Entering Link 1 = C:\G03W\l1.exe PID= 4040. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\maleic-exo-frozenpart2.chk ------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) ram1 geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33963 0.68666 -0.66391 C -1.34196 1.34723 0.10958 C -1.34312 -1.3473 0.10802 C -2.34019 -0.68486 -0.66482 H -3.0008 1.26879 -1.32072 H -3.00183 -1.26556 -1.32242 C -0.98845 0.76055 1.43571 H 0.01591 1.14255 1.76591 H -1.73657 1.13306 2.18898 C -0.98933 -0.76251 1.4349 H 0.01444 -1.14607 1.765 H -1.73814 -1.13498 2.1875 H -1.21588 -2.43748 0.00943 H -1.21379 2.43741 0.01228 C 0.27977 -0.72155 -1.0687 H 0.00595 -1.32023 -1.94313 C 0.27973 0.72142 -1.06875 H 0.00555 1.32001 -1.94308 C 1.43836 -1.14089 -0.23658 C 1.43822 1.14101 -0.23653 O 2.09751 0.00011 0.26035 O 1.90816 -2.21621 0.10135 O 1.90743 2.21659 0.10164 The following ModRedundant input section has been read: B 2 17 D B 3 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3715 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.6507 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4926 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.102 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4556 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4249 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.4926 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.102 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.1 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4552 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0988 calculate D2E/DX2 analytically ! ! R15 R(4,15) 2.6512 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1241 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.1251 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.5231 calculate D2E/DX2 analytically ! ! R19 R(8,20) 2.4562 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.1241 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.1251 calculate D2E/DX2 analytically ! ! R22 R(11,19) 2.4564 calculate D2E/DX2 analytically ! ! R23 R(13,15) 2.5187 calculate D2E/DX2 analytically ! ! R24 R(14,17) 2.5187 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0945 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.443 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.4868 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.0945 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.4869 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.4083 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.2212 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.4083 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.6633 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0144 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.9467 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 117.772 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.4827 calculate D2E/DX2 analytically ! ! A6 A(7,2,14) 116.0888 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 117.7685 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 119.4851 calculate D2E/DX2 analytically ! ! A9 A(10,3,13) 116.0888 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 117.6627 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.9454 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.0173 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 109.8168 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 107.8917 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 113.1074 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.5534 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.907 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.3335 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.1048 calculate D2E/DX2 analytically ! ! A20 A(3,10,11) 109.8178 calculate D2E/DX2 analytically ! ! A21 A(3,10,12) 107.8905 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 109.9091 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 109.3345 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 106.5532 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 123.1568 calculate D2E/DX2 analytically ! ! A26 A(16,15,19) 119.1962 calculate D2E/DX2 analytically ! ! A27 A(17,15,19) 106.3837 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 123.1571 calculate D2E/DX2 analytically ! ! A29 A(15,17,20) 106.3893 calculate D2E/DX2 analytically ! ! A30 A(18,17,20) 119.2077 calculate D2E/DX2 analytically ! ! A31 A(15,19,21) 109.4937 calculate D2E/DX2 analytically ! ! A32 A(15,19,22) 134.6698 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 115.8318 calculate D2E/DX2 analytically ! ! A34 A(17,20,21) 109.4895 calculate D2E/DX2 analytically ! ! A35 A(17,20,23) 134.6596 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 115.846 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 108.2257 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -39.0363 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.6574 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 147.861 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -2.4452 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0102 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.9603 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.9711 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 160.5001 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -83.7422 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,10) 37.3211 calculate D2E/DX2 analytically ! ! D12 D(14,2,7,8) -48.1942 calculate D2E/DX2 analytically ! ! D13 D(14,2,7,9) 67.5635 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,10) -171.3732 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 39.0297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,6) -147.8585 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -170.6664 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 2.4454 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -37.3424 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,11) -160.523 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,12) 