 0.00138 1.79709 A18 1.95837 0.00011 0.00000 -0.00330 -0.00332 1.95505 A19 1.94214 0.00004 0.00000 0.00261 0.00211 1.94425 A20 1.91336 0.00009 0.00000 -0.00565 -0.00557 1.90779 A21 1.93509 -0.00039 0.00000 0.00510 0.00516 1.94025 A22 1.88842 0.00035 0.00000 -0.01262 -0.01249 1.87593 A23 1.90252 0.00012 0.00000 0.01077 0.01086 1.91338 A24 1.88068 -0.00020 0.00000 -0.00069 -0.00070 1.87998 A25 2.05122 -0.00006 0.00000 0.00221 0.00212 2.05334 A26 2.28937 0.00041 0.00000 -0.00031 -0.00026 2.28911 A27 1.90470 -0.00004 0.00000 0.00025 0.00026 1.90496 A28 1.99717 0.00038 0.00000 -0.00163 -0.00172 1.99545 A29 2.36527 -0.00028 0.00000 0.00053 0.00057 2.36584 A30 1.90985 0.00003 0.00000 -0.00021 -0.00021 1.90964 A31 1.86009 0.00003 0.00000 -0.00105 -0.00104 1.85905 A32 1.98378 -0.00032 0.00000 -0.00154 -0.00147 1.98231 A33 1.86572 0.00051 0.00000 0.00443 0.00428 1.87000 A34 1.88273 0.00010 0.00000 -0.00110 -0.00113 1.88160 A35 1.90418 0.00014 0.00000 0.00068 0.00076 1.90494 A36 1.96365 -0.00042 0.00000 -0.00135 -0.00135 1.96231 A37 1.89735 0.00010 0.00000 0.00079 0.00075 1.89809 A38 1.99391 -0.00025 0.00000 -0.00075 -0.00072 1.99319 A39 1.83822 0.00026 0.00000 0.00089 0.00089 1.83911 A40 1.97408 -0.00001 0.00000 -0.00117 -0.00111 1.97296 A41 1.88052 0.00003 0.00000 -0.00082 -0.00085 1.87967 A42 1.87138 -0.00011 0.00000 0.00118 0.00117 1.87255 A43 1.83859 -0.00003 0.00000 0.00010 0.00009 1.83869 A44 2.30061 0.00003 0.00000 -0.00017 -0.00016 2.30045 A45 2.14393 0.00000 0.00000 0.00007 0.00007 2.14399 A46 1.84123 -0.00002 0.00000 -0.00012 -0.00013 1.84110 A47 2.29811 0.00003 0.00000 0.00009 0.00010 2.29821 A48 2.14377 -0.00002 0.00000 0.00002 0.00003 2.14380 A49 1.93000 0.00006 0.00000 0.00003 0.00003 1.93003 D1 -1.10882 0.00053 0.00000 0.03503 0.03503 -1.07378 D2 3.06116 0.00018 0.00000 0.03288 0.03288 3.09404 D3 0.92722 -0.00007 0.00000 0.03587 0.03588 0.96309 D4 1.00717 0.00017 0.00000 0.04469 0.04467 1.05184 D5 -1.10604 -0.00018 0.00000 0.04254 0.04252 -1.06352 D6 3.04320 -0.00043 0.00000 0.04554 0.04551 3.08872 D7 3.09055 0.00018 0.00000 0.04123 0.04126 3.13181 D8 0.97733 -0.00017 0.00000 0.03908 0.03911 1.01644 D9 -1.15660 -0.00042 0.00000 0.04207 0.04210 -1.11450 D10 0.22897 -0.00038 0.00000 -0.05272 -0.05274 0.17623 D11 2.31726 0.00014 0.00000 -0.07047 -0.07052 2.24675 D12 -1.89164 -0.00029 0.00000 -0.07175 -0.07173 -1.96337 D13 -1.88654 -0.00019 0.00000 -0.06547 -0.06545 -1.95199 D14 0.20175 0.00034 0.00000 -0.08323 -0.08323 0.11853 D15 2.27603 -0.00009 0.00000 -0.08450 -0.08444 2.19159 D16 2.30352 0.00017 0.00000 -0.06383 -0.06388 2.23964 D17 -1.89138 0.00069 0.00000 -0.08159 -0.08165 -1.97303 D18 0.18290 0.00026 0.00000 -0.08286 -0.08287 0.10004 D19 1.01077 -0.00036 0.00000 0.00271 0.00257 1.01334 D20 -1.80297 -0.00163 0.00000 -0.00650 -0.00660 -1.80957 