83.7197 calculate D2E/DX2 analytically ! ! D22 D(13,3,10,7) 171.3533 calculate D2E/DX2 analytically ! ! D23 D(13,3,10,11) 48.1728 calculate D2E/DX2 analytically ! ! D24 D(13,3,10,12) -67.5845 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,3) 0.0175 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,11) 123.1475 calculate D2E/DX2 analytically ! ! D27 D(2,7,10,12) -120.224 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,3) -123.1116 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,11) 0.0184 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,12) 116.6469 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,3) 120.2615 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -116.6084 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 0.02 calculate D2E/DX2 analytically ! ! D34 D(16,15,17,18) 0.0228 calculate D2E/DX2 analytically ! ! D35 D(16,15,17,20) -143.0806 calculate D2E/DX2 analytically ! ! D36 D(19,15,17,18) 143.0969 calculate D2E/DX2 analytically ! ! D37 D(19,15,17,20) -0.0065 calculate D2E/DX2 analytically ! ! D38 D(16,15,19,21) 145.6446 calculate D2E/DX2 analytically ! ! D39 D(16,15,19,22) -35.2076 calculate D2E/DX2 analytically ! ! D40 D(17,15,19,21) 0.8254 calculate D2E/DX2 analytically ! ! D41 D(17,15,19,22) 179.9733 calculate D2E/DX2 analytically ! ! D42 D(15,17,20,21) -0.8144 calculate D2E/DX2 analytically ! ! D43 D(15,17,20,23) -179.9403 calculate D2E/DX2 analytically ! ! D44 D(18,17,20,21) -145.6567 calculate D2E/DX2 analytically ! ! D45 D(18,17,20,23) 35.2174 calculate D2E/DX2 analytically ! ! D46 D(15,19,21,20) -1.3441 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) 179.3292 calculate D2E/DX2 analytically ! ! D48 D(17,20,21,19) 1.3398 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) -179.351 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 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 -2.339628 0.686664 -0.663907 2 6 0 -1.341959 1.347230 0.109583 3 6 0 -1.343123 -1.347299 0.108022 4 6 0 -2.340185 -0.684863 -0.664820 5 1 0 -3.000799 1.268794 -1.320720 6 1 0 -3.001831 -1.265559 -1.322423 7 6 0 -0.988450 0.760547 1.435709 8 1 0 0.015907 1.142551 1.765908 9 1 0 -1.736567 1.133063 2.188978 10 6 0 -0.989334 -0.762511 1.434896 11 1 0 0.014442 -1.146066 1.764998 12 1 0 -1.738143 -1.134982 2.187502 13 1 0 -1.215882 -2.437476 0.009434 14 1 0 -1.213793 2.437413 0.012276 15 6 0 0.279765 -0.721555 -1.068703 16 1 0 0.005947 -1.320226 -1.943129 17 6 0 0.279735 0.721423 -1.068752 18 1 0 0.005550 1.320012 -1.943084 19 6 0 1.438362 -1.140886 -0.236581 20 6 0 1.438218 1.141008 -0.236527 21 8 0 2.097506 0.000115 0.260349 22 8 0 1.908162 -2.216211 0.101353 23 8 0 1.907427 2.216588 0.101640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424773 0.000000 3 C 2.392886 2.694530 0.000000 4 C 1.371527 2.392814 1.424865 0.000000 5 H 1.098829 2.191727 3.410739 2.164114 0.000000 6 H 2.164101 3.410643 2.191841 1.098829 2.534354 7 C 2.497904 1.492573 2.516259 2.885934 3.450473 8 H 3.414729 2.151535 3.285559 3.846953 4.317837 9 H 2.949899 2.127314 3.261498 3.437058 3.732919 10 C 2.885892 2.516308 1.492560 2.497926 3.970593 11 H 3.847093 3.285841 2.151522 3.414819 4.944177 12 H 3.436672 3.261301 2.127288 2.949712 4.436222 13 H 3.387690 3.788130 1.101996 2.188682 4.323387 14 H 2.188572 1.101995 3.788131 3.387598 2.517129 15 C 3.001360 2.880663 2.100000 2.651152 3.845400 16 H 3.341517 3.625714 2.455187 2.746287 4.016333 17 C 2.650692 2.100000 2.880637 3.000796 3.335417 18 H 2.745411 2.455599 3.624983 3.340054 3.070520 19 C 4.218501 3.747097 2.810340 3.829982 5.166049 20 C 3.828994 2.809217 3.747831 4.218242 4.571288 21 O 4.584077 3.696941 3.698196 4.584565 5.486533 22 O 5.201541 4.823015 3.365398 4.580448 6.185908 23 O 4.578668 3.363682 4.823630 5.200777 5.197317 6 7 8 9 10 6 H 0.000000 7 C 3.970655 0.000000 8 H 4.944039 1.124140 0.000000 9 H 4.436690 1.125105 1.802843 0.000000 10 C 3.450508 1.523058 2.179298 2.172601 0.000000 11 H 4.317910 2.179311 2.288617 2.905205 1.124121 12 H 3.732764 2.172616 2.905441 2.268046 1.125107 13 H 2.517309 3.509036 4.173619 4.215480 2.211057 14 H 4.323251 2.211068 2.502809 2.590879 3.509094 15 C 3.336044 3.174441 3.402871 4.256487 2.807187 16 H 3.071643 4.090842 4.452226 5.111681 3.565485 17 C 3.844622 2.807516 2.877889 3.853274 3.175035 18 H 4.014317 3.566130 3.713249 4.488191 4.091142 19 C 4.572735 3.507338 3.353718 4.597211 2.971651 20 C 5.165730 2.971504 2.456158 3.995296 3.508567 21 O 5.487289 3.388636 2.811570 4.438840 3.389653 22 O 5.199895 4.362563 4.199125 5.372137 3.505291 23 O 6.184992 3.505125 2.738831 4.337015 4.363924 11 12 13 14 15 11 H 0.000000 12 H 1.802827 0.000000 13 H 2.502687 2.590990 0.000000 14 H 4.173957 4.215277 4.874890 0.000000 15 C 2.877581 3.853018 2.518675 3.657636 0.000000 16 H 3.712225 4.487569 2.560003 4.408085 1.094534 17 C 3.404120 4.256907 3.657594 2.518703 1.442977 18 H 4.453257 5.111673 4.407147 2.561018 2.237796 19 C 2.456399 3.995797 2.964233 4.460950 1.486813 20 C 3.356180 4.598403 4.462095 2.962385 2.345990 21 O 2.813692 4.440109 4.121086 4.119061 2.364608 22 O 2.738449 4.337812 3.133219 5.604529 2.500941 23 O 4.202095 5.373456 5.605700 3.130297 3.556919 16 17 18 19 20 16 H 0.000000 17 C 2.237817 0.000000 18 H 2.640238 1.094506 0.000000 19 C 2.235237 2.345873 3.319808 0.000000 20 C 3.319874 1.486853 2.235378 2.281894 0.000000 21 O 3.312588 2.364548 3.312631 1.408295 1.408255 22 O 2.932767 3.556770 4.506055 1.221161 3.406747 23 O 4.506191 2.500944 2.932896 3.406912 1.221224 21 22 23 21 O 0.000000 22 O 2.230074 0.000000 23 O 2.230263 4.432799 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 -2.339628 0.686664 -0.663907 2 6 0 -1.341959 1.347230 0.109583 3 6 0 -1.343123 -1.347299 0.108022 4 6 0 -2.340185 -0.684863 -0.664820 5 1 0 -3.000799 1.268794 -1.320720 6 1 0 -3.001831 -1.265559 -1.322423 7 6 0 -0.988450 0.760547 1.435709 8 1 0 0.015907 1.142551 1.765908 9 1 0 -1.736567 1.133063 2.188978 10 6 0 -0.989334 -0.762511 1.434896 11 1 0 0.014442 -1.146066 1.764998 12 1 0 -1.738143 -1.134982 2.187502 13 1 0 -1.215882 -2.437476 0.009434 14 1 0 -1.213793 2.437413 0.012276 15 6 0 0.279765 -0.721555 -1.068703 16 1 0 0.005947 -1.320226 -1.943129 17 6 0 0.279735 0.721423 -1.068752 18 1 0 0.005550 1.320012 -1.943084 19 6 0 1.438362 -1.140886 -0.236581 20 6 0 1.438218 1.141008 -0.236527 21 8 0 2.097506 0.000115 0.260349 22 8 0 1.908162 -2.216211 0.101353 23 8 0 1.907427 2.216588 0.101640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291856 0.8706741 0.6680402 Standard basis: VSTO-3G (5D, 7F) There are 62 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. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.8943528105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.850114 Diff= 0.205D+02 RMSDP= 0.188D+00. It= 2 PL= 0.859D-01 DiagD=T ESCF= 0.648637 Diff=-0.242D+02 RMSDP= 0.808D-02. It= 3 PL= 0.364D-01 DiagD=F ESCF= -1.199546 Diff=-0.185D+01 RMSDP= 0.438D-02. It= 4 PL= 0.791D-02 DiagD=F ESCF= -1.601161 Diff=-0.402D+00 RMSDP= 0.692D-03. It= 5 PL= 0.264D-02 DiagD=F ESCF= -1.478611 Diff= 0.123D+00 RMSDP= 0.260D-03. It= 6 PL= 0.164D-02 DiagD=F ESCF= -1.480172 Diff=-0.156D-02 RMSDP= 0.222D-03. It= 7 PL= 0.272D-03 DiagD=F ESCF= -1.480961 Diff=-0.789D-03 RMSDP= 0.316D-04. It= 8 PL= 0.157D-03 DiagD=F ESCF= -1.480673 Diff= 0.288D-03 RMSDP= 0.173D-04. It= 9 PL= 0.711D-04 DiagD=F ESCF= -1.480679 Diff=-0.546D-05 RMSDP= 0.203D-04. It= 10 PL= 0.135D-04 DiagD=F ESCF= -1.480684 Diff=-0.530D-05 RMSDP= 0.485D-05. It= 11 PL= 0.642D-05 DiagD=F ESCF= -1.480682 Diff= 0.164D-05 RMSDP= 0.341D-05. It= 12 PL= 0.390D-05 DiagD=F ESCF= -1.480683 Diff=-0.186D-06 RMSDP= 0.590D-05. It= 13 PL= 0.151D-05 DiagD=F ESCF= -1.480683 Diff=-0.368D-06 RMSDP= 0.902D-06. It= 14 PL= 0.152D-05 DiagD=F ESCF= -1.480683 Diff= 0.175D-06 RMSDP= 0.635D-06. 3-point extrapolation. It= 15 PL= 0.907D-06 DiagD=F ESCF= -1.480683 Diff=-0.646D-08 RMSDP= 0.138D-05. It= 16 PL= 0.345D-05 DiagD=F ESCF= -1.480683 Diff=-0.422D-08 RMSDP= 0.770D-06. It= 17 PL= 0.115D-05 DiagD=F ESCF= -1.480683 Diff= 0.808D-08 RMSDP= 0.573D-06. It= 18 PL= 0.795D-06 DiagD=F ESCF= -1.480683 Diff=-0.521D-08 RMSDP= 0.159D-05. It= 19 PL= 0.217D-06 DiagD=F ESCF= -1.480683 Diff=-0.228D-07 RMSDP= 0.216D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 58 Difference= 1.6113174454D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1464610877D-04 Energy= -0.054415155089 NIter= 20. Dipole moment= -2.238032 -0.000383 -0.653612 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55153 -1.45600 -1.44145 -1.36501 -1.22254 Alpha occ. eigenvalues -- -1.19329 -1.17516 -0.97110 -0.88591 -0.87605 Alpha occ. eigenvalues -- -0.83132 -0.80279 -0.67658 -0.66307 -0.65349 Alpha occ. eigenvalues -- -0.65215 -0.62955 -0.58835 -0.58310 -0.56640 Alpha occ. eigenvalues -- -0.55452 -0.54361 -0.53854 -0.52699 -0.52639 Alpha occ. eigenvalues -- -0.48219 -0.47231 -0.45411 -0.45332 -0.44626 Alpha occ. eigenvalues -- -0.42938 -0.42309 -0.36724 -0.35102 Alpha virt. eigenvalues -- -0.03341 -0.01623 0.03054 0.05598 0.06485 Alpha virt. eigenvalues -- 0.07002 0.09837 0.11039 0.11504 0.11805 Alpha virt. eigenvalues -- 0.12109 0.12485 0.12847 0.13525 0.14388 Alpha virt. eigenvalues -- 0.14461 0.14832 0.15267 0.15502 0.15558 Alpha virt. eigenvalues -- 0.15859 0.16148 0.17064 0.17888 0.18855 Alpha virt. eigenvalues -- 0.19769 0.22899 0.23288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150311 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050051 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.049962 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857923 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857917 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897785 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156140 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890610 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897809 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863603 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.214388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837997 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.214312 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837984 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.680601 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.680617 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264768 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268174 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268242 Mulliken atomic charges: 1 1 C -0.150311 2 C -0.050051 3 C -0.049962 4 C -0.150424 5 H 0.142077 6 H 0.142083 7 C -0.156147 8 H 0.109401 9 H 0.102215 10 C -0.156140 11 H 0.109390 12 H 0.102191 13 H 0.136364 14 H 0.136397 15 C -0.214388 16 H 0.162003 17 C -0.214312 18 H 0.162016 19 C 0.319399 20 C 0.319383 21 O -0.264768 22 O -0.268174 23 O -0.268242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008234 2 C 0.086346 3 C 0.086402 4 C -0.008341 5 H 0.000000 6 H 0.000000 7 C 0.055469 8 H 0.000000 9 H 0.000000 10 C 0.055441 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.052384 16 H 0.000000 17 C -0.052295 18 H 0.000000 19 C 0.319399 20 C 0.319383 21 O -0.264768 22 O -0.268174 23 O -0.268242 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.167090 2 C 0.056034 3 C 0.056352 4 C -0.167498 5 H 0.139165 6 H 0.139171 7 C -0.085174 8 H 0.056861 9 H 0.058785 10 C -0.085146 11 H 0.056850 12 H 0.058762 13 H 0.074557 14 H 0.074596 15 C -0.237639 16 H 0.092101 17 C -0.237445 18 H 0.092100 19 C 1.165376 20 C 1.165289 21 O -0.851653 22 O -0.727034 23 O -0.727013 Sum of APT charges= 0.00031 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027924 2 C 0.130630 3 C 0.130909 4 C -0.028328 5 H 0.000000 6 H 0.000000 7 C 0.030472 8 H 0.000000 9 H 0.000000 10 C 0.030466 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.145538 16 H 0.000000 17 C -0.145345 18 H 0.000000 19 C 1.165376 20 C 1.165289 21 O -0.851653 22 O -0.727034 23 O -0.727013 Sum of APT charges= 0.00031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046004 -0.000003750 -0.000030246 2 6 0.021920437 -0.008408277 -0.015847735 3 6 0.021904788 0.008446319 -0.015869074 4 6 0.000004847 -0.000050665 0.000021225 5 1 -0.000005486 0.000008885 -0.000009723 6 1 0.000001739 -0.000012797 -0.000003879 7 6 -0.000003372 0.000036786 0.000016662 8 1 -0.000005068 0.000002232 0.000000669 9 1 -0.000007051 0.000008598 0.000005913 10 6 -0.000021841 -0.000033351 0.000016837 11 1 0.000004576 -0.000002875 0.000002275 12 1 -0.000006850 -0.000005952 0.000009217 13 1 -0.000006016 -0.000001929 -0.000004520 14 1 0.000003301 0.000009378 0.000000516 15 6 -0.021908673 -0.008375690 0.015800478 16 1 0.000011198 0.000026949 -0.000003791 17 6 -0.021861753 0.008395332 0.015882295 18 1 0.000006627 -0.000013790 -0.000003251 19 6 0.000001968 0.000051974 0.000014660 20 6 0.000008209 0.000031070 0.000005346 21 8 0.000002733 0.000025345 0.000012841 22 8 0.000013252 -0.000073211 0.000007927 23 8 -0.000011558 -0.000060583 -0.000024641 ------------------------------------------------------------------- Cartesian Forces: Max 0.021920437 RMS 0.006816255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011510984 RMS 0.002340125 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04630 0.00107 0.00261 0.00843 0.00935 Eigenvalues --- 0.00993 0.01297 0.01338 0.01774 0.02018 Eigenvalues --- 0.02162 0.02251 0.02564 0.02681 0.02974 Eigenvalues --- 0.03964 0.04197 0.04227 0.04365 0.04672 Eigenvalues --- 0.06900 0.07795 0.08385 0.08406 0.08484 Eigenvalues --- 0.08739 0.09231 0.10231 0.10396 0.10715 Eigenvalues --- 0.11025 0.11159 0.12308 0.13183 0.17379 Eigenvalues --- 0.17426 0.19309 0.19618 0.25106 0.28083 Eigenvalues --- 0.30391 0.30844 0.31715 0.31953 0.32140 Eigenvalues --- 0.33804 0.35377 0.35818 0.35909 0.36697 Eigenvalues --- 0.37561 0.37703 0.39854 0.40050 0.40410 Eigenvalues --- 0.43178 0.44685 0.50312 0.51939 0.61790 Eigenvalues --- 0.71329 1.17509 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11089 0.07721 0.00231 0.13338 -0.01665 R6 R7 R8 R9 R10 1 -0.01663 0.41559 0.14907 -0.11097 -0.01665 R11 R12 R13 R14 R15 1 -0.01664 0.41579 0.14880 0.00231 0.13375 R16 R17 R18 R19 R20 1 0.00224 0.00037 0.00592 0.04416 0.00224 R21 R22 R23 R24 R25 1 0.00038 0.04414 0.22232 0.22219 -0.01950 R26 R27 R28 R29 R30 1 -0.11887 -0.00325 -0.01950 -0.00323 0.00457 R31 R32 R33 A1 A2 1 -0.00102 0.00454 -0.00102 0.01208 0.01737 A3 A4 A5 A6 A7 1 -0.03256 0.06009 0.02473 0.01132 0.06011 A8 A9 A10 A11 A12 1 0.02476 0.01131 0.01209 -0.03258 0.01738 A13 A14 A15 A16 A17 1 -0.00558 -0.00739 0.00751 0.00652 0.00129 A18 A19 A20 A21 A22 1 -0.00250 0.00752 -0.00556 -0.00742 0.00128 A23 A24 A25 A26 A27 1 -0.00251 0.00652 0.06366 0.04012 0.02021 A28 A29 A30 A31 A32 1 0.06365 0.02022 0.04007 -0.01346 0.00745 A33 A34 A35 A36 A37 1 0.00585 -0.01347 0.00744 0.00587 -0.01225 D1 D2 D3 D4 D5 1 0.12099 -0.08054 0.15175 -0.04978 0.00000 D6 D7 D8 D9 D10 1 0.02767 -0.02765 0.00002 -0.11335 -0.11268 D11 D12 D13 D14 D15 1 -0.11619 0.08471 0.08538 0.08187 -0.12099 D16 D17 D18 D19 D20 1 -0.15177 0.08060 0.04983 0.11622 0.11337 D21 D22 D23 D24 D25 1 0.11270 -0.08191 -0.08477 -0.08543 -0.00003 D26 D27 D28 D29 D30 1 -0.00095 0.00620 0.00092 0.00000 0.00715 D31 D32 D33 D34 D35 1 -0.00624 -0.00716 -0.00001 -0.00001 -0.18903 D36 D37 D38 D39 D40 1 0.18895 -0.00007 0.16255 0.14859 -0.02821 D41 D42 D43 D44 D45 1 -0.04216 0.02833 0.04221 -0.16252 -0.14864 D46 D47 D48 D49 1 0.04659 0.05756 -0.04663 -0.05755 RFO step: Lambda0=9.862085234D-03 Lambda=-2.28616569D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.02304890 RMS(Int)= 0.00066983 Iteration 2 RMS(Cart)= 0.00071933 RMS(Int)= 0.00033470 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 0.00336 0.00000 -0.02889 -0.02892 2.66351 R2 2.59181 -0.00057 0.00000 0.02052 0.02069 2.61250 R3 2.07649 0.00001 0.00000 0.00090 0.00090 2.07739 R4 5.00908 -0.00579 0.00000 -0.01398 -0.01379 4.99529 R5 2.82056 0.00109 0.00000 -0.00389 -0.00391 2.81664 R6 2.08247 0.00277 0.00000 0.00048 0.00061 2.08308 R7 3.96842 -0.01151 0.00000 0.07657 0.07632 4.04474 R8 4.64041 -0.00518 0.00000 -0.01625 -0.01608 4.62432 R9 2.69260 0.00330 0.00000 -0.02902 -0.02905 2.66356 R10 2.82053 0.00111 0.00000 -0.00388 -0.00390 2.81663 R11 2.08247 0.00276 0.00000 0.00048 0.00060 2.08307 R12 3.96843 -0.01151 0.00000 0.07678 0.07652 4.04494 R13 4.63963 -0.00515 0.00000 -0.01589 -0.01572 4.62391 R14 2.07649 0.00001 0.00000 0.00090 0.00090 2.07739 R15 5.00995 -0.00587 0.00000 -0.01431 -0.01412 4.99583 R16 2.12432 -0.00072 0.00000 -0.00022 -0.00020 2.12412 R17 2.12614 0.00001 0.00000 0.00143 0.00143 2.12757 R18 2.87816 -0.00105 0.00000 -0.00138 -0.00133 2.87683 R19 4.64147 -0.00257 0.00000 -0.04232 -0.04223 4.59924 R20 2.12428 -0.00071 0.00000 -0.00020 -0.00018 2.12410 R21 2.12614 0.00001 0.00000 0.00143 0.00143 2.12757 R22 4.64192 -0.00258 0.00000 -0.04244 -0.04235 4.59957 R23 4.75961 -0.00486 0.00000 0.04340 0.04318 4.80279 R24 4.75966 -0.00487 0.00000 0.04323 0.04300 4.80266 R25 2.06837 0.00268 0.00000 -0.00267 -0.00275 2.06561 R26 2.72683 0.00135 0.00000 -0.03172 -0.03163 2.69520 R27 2.80967 -0.00007 0.00000 -0.00087 -0.00077 2.80890 R28 2.06832 0.00271 0.00000 -0.00263 -0.00272 2.06560 R29 2.80975 -0.00010 0.00000 -0.00088 -0.00079 2.80895 R30 2.66129 0.00024 0.00000 0.00180 0.00154 2.66283 R31 2.30766 0.00007 0.00000 -0.00029 -0.00029 2.30737 R32 2.66122 0.00023 0.00000 0.00183 0.00157 2.66278 R33 2.30778 -0.00006 0.00000 -0.00035 -0.00035 2.30742 A1 2.05361 -0.00031 0.00000 0.00474 0.00458 2.05819 A2 2.09465 0.00016 0.00000 0.00599 0.00587 2.10051 A3 2.12837 0.00014 0.00000 -0.01387 -0.01395 2.11442 A4 2.05551 -0.00145 0.00000 0.02013 0.01926 2.07476 A5 2.08537 0.00001 0.00000 0.01084 0.01033 2.09570 A6 2.02613 -0.00043 0.00000 -0.00109 -0.00179 2.02434 A7 2.05545 -0.00144 0.00000 0.02018 0.01930 2.07475 A8 2.08541 -0.00001 0.00000 0.01084 0.01033 2.09574 A9 2.02613 -0.00042 0.00000 -0.00108 -0.00178 2.02435 A10 2.05360 -0.00033 0.00000 0.00474 0.00457 2.05817 A11 2.12835 0.00016 0.00000 -0.01386 -0.01394 2.11441 A12 2.09470 0.00015 0.00000 0.00597 0.00585 2.10054 A13 1.91666 0.00128 0.00000 0.00501 0.00499 1.92165 A14 1.88307 -0.00060 0.00000 -0.00585 -0.00578 1.87729 A15 1.97410 0.00022 0.00000 0.00397 0.00380 1.97789 A16 1.85971 -0.00063 0.00000 -0.00336 -0.00335 1.85636 A17 1.91824 -0.00051 0.00000 0.00171 0.00184 1.92008 A18 1.90823 0.00018 0.00000 -0.00210 -0.00217 1.90606 A19 1.97405 0.00023 0.00000 0.00400 0.00383 1.97788 A20 1.91668 0.00129 0.00000 0.00501 0.00499 1.92167 A21 1.88305 -0.00061 0.00000 -0.00586 -0.00578 1.87726 A22 1.91828 -0.00052 0.00000 0.00169 0.00182 1.92010 A23 1.90825 0.00018 0.00000 -0.00212 -0.00219 1.90606 A24 1.85970 -0.00063 0.00000 -0.00335 -0.00334 1.85636 A25 2.14949 -0.00102 0.00000 0.02627 0.02501 2.17450 A26 2.08037 -0.00089 0.00000 0.01560 0.01413 2.09450 A27 1.85675 -0.00008 0.00000 0.00570 0.00555 1.86229 A28 2.14950 -0.00101 0.00000 0.02625 0.02499 2.17449 A29 1.85684 -0.00010 0.00000 0.00563 0.00549 1.86233 A30 2.08057 -0.00089 0.00000 0.01544 0.01399 2.09456 A31 1.91103 -0.00007 0.00000 -0.00416 -0.00394 1.90709 A32 2.35043 0.00000 0.00000 0.00233 0.00221 2.35264 A33 2.02165 0.00007 0.00000 0.00190 0.00178 2.02342 A34 1.91095 -0.00004 0.00000 -0.00411 -0.00389 1.90706 A35 2.35025 0.00002 0.00000 0.00241 0.00230 2.35255 A36 2.02189 0.00002 0.00000 0.00177 0.00165 2.02355 A37 1.88890 0.00027 0.00000 -0.00297 -0.00312 1.88577 D1 -0.68131 -0.00218 0.00000 0.04435 0.04454 -0.63678 D2 2.97853 0.00179 0.00000 -0.01693 -0.01711 2.96142 D3 2.58066 -0.00205 0.00000 0.07407 0.07437 2.65503 D4 -0.04268 0.00192 0.00000 0.01279 0.01272 -0.02996 D5 0.00018 -0.00001 0.00000 -0.00011 -0.00011 0.00007 D6 -3.01873 0.00014 0.00000 0.02886 0.02863 -2.99010 D7 3.01891 -0.00015 0.00000 -0.02895 -0.02872 2.99019 D8 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D9 2.80125 0.00271 0.00000 -0.03341 -0.03349 2.76776 D10 -1.46158 0.00231 0.00000 -0.03799 -0.03804 -1.49962 D11 0.65138 0.00226 0.00000 -0.04217 -0.04238 0.60900 D12 -0.84115 -0.00098 0.00000 0.02905 0.02895 -0.81219 D13 1.17921 -0.00139 0.00000 0.02447 0.02440 1.20361 D14 -2.99103 -0.00144 0.00000 0.02029 0.02007 -2.97096 D15 0.68120 0.00220 0.00000 -0.04427 -0.04446 0.63674 D16 -2.58062 0.00205 0.00000 -0.07411 -0.07441 -2.65503 D17 -2.97869 -0.00178 0.00000 0.01712 0.01731 -2.96138 D18 0.04268 -0.00193 0.00000 -0.01272 -0.01264 0.03004 D19 -0.65175 -0.00227 0.00000 0.04238 0.04259 -0.60916 D20 -2.80166 -0.00273 0.00000 0.03362 0.03371 -2.76795 D21 1.46118 -0.00232 0.00000 0.03819 0.03825 1.49943 D22 2.99068 0.00144 0.00000 -0.02018 -0.01997 2.97071 D23 0.84077 0.00098 0.00000 -0.02895 -0.02885 0.81192 D24 -1.17957 0.00139 0.00000 -0.02438 -0.02431 -1.20388 D25 0.00030 0.00000 0.00000 -0.00018 -0.00018 0.00012 D26 2.14933 0.00145 0.00000 0.01043 0.01045 2.15978 D27 -2.09830 0.00049 0.00000 0.00612 0.00619 -2.09212 D28 -2.14870 -0.00145 0.00000 -0.01078 -0.01080 -2.15950 D29 0.00032 0.00000 0.00000 -0.00017 -0.00017 0.00015 D30 2.03587 -0.00096 0.00000 -0.00448 -0.00443 2.03144 D31 2.09896 -0.00050 0.00000 -0.00648 -0.00655 2.09241 D32 -2.03520 0.00095 0.00000 0.00413 0.00408 -2.03112 D33 0.00035 0.00000 0.00000 -0.00018 -0.00018 0.00017 D34 0.00040 -0.00001 0.00000 -0.00031 -0.00031 0.00008 D35 -2.49723 0.00313 0.00000 -0.07229 -0.07301 -2.57023 D36 2.49751 -0.00313 0.00000 0.07202 0.07273 2.57025 D37 -0.00011 0.00001 0.00000 0.00004 0.00004 -0.00007 D38 2.54198 -0.00261 0.00000 0.07185 0.07202 2.61400 D39 -0.61449 -0.00199 0.00000 0.07771 0.07784 -0.53664 D40 0.01441 0.00042 0.00000 -0.00196 -0.00199 0.01242 D41 3.14113 0.00104 0.00000 0.00391 0.00383 -3.13822 D42 -0.01421 -0.00044 0.00000 0.00189 0.00192 -0.01230 D43 -3.14055 -0.00106 0.00000 -0.00420 -0.00413 3.13850 D44 -2.54219 0.00262 0.00000 -0.07164 -0.07181 -2.61400 D45 0.61466 0.00200 0.00000 -0.07773 -0.07786 0.53680 D46 -0.02346 -0.00071 0.00000 0.00325 0.00329 -0.02017 D47 3.12989 -0.00120 0.00000 -0.00140 -0.00132 3.12856 D48 0.02338 0.00072 0.00000 -0.00322 -0.00326 0.02013 D49 -3.13027 0.00121 0.00000 0.00161 0.00153 -3.12873 Item Value Threshold Converged? Maximum Force 0.011511 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.085423 0.001800 NO RMS Displacement 0.023053 0.001200 NO Predicted change in Energy= 3.345141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325739 0.691952 -0.663884 2 6 0 -1.361303 1.351303 0.124611 3 6 0 -1.362227 -1.351340 0.123264 4 6 0 -2.326195 -0.690523 -0.664617 5 1 0 -2.955810 1.261138 -1.362104 6 1 0 -2.956627 -1.258540 -1.363462 7 6 0 -0.979745 0.760362 1.438688 8 1 0 0.027469 1.144479 1.757170 9 1 0 -1.717116 1.130717 2.204638 10 6 0 -0.980357 -0.761993 1.437957 11 1 0 0.026485 -1.147237 1.756218 12 1 0 -1.718156 -1.132493 2.203430 13 1 0 -1.216722 -2.439222 0.021099 14 1 0 -1.215156 2.439206 0.023574 15 6 0 0.283313 -0.713010 -1.087703 16 1 0 -0.032299 -1.333348 -1.930546 17 6 0 0.283420 0.713229 -1.087414 18 1 0 -0.032171 1.333943 -1.929980 19 6 0 1.424318 -1.140442 -0.236344 20 6 0 1.424437 1.140203 -0.235792 21 8 0 2.077830 -0.000261 0.272087 22 8 0 1.886832 -2.217678 0.104986 23 8 0 1.886847 2.217328 0.106127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409470 0.000000 3 C 2.392280 2.702644 0.000000 4 C 1.382476 2.392269 1.409493 0.000000 5 H 1.099306 2.181950 3.401598 2.166076 0.000000 6 H 2.166068 3.401573 2.181990 1.099306 2.519679 7 C 2.497436 1.490502 2.517125 2.888232 3.464108 8 H 3.406445 2.153302 3.290899 3.843438 4.317803 9 H 2.965022 2.121739 3.258631 3.452611 3.777965 10 C 2.888208 2.517144 1.490494 2.497440 3.979424 11 H 3.843496 3.291017 2.153304 3.406484 4.941486 12 H 3.452426 3.258538 2.121714 2.964918 4.469260 13 H 3.391662 3.794694 1.102314 2.181532 4.316288 14 H 2.181488 1.102317 3.794709 3.391640 2.517503 15 C 2.993441 2.904454 2.140493 2.643679 3.803219 16 H 3.311516 3.632805 2.446869 2.697732 3.949861 17 C 2.643395 2.140386 2.904538 2.993220 3.296706 18 H 2.697333 2.447087 3.632576 3.310914 2.979170 19 C 4.195638 3.754831 2.817557 3.801603 5.120590 20 C 3.801054 2.816878 3.755290 4.195556 4.524353 21 O 4.554845 3.698122 3.698858 4.555141 5.440518 22 O 5.177148 4.825804 3.362627 4.546876 6.140496 23 O 4.545939 3.361669 4.826196 5.176810 5.149886 6 7 8 9 10 6 H 0.000000 7 C 3.979457 0.000000 8 H 4.941424 1.124036 0.000000 9 H 4.469483 1.125859 1.801109 0.000000 10 C 3.464124 1.522355 2.179964 2.170937 0.000000 11 H 4.317841 2.179967 