D21 -3.13417 -0.00030 0.00000 0.00454 0.00449 -3.12968 D22 0.33528 -0.00157 0.00000 -0.00467 -0.00468 0.33060 D23 -0.88937 -0.00126 0.00000 0.00284 0.00283 -0.88653 D24 2.58008 -0.00254 0.00000 -0.00637 -0.00633 2.57375 D25 -1.44896 0.00195 0.00000 0.00345 0.00359 -1.44537 D26 2.61126 0.00207 0.00000 0.00494 0.00502 2.61628 D27 0.56240 0.00217 0.00000 0.00332 0.00340 0.56580 D28 0.44842 0.00240 0.00000 0.01134 0.01136 0.45977 D29 -1.77455 0.00252 0.00000 0.01283 0.01279 -1.76176 D30 2.45978 0.00262 0.00000 0.01122 0.01117 2.47095 D31 2.68556 0.00167 0.00000 0.00822 0.00829 2.69384 D32 0.46259 0.00179 0.00000 0.00971 0.00972 0.47231 D33 -1.58627 0.00189 0.00000 0.00810 0.00810 -1.57817 D34 0.81634 -0.00027 0.00000 0.04136 0.04131 0.85765 D35 -1.28671 -0.00063 0.00000 0.05489 0.05486 -1.23185 D36 2.95583 -0.00065 0.00000 0.05684 0.05679 3.01262 D37 2.99080 -0.00010 0.00000 0.03477 0.03477 3.02556 D38 0.88775 -0.00047 0.00000 0.04830 0.04832 0.93607 D39 -1.15289 -0.00048 0.00000 0.05025 0.05025 -1.10265 D40 -1.10835 0.00031 0.00000 0.03929 0.03931 -1.06904 D41 3.07179 -0.00006 0.00000 0.05282 0.05286 3.12465 D42 1.03114 -0.00007 0.00000 0.05477 0.05479 1.08594 D43 -1.06211 0.00050 0.00000 -0.00489 -0.00474 -1.06684 D44 1.89989 0.00159 0.00000 -0.01572 -0.01561 1.88428 D45 3.09196 0.00026 0.00000 0.00405 0.00411 3.09607 D46 -0.22923 0.00135 0.00000 -0.00678 -0.00676 -0.23599 D47 0.95821 0.00067 0.00000 0.00675 0.00678 0.96499 D48 -2.36298 0.00176 0.00000 -0.00408 -0.00409 -2.36707 D49 2.67263 0.00138 0.00000 0.00418 0.00408 2.67672 D50 -1.53908 0.00134 0.00000 0.00123 0.00116 -1.53792 D51 0.63815 0.00096 0.00000 0.00176 0.00163 0.63978 D52 0.72538 0.00129 0.00000 0.00994 0.00995 0.73533 D53 2.79685 0.00124 0.00000 0.00700 0.00703 2.80387 D54 -1.30911 0.00086 0.00000 0.00753 0.00750 -1.30161 D55 -1.43981 0.00176 0.00000 0.00987 0.00985 -1.42996 D56 0.63165 0.00171 0.00000 0.00692 0.00693 0.63858 D57 2.80888 0.00134 0.00000 0.00745 0.00740 2.81628 D58 0.11381 -0.00040 0.00000 -0.01114 -0.01113 0.10268 D59 -2.89468 -0.00117 0.00000 -0.00323 -0.00320 -2.89788 D60 2.99593 0.00069 0.00000 -0.00404 -0.00405 2.99188 D61 -0.01255 -0.00008 0.00000 0.00386 0.00387 -0.00868 D62 2.85880 0.00118 0.00000 0.00571 0.00565 2.86445 D63 -0.26999 0.00107 0.00000 0.00599 0.00594 -0.26404 D64 0.02427 0.00000 0.00000 -0.00321 -0.00321 0.02106 D65 -3.10452 -0.00012 0.00000 -0.00294 -0.00292 -3.10744 D66 -2.97207 -0.00096 0.00000 0.00748 0.00752 -2.96455 D67 0.15821 -0.00099 0.00000 0.00764 0.00768 0.16588 D68 -0.00380 0.00012 0.00000 -0.00309 -0.00310 -0.00690 D69 3.12648 0.00009 0.00000 -0.00292 -0.00294 3.12353 D70 0.56841 -0.00190 0.00000 -0.01483 -0.01487 0.55354 D71 2.80263 -0.00216 0.00000 -0.01607 -0.01607 2.78655 D72 -1.41534 -0.00228 0.00000 -0.01585 -0.01584 -1.43118 D73 -1.43662 -0.00227 0.00000 -0.01625 -0.01628 -1.45291 D74 0.79759 -0.00253 0.00000 -0.01750 -0.01749 0.78011 D75 2.86282 -0.00265 0.00000 -0.01727 -0.01725 2.84556 D76 2.75785 -0.00222 0.00000 -0.01447 -0.01453 2.74332 D77 -1.29112 -0.00248 0.00000 -0.01572 -0.01573 -1.30685 D78 0.77410 -0.00260 0.00000 -0.01549 -0.01550 0.75860 D79 0.01974 -0.00012 0.00000 0.00097 0.00099 0.02073 D80 -3.11181 -0.00010 0.00000 0.00083 0.00085 -3.11096 D81 -0.02683 0.00008 0.00000 0.00120 0.00119 -0.02564 D82 3.10338 0.00018 0.00000 0.00095 0.00093 3.10431 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.115771 0.001800 NO RMS Displacement 0.023297 0.001200 NO Predicted change in Energy=-1.177334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036825 -0.148025 0.138932 2 6 0 0.048985 0.055068 1.684766 3 6 0 2.489731 0.079720 0.702990 4 6 0 1.417826 0.023054 -0.442667 5 1 0 -0.441845 -1.120404 -0.107482 6 1 0 -0.692466 0.607822 -0.275255 7 1 0 1.655397 -0.827560 -1.068485 8 1 0 1.492099 0.913613 -1.054842 9 6 0 0.961893 -1.052150 2.106468 10 6 0 2.165085 -1.091061 1.569251 11 1 0 3.488221 0.080098 0.293375 12 1 0 -0.904249 0.005727 2.188130 13 6 0 2.245254 1.298222 1.653519 14 1 0 2.661266 1.026515 2.615443 15 1 0 2.733452 2.207074 1.326576 16 6 0 0.724613 1.466748 1.791711 17 1 0 0.439232 2.029346 2.669842 18 1 0 0.374464 2.019073 0.927452 19 6 0 2.783561 -2.412607 1.839757 20 6 0 0.681438 -2.351215 2.766773 21 8 0 1.835027 -3.119602 2.584054 22 8 0 3.834406 -2.873491 1.531017 23 8 0 -0.278682 -2.756211 3.338232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561478 0.000000 3 C 2.598753 2.630918 0.000000 4 C 1.575924 2.529965 1.569943 0.000000 5 H 1.081796 2.198818 3.269756 2.208670 0.000000 6 H 1.082922 2.167248 3.370791 2.196204 1.754344 7 H 2.187062 3.307564 2.158100 1.082419 2.325448 8 H 2.211285 3.213274 2.186463 1.083222 2.962238 9 C 2.384550 1.495716 2.363296 2.803931 2.622349 10 C 2.789899 2.409323 1.492157 2.418153 3.099738 11 H 3.535795 3.710113 1.079244 2.198078 4.128839 12 H 2.230533 1.079104 3.705430 3.509049 2.598427 13 C 3.097336 2.523887 1.564615 2.589341 4.021365 14 H 3.846082 2.938347 2.140869 3.450379 4.653266 15 H 3.825105 3.459160 2.230223 3.103391 4.817795 16 C 2.432891 1.568678 2.494955 2.749044 3.414808 17 H 3.372400 2.240634 3.445881 3.830218 4.290775 18 H 2.342485 2.129971 2.878511 2.636270 3.404962 19 C 3.996963 3.686644 2.755045 3.606541 3.983061 20 C 3.503640 2.713104 3.665865 4.059548 3.322349 21 O 4.279337 3.751959 3.768648 4.383080 4.052814 22 O 4.934825 4.788477 3.348915 4.257377 4.903500 23 O 4.134810 3.277897 4.759319 4.989755 3.817779 6 7 8 9 10 6 H 0.000000 7 H 2.863913 0.000000 8 H 2.339570 1.748867 0.000000 9 C 3.341409 3.257563 3.760216 0.000000 10 C 3.801842 2.699419 3.370088 1.318252 0.000000 11 H 4.252056 2.457183 2.548910 3.309324 2.179486 12 H 2.544726 4.225127 4.133232 2.146686 3.317645 13 C 3.581482 3.503739 2.837320 2.715958 2.392112 14 H 4.447354 4.245079 3.853660 2.732723 2.413471 15 H 4.106139 4.013418 2.980797 3.790672 3.355537 16 C 2.649191 3.782979 2.999642 2.549553 2.943949 17 H 3.460501 4.859635 4.028233 3.175876 3.731865 18 H 2.139268 3.705114 2.529948 3.341790 3.645705 19 C 5.067448 3.499000 4.594597 2.289203 1.483971 20 C 4.460655 4.240203 5.091268 1.483990 2.285444 21 O 5.334562 4.315874 5.442977 2.294517 2.292105 22 O 5.989551 3.961228 5.149294 3.449602 2.442366 23 O 4.954313 5.184546 5.991859 2.441330 3.445870 11 12 13 14 15 11 H 0.000000 12 H 4.784289 0.000000 13 C 2.208798 3.446116 0.000000 14 H 2.640371 3.733296 1.082677 0.000000 15 H 2.482179 4.338325 1.082239 1.749317 0.000000 16 C 3.435889 2.223718 1.536178 2.150108 2.190859 17 H 4.329376 2.476292 2.197537 2.438455 2.664469 18 H 3.722521 2.697772 2.132289 3.010640 2.399889 19 C 3.016856 4.423759 3.754292 3.527634 4.648368 20 C 4.461727 2.899035 4.123498 3.918121 5.202204 21 O 4.268295 4.174694 4.533360 4.227759 5.546341 22 O 3.221069 5.583596 4.465826 4.214532 5.202503 23 O 5.612964 3.056530 5.064280 4.845073 6.144421 16 17 18 19 20 16 C 0.000000 17 H 1.081237 0.000000 18 H 1.083795 1.743624 0.000000 19 C 4.392148 5.090763 5.125996 0.000000 20 C 3.940742 4.388322 4.751499 2.298271 0.000000 21 O 4.784917 5.335473 5.593170 1.397690 1.398060 22 O 5.345694 6.071404 6.022680 1.188280 3.426525 23 O 4.607788 4.885049 5.389044 3.426489 1.188452 21 22 23 21 O 0.000000 22 O 2.273099 0.000000 23 O 2.273456 4.494138 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 -1.552254 0.773277 1.377635 2 6 0 -1.116271 1.288111 -0.030583 3 6 0 -1.065696 -1.342241 -0.051127 4 6 0 -1.661739 -0.796661 1.294903 5 1 0 -0.847307 1.073832 2.141178 6 1 0 -2.517772 1.199520 1.620148 7 1 0 -1.094587 -1.238137 2.104267 8 1 0 -2.689643 -1.122976 1.396403 9 6 0 0.217029 0.635863 -0.215109 10 6 0 0.267230 -0.680224 -0.158708 11 1 0 -1.039366 -2.421160 -0.048675 12 1 0 -1.053429 2.362769 -0.105593 13 6 0 -1.839155 -0.777231 -1.288280 14 1 0 -1.141214 -0.781788 -2.115955 15 1 0 -2.694974 -1.375013 -1.573715 16 6 0 -2.221176 0.673881 -0.959377 17 1 0 -2.439141 1.263858 -1.838861 18 1 0 -3.121727 0.649010 -0.356882 19 6 0 1.679801 -1.114656 -0.024237 20 6 0 1.593522 1.180383 -0.110267 21 8 0 2.430471 0.064324 -0.018074 22 8 0 2.171146 -2.192000 0.075361 23 8 0 2.002311 2.296058 -0.086214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853572 0.8023098 0.6130523 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.1239557103 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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(RHF) = -605.699577410 A.U. after 12 cycles Convg = 0.6948D-08 -V/T = 2.0019 S**2 = 0.0000