2.291716 2.903498 1.124026 12 H 3.777885 2.170940 2.903610 2.263211 1.125862 13 H 2.517596 3.507571 4.171914 4.214583 2.208270 14 H 4.316239 2.208277 2.495153 2.592518 3.507604 15 C 3.297099 3.185717 3.407202 4.270897 2.824575 16 H 2.979744 4.078360 4.443247 5.099998 3.545712 17 C 3.802891 2.824712 2.888450 3.874797 3.186050 18 H 3.948969 3.546099 3.692495 4.469386 4.078603 19 C 4.525154 3.492607 3.338584 4.580957 2.954483 20 C 5.120482 2.954362 2.433811 3.978084 3.493254 21 O 5.440960 3.359802 2.778467 4.406300 3.360357 22 O 5.151251 4.343357 4.182229 5.348713 3.480891 23 O 6.140081 3.480779 2.708180 4.309644 4.344075 11 12 13 14 15 11 H 0.000000 12 H 1.801107 0.000000 13 H 2.495081 2.592594 0.000000 14 H 4.172086 4.214477 4.878430 0.000000 15 C 2.888321 3.874713 2.541527 3.662897 0.000000 16 H 3.691927 4.469028 2.536678 4.410205 1.093076 17 C 3.407872 4.271141 3.662947 2.541460 1.426240 18 H 4.443843 5.100091 4.409835 2.537209 2.235839 19 C 2.433985 3.978404 2.954353 4.455138 1.486406 20 C 3.339873 4.581576 4.455783 2.953326 2.337160 21 O 2.779607 4.406988 4.106775 4.105668 2.361637 22 O 2.708007 4.310108 3.112582 5.596028 2.501561 23 O 4.183784 5.349395 5.596681 3.111023 3.547314 16 17 18 19 20 16 H 0.000000 17 C 2.235851 0.000000 18 H 2.667291 1.093069 0.000000 19 C 2.242602 2.337106 3.333517 0.000000 20 C 3.333576 1.486434 2.242658 2.280644 0.000000 21 O 3.328868 2.361613 3.328858 1.409111 1.409084 22 O 2.934024 3.547248 4.520804 1.221010 3.406656 23 O 4.520892 2.501566 2.934063 3.406734 1.221037 21 22 23 21 O 0.000000 22 O 2.231892 0.000000 23 O 2.231976 4.435006 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 -2.321371 0.691754 -0.662377 2 6 0 -1.355914 1.351331 0.124678 3 6 0 -1.356677 -1.351313 0.123909 4 6 0 -2.321745 -0.690722 -0.662814 5 1 0 -2.952416 1.260753 -1.359869 6 1 0 -2.953084 -1.258925 -1.360689 7 6 0 -0.972552 0.760693 1.438366 8 1 0 0.035067 1.144939 1.755409 9 1 0 -1.708913 1.131168 2.205229 10 6 0 -0.973073 -0.761662 1.437961 11 1 0 0.034220 -1.146777 1.754948 12 1 0 -1.709818 -1.132042 2.204505 13 1 0 -1.211245 -2.439208 0.021780 14 1 0 -1.209968 2.439222 0.023211 15 6 0 0.287192 -0.713143 -1.089409 16 1 0 -0.029517 -1.333680 -1.931694 17 6 0 0.287214 0.713097 -1.089424 18 1 0 -0.029548 1.333612 -1.931697 19 6 0 1.429368 -1.140324 -0.239496 20 6 0 1.429351 1.140321 -0.239431 21 8 0 2.083495 0.000005 0.267811 22 8 0 1.892406 -2.217460 0.101441 23 8 0 1.892156 2.217547 0.101635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235196 0.8773872 0.6731281 Standard basis: VSTO-3G (5D, 7F) There are 62 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. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.4196837702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.571083 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.376647 Diff=-0.129D+02 RMSDP= 0.527D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.278215 Diff=-0.902D+00 RMSDP= 0.258D-02. It= 4 PL= 0.387D-02 DiagD=F ESCF= -1.426466 Diff=-0.148D+00 RMSDP= 0.534D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.388753 Diff= 0.377D-01 RMSDP= 0.349D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.390813 Diff=-0.206D-02 RMSDP= 0.518D-03. It= 7 PL= 0.198D-03 DiagD=F ESCF= -1.393862 Diff=-0.305D-02 RMSDP= 0.125D-03. It= 8 PL= 0.199D-03 DiagD=F ESCF= -1.392846 Diff= 0.102D-02 RMSDP= 0.950D-04. 3-point extrapolation. It= 9 PL= 0.139D-03 DiagD=F ESCF= -1.392988 Diff=-0.142D-03 RMSDP= 0.240D-03. It= 10 PL= 0.524D-03 DiagD=F ESCF= -1.393053 Diff=-0.655D-04 RMSDP= 0.110D-03. It= 11 PL= 0.142D-03 DiagD=F ESCF= -1.392923 Diff= 0.130D-03 RMSDP= 0.832D-04. It= 12 PL= 0.114D-03 DiagD=F ESCF= -1.393032 Diff=-0.109D-03 RMSDP= 0.283D-03. It= 13 PL= 0.282D-04 DiagD=F ESCF= -1.393732 Diff=-0.700D-03 RMSDP= 0.641D-05. It= 14 PL= 0.136D-04 DiagD=F ESCF= -1.393178 Diff= 0.554D-03 RMSDP= 0.437D-05. It= 15 PL= 0.723D-05 DiagD=F ESCF= -1.393178 Diff=-0.303D-06 RMSDP= 0.487D-05. It= 16 PL= 0.393D-05 DiagD=F ESCF= -1.393178 Diff=-0.299D-06 RMSDP= 0.192D-05. It= 17 PL= 0.270D-05 DiagD=F ESCF= -1.393178 Diff= 0.180D-07 RMSDP= 0.145D-05. 3-point extrapolation. It= 18 PL= 0.199D-05 DiagD=F ESCF= -1.393179 Diff=-0.332D-07 RMSDP= 0.360D-05. It= 19 PL= 0.753D-05 DiagD=F ESCF= -1.393179 Diff=-0.160D-07 RMSDP= 0.169D-05. It= 20 PL= 0.204D-05 DiagD=F ESCF= -1.393178 Diff= 0.315D-07 RMSDP= 0.127D-05. It= 21 PL= 0.170D-05 DiagD=F ESCF= -1.393179 Diff=-0.256D-07 RMSDP= 0.380D-05. It= 22 PL= 0.685D-06 DiagD=F ESCF= -1.393179 Diff=-0.131D-06 RMSDP= 0.552D-07. Energy= -0.051199371635 NIter= 23. Dipole moment= -2.166325 -0.000085 -0.674981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550162 0.001970269 0.000334506 2 6 0.010196658 -0.004026713 -0.008362240 3 6 0.010197232 0.004044029 -0.008368007 4 6 0.000569524 -0.001989506 0.000348743 5 1 -0.000043214 0.000050948 0.000076891 6 1 -0.000040627 -0.000052904 0.000079641 7 6 -0.000216899 0.000065447 0.000212805 8 1 0.000074387 -0.000014156 -0.000075952 9 1 0.000008518 0.000003830 -0.000010044 10 6 -0.000227291 -0.000063366 0.000214063 11 1 0.000079124 0.000012981 -0.000076704 12 1 0.000009683 -0.000002891 -0.000007785 13 1 -0.000088599 0.000188787 -0.000051266 14 1 -0.000083663 -0.000186549 -0.000049061 15 6 -0.010630505 -0.003065565 0.007575252 16 1 -0.000176226 -0.000187117 0.000066936 17 6 -0.010612461 0.003072333 0.007611387 18 1 -0.000179828 0.000191953 0.000069054 19 6 0.000278654 -0.000312212 0.000323788 20 6 0.000281245 0.000348191 0.000316028 21 8 0.000066025 0.000009707 -0.000007134 22 8 -0.000000960 0.000043774 -0.000103516 23 8 -0.000010941 -0.000101269 -0.000117387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630505 RMS 0.003297038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005366704 RMS 0.001116950 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05172 0.00107 0.00261 0.00843 0.00985 Eigenvalues --- 0.00993 0.01297 0.01339 0.01774 0.02017 Eigenvalues --- 0.02156 0.02294 0.02557 0.02681 0.02973 Eigenvalues --- 0.03964 0.04196 0.04227 0.04360 0.04686 Eigenvalues --- 0.06897 0.07787 0.08371 0.08404 0.08474 Eigenvalues --- 0.08733 0.09224 0.10223 0.10379 0.10707 Eigenvalues --- 0.11011 0.11150 0.12307 0.13183 0.17375 Eigenvalues --- 0.17425 0.19305 0.19613 0.25097 0.28049 Eigenvalues --- 0.30388 0.30843 0.31715 0.31951 0.32138 Eigenvalues --- 0.33797 0.35373 0.35817 0.35908 0.36696 Eigenvalues --- 0.37557 0.37589 0.39853 0.40048 0.40408 Eigenvalues --- 0.43164 0.44681 0.50262 0.51928 0.61784 Eigenvalues --- 0.71270 1.17509 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11728 0.08699 0.00207 0.13008 -0.01555 R6 R7 R8 R9 R10 1 -0.01671 0.41184 0.13904 -0.11732 -0.01555 R11 R12 R13 R14 R15 1 -0.01671 0.41197 0.13884 0.00208 0.13036 R16 R17 R18 R19 R20 1 0.00238 0.00009 0.00667 0.04369 0.00238 R21 R22 R23 R24 R25 1 0.00009 0.04366 0.22072 0.22063 -0.01854 R26 R27 R28 R29 R30 1 -0.12400 0.00005 -0.01855 0.00006 0.00349 R31 R32 R33 A1 A2 1 -0.00158 0.00348 -0.00158 0.01126 0.01895 A3 A4 A5 A6 A7 1 -0.03392 0.05529 0.02102 0.00695 0.05530 A8 A9 A10 A11 A12 1 0.02102 0.00694 0.01127 -0.03394 0.01895 A13 A14 A15 A16 A17 1 -0.00596 -0.00725 0.00692 0.00705 0.00172 A18 A19 A20 A21 A22 1 -0.00259 0.00692 -0.00595 -0.00726 0.00171 A23 A24 A25 A26 A27 1 -0.00260 0.00704 0.05902 0.03097 0.02030 A28 A29 A30 A31 A32 1 0.05903 0.02031 0.03094 -0.01323 0.00683 A33 A34 A35 A36 A37 1 0.00633 -0.01324 0.00683 0.00633 -0.01301 D1 D2 D3 D4 D5 1 0.12285 -0.08161 0.15338 -0.05108 0.00001 D6 D7 D8 D9 D10 1 0.02597 -0.02596 0.00001 -0.11522 -0.11401 D11 D12 D13 D14 D15 1 -0.11795 0.08401 0.08522 0.08128 -0.12286 D16 D17 D18 D19 D20 1 -0.15339 0.08164 0.05111 0.11798 0.11524 D21 D22 D23 D24 D25 1 0.11404 -0.08129 -0.08403 -0.08524 -0.00002 D26 D27 D28 D29 D30 1 -0.00148 0.00649 0.00145 -0.00001 0.00797 D31 D32 D33 D34 D35 1 -0.00653 -0.00799 -0.00002 -0.00002 -0.19433 D36 D37 D38 D39 D40 1 0.19426 -0.00004 0.16511 0.15384 -0.02969 D41 D42 D43 D44 D45 1 -0.04096 0.02976 0.04098 -0.16508 -0.15387 D46 D47 D48 D49 1 0.04877 0.05763 -0.04879 -0.05761 RFO step: Lambda0=2.190216782D-03 Lambda=-6.54582504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01969149 RMS(Int)= 0.00052221 Iteration 2 RMS(Cart)= 0.00053171 RMS(Int)= 0.00026396 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66351 0.00077 0.00000 -0.02859 -0.02861 2.63490 R2 2.61250 0.00135 0.00000 0.02354 0.02366 2.63616 R3 2.07739 0.00000 0.00000 0.00056 0.00056 2.07795 R4 4.99529 -0.00281 0.00000 -0.01664 -0.01651 4.97879 R5 2.81664 0.00063 0.00000 -0.00227 -0.00228 2.81436 R6 2.08308 0.00104 0.00000 -0.00018 -0.00009 2.08299 R7 4.04474 -0.00536 0.00000 0.06044 0.06027 4.10501 R8 4.62432 -0.00284 0.00000 -0.03123 -0.03112 4.59321 R9 2.66356 0.00075 0.00000 -0.02865 -0.02867 2.63489 R10 2.81663 0.00063 0.00000 -0.00224 -0.00226 2.81436 R11 2.08307 0.00104 0.00000 -0.00017 -0.00008 2.08299 R12 4.04494 -0.00537 0.00000 0.06020 0.06003 4.10497 R13 4.62391 -0.00282 0.00000 -0.03101 -0.03089 4.59302 R14 2.07739 0.00000 0.00000 0.00056 0.00056 2.07795 R15 4.99583 -0.00285 0.00000 -0.01716 -0.01703 4.97880 R16 2.12412 -0.00031 0.00000 0.00000 0.00002 2.12414 R17 2.12757 -0.00001 0.00000 0.00075 0.00075 2.12831 R18 2.87683 -0.00037 0.00000 -0.00061 -0.00057 2.87626 R19 4.59924 -0.00125 0.00000 -0.03702 -0.03696 4.56228 R20 2.12410 -0.00031 0.00000 0.00002 0.00003 2.12414 R21 2.12757 -0.00001 0.00000 0.00074 0.00074 2.12831 R22 4.59957 -0.00125 0.00000 -0.03748 -0.03742 4.56215 R23 4.80279 -0.00223 0.00000 0.03405 0.03388 4.83667 R24 4.80266 -0.00223 0.00000 0.03418 0.03401 4.83667 R25 2.06561 0.00148 0.00000 -0.00208 -0.00213 2.06348 R26 2.69520 0.00018 0.00000 -0.03053 -0.03043 2.66478 R27 2.80890 0.00033 0.00000 0.00157 0.00165 2.81055 R28 2.06560 0.00149 0.00000 -0.00207 -0.00212 2.06348 R29 2.80895 0.00032 0.00000 0.00152 0.00160 2.81055 R30 2.66283 0.00020 0.00000 0.00116 0.00095 2.66378 R31 2.30737 -0.00007 0.00000 -0.00067 -0.00067 2.30671 R32 2.66278 0.00020 0.00000 0.00121 0.00099 2.66378 R33 2.30742 -0.00013 0.00000 -0.00072 -0.00072 2.30671 A1 2.05819 -0.00021 0.00000 0.00347 0.00337 2.06155 A2 2.10051 0.00006 0.00000 0.00642 0.00635 2.10686 A3 2.11442 0.00015 0.00000 -0.01285 -0.01288 2.10154 A4 2.07476 -0.00066 0.00000 0.01586 0.01525 2.09001 A5 2.09570 -0.00003 0.00000 0.00782 0.00748 2.10317 A6 2.02434 -0.00009 0.00000 -0.00202 -0.00249 2.02186 A7 2.07475 -0.00065 0.00000 0.01588 0.01527 2.09002 A8 2.09574 -0.00003 0.00000 0.00778 0.00744 2.10318 A9 2.02435 -0.00009 0.00000 -0.00205 -0.00251 2.02184 A10 2.05817 -0.00022 0.00000 0.00348 0.00337 2.06155 A11 2.11441 0.00015 0.00000 -0.01284 -0.01287 2.10153 A12 2.10054 0.00006 0.00000 0.00639 0.00632 2.10687 A13 1.92165 0.00056 0.00000 0.00277 0.00276 1.92441 A14 1.87729 -0.00030 0.00000 -0.00430 -0.00425 1.87304 A15 1.97789 0.00017 0.00000 0.00298 0.00287 1.98076 A16 1.85636 -0.00027 0.00000 -0.00156 -0.00155 1.85481 A17 1.92008 -0.00030 0.00000 0.00083 0.00093 1.92101 A18 1.90606 0.00010 0.00000 -0.00117 -0.00122 1.90484 A19 1.97788 0.00018 0.00000 0.00301 0.00289 1.98077 A20 1.92167 0.00056 0.00000 0.00276 0.00275 1.92443 A21 1.87726 -0.00030 0.00000 -0.00428 -0.00423 1.87304 A22 1.92010 -0.00030 0.00000 0.00080 0.00090 1.92100 A23 1.90606 0.00010 0.00000 -0.00118 -0.00123 1.90483 A24 1.85636 -0.00027 0.00000 -0.00156 -0.00155 1.85481 A25 2.17450 -0.00047 0.00000 0.02332 0.02231 2.19681 A26 2.09450 -0.00044 0.00000 0.00955 0.00831 2.10281 A27 1.86229 0.00003 0.00000 0.00511 0.00499 1.86728 A28 2.17449 -0.00046 0.00000 0.02334 0.02234 2.19682 A29 1.86233 0.00002 0.00000 0.00508 0.00495 1.86728 A30 2.09456 -0.00043 0.00000 0.00948 0.00823 2.10279 A31 1.90709 -0.00009 0.00000 -0.00376 -0.00357 1.90352 A32 2.35264 0.00000 0.00000 0.00154 0.00143 2.35407 A33 2.02342 0.00009 0.00000 0.00228 0.00217 2.02560 A34 1.90706 -0.00008 0.00000 -0.00372 -0.00354 1.90352 A35 2.35255 0.00001 0.00000 0.00162 0.00151 2.35406 A36 2.02355 0.00007 0.00000 0.00217 0.00206 2.02560 A37 1.88577 0.00011 0.00000 -0.00265 -0.00277 1.88300 D1 -0.63678 -0.00108 0.00000 0.03770 0.03782 -0.59896 D2 2.96142 0.00082 0.00000 -0.01449 -0.01462 2.94680 D3 2.65503 -0.00104 0.00000 0.06076 0.06096 2.71599 D4 -0.02996 0.00086 0.00000 0.00857 0.00852 -0.02144 D5 0.00007 -0.00001 0.00000 -0.00010 -0.00010 -0.00003 D6 -2.99010 0.00004 0.00000 0.02147 0.02131 -2.96879 D7 2.99019 -0.00005 0.00000 -0.02160 -0.02144 2.96876 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 2.76776 0.00131 0.00000 -0.03043 -0.03048 2.73728 D10 -1.49962 0.00112 0.00000 -0.03321 -0.03325 -1.53287 D11 0.60900 0.00115 0.00000 -0.03579 -0.03593 0.57307 D12 -0.81219 -0.00049 0.00000 0.02196 0.02188 -0.79031 D13 1.20361 -0.00068 0.00000 0.01918 0.01912 1.22273 D14 -2.97096 -0.00065 0.00000 0.01660 0.01644 -2.95452 D15 0.63674 0.00108 0.00000 -0.03765 -0.03777 0.59897 D16 -2.65503 0.00105 0.00000 -0.06078 -0.06098 -2.71601 D17 -2.96138 -0.00082 0.00000 0.01446 0.01458 -2.94680 D18 0.03004 -0.00086 0.00000 -0.00868 -0.00864 0.02140 D19 -0.60916 -0.00115 0.00000 0.03605 0.03618 -0.57298 D20 -2.76795 -0.00131 0.00000 0.03071 0.03076 -2.73719 D21 1.49943 -0.00112 0.00000 0.03349 0.03352 1.53295 D22 2.97071 0.00065 0.00000 -0.01626 -0.01610 2.95462 D23 0.81192 0.00049 0.00000 -0.02159 -0.02151 0.79041 D24 -1.20388 0.00069 0.00000 -0.01881 -0.01876 -1.22263 D25 0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00007 D26 2.15978 0.00063 0.00000 0.00621 0.00622 2.16600 D27 -2.09212 0.00019 0.00000 0.00410 0.00415 -2.08797 D28 -2.15950 -0.00063 0.00000 -0.00661 -0.00662 -2.16613 D29 0.00015 0.00000 0.00000 -0.00021 -0.00021 -0.00005 D30 2.03144 -0.00044 0.00000 -0.00232 -0.00228 2.02916 D31 2.09241 -0.00019 0.00000 -0.00452 -0.00457 2.08784 D32 -2.03112 0.00044 0.00000 0.00188 0.00185 -2.02927 D33 0.00017 0.00000 0.00000 -0.00023 -0.00023 -0.00006 D34 0.00008 -0.00001 0.00000 -0.00016 -0.00016 -0.00008 D35 -2.57023 0.00160 0.00000 -0.06625 -0.06690 -2.63713 D36 2.57025 -0.00160 0.00000 0.06609 0.06674 2.63699 D37 -0.00007 0.00001 0.00000 0.00001 0.00001 -0.00006 D38 2.61400 -0.00133 0.00000 0.06647 0.06651 2.68051 D39 -0.53664 -0.00094 0.00000 0.07596 0.07599 -0.46066 D40 0.01242 0.00020 0.00000 -0.00163 -0.00164 0.01078 D41 -3.13822 0.00058 0.00000 0.00786 0.00784 -3.13039 D42 -0.01230 -0.00021 0.00000 0.00162 0.00162 -0.01067 D43 3.13850 -0.00059 0.00000 -0.00805 -0.00803 3.13047 D44 -2.61400 0.00133 0.00000 -0.06636 -0.06640 -2.68039 D45 0.53680 0.00095 0.00000 -0.07603 -0.07605 0.46075 D46 -0.02017 -0.00033 0.00000 0.00272 0.00273 -0.01745 D47 3.12856 -0.00063 0.00000 -0.00477 -0.00475 3.12381 D48 0.02013 0.00033 0.00000 -0.00271 -0.00272 0.01741 D49 -3.12873 0.00063 0.00000 0.00492 0.00490 -3.12383 Item Value Threshold Converged? Maximum Force 0.005367 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.075886 0.001800 NO RMS Displacement 0.019673 0.001200 NO Predicted change in Energy= 8.033388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312292 0.698062 -0.664173 2 6 0 -1.377804 1.354666 0.135678 3 6 0 -1.378340 -1.354599 0.134487 4 6 0 -2.312580 -0.696933 -0.664769 5 1 0 -2.915951 1.255089 -1.395229 6 1 0 -2.916470 -1.253082 -1.396303 7 6 0 -0.974290 0.760412 1.440297 8 1 0 0.035892 1.145765 1.747728 9 1 0 -1.702377 1.129438 2.216286 10 6 0 -0.974541 -0.761640 1.439612 11 1 0 0.035534 -1.147588 1.746641 12 1 0 -1.702703 -1.131121 2.215314 13 1 0 -1.217762 -2.440061 0.029678 14 1 0 -1.216781 2.440151 0.031797 15 6 0 0.285622 -0.704831 -1.101528 16 1 0 -0.068424 -1.344212 -1.912818 17 6 0 0.285905 0.705307 -1.100934 18 1 0 -0.067819 1.345524 -1.911704 19 6 0 1.413732 -1.139943 -0.235479 20 6 0 1.414138 1.139238 -0.234447 21 8 0 2.063183 -0.000699 0.281578 22 8 0 1.872344 -2.218990 0.104133 23 8 0 1.873111 2.217819 0.106156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394331 0.000000 3 C 2.392392 2.709265 0.000000 4 C 1.394995 2.392401 1.394324 0.000000 5 H 1.099603 2.172438 3.393339 2.169797 0.000000 6 H 2.169794 3.393348 2.172433 1.099603 2.508171 7 C 2.494581 1.489293 2.518267 2.888975 3.472026 8 H 3.395832 2.154270 3.294604 3.838098 4.313178 9 H 2.975756 2.117783 3.257196 3.465322 3.812032 10 C 2.888982 2.518257 1.489297 2.494585 3.984042 11 H 3.838064 3.294541 2.154283 3.395825 4.935126 12 H 3.465394 3.257235 2.117781 2.975794 4.494662 13 H 3.395179 3.799580 1.102270 2.172413 4.309100 14 H 2.172416 1.102269 3.799575 3.395184 2.515542 15 C 2.984719 2.922190 2.172257 2.634668 3.765318 16 H 3.280996 3.632458 2.430523 2.648175 3.890074 17 C 2.634660 2.172280 2.922188 2.984735 3.262016 18 H 2.648245 2.430621 3.632495 3.281072 2.895994 19 C 4.176757 3.762115 2.824645 3.777030 5.082062 20 C 3.776980 2.824596 3.762083 4.176737 4.484474 21 O 4.530728 3.701175 3.701183 4.530741 5.401894 22 O 5.158552 4.830681 3.363783 4.519011 6.102875 23 O 4.518923 3.363681 4.830622 5.158500 5.110393 6 7 8 9 10 6 H 0.000000 7 C 3.984033 0.000000 8 H 4.935163 1.124046 0.000000 9 H 4.494576 1.126255 1.800387 0.000000 10 C 3.472033 1.522052 2.180391 2.170056 0.000000 11 H 4.313184 2.180379 2.293353 2.902714 1.124044 12 H 3.812071 2.170053 2.902681 2.260558 1.126255 13 H 2.515542 3.506017 4.169112 4.213956 2.205486 14 H 4.309104 2.205493 2.487779 2.593408 3.506007 15 C 3.262034 3.192991 3.406660 4.280722 2.837011 16 H 2.895938 4.061209 4.428370 5.083133 3.521253 17 C 3.765333 2.837073 2.893334 3.890642 3.192966 18 H 3.890142 3.521358 3.666347 4.445084 4.061232 19 C 4.484525 3.481699 3.325059 4.568521 2.941580 20 C 5.082054 2.941576 2.414254 3.964701 3.481609 21 O 5.401916 3.338887 2.752069 4.381752 3.338839 22 O 5.110482 4.331916 4.170795 5.334022 3.465851 23 O 6.102837 3.465785 2.686900 4.292009 4.331790 11 12 13 14 15 11 H 0.000000 12 H 1.800388 0.000000 13 H 2.487810 2.593357 0.000000 14 H 4.169035 4.214006 4.880213 0.000000 15 C 2.893206 3.890579 2.559456 3.665045 0.000000 16 H 3.666211 4.444969 2.509014 4.407000 1.091947 17 C 3.406550 4.280716 3.665057 2.559458 1.410139 18 H 4.428292 5.083197 4.407038 2.509087 2.232770 19 C 2.414185 3.964674 2.947097 4.450631 1.487278 20 C 3.324881 4.568431 4.450623 2.947031 2.329371 21 O 2.751931 4.381676 4.096162 4.096133 2.359768 22 O 2.686932 4.292028 3.098898 5.590664 2.502795 23 O 4.170593 5.333891 5.590635 3.098773 3.538433 16 17 18 19 20 16 H 0.000000 17 C 2.232764 0.000000 18 H 2.689736 1.091946 0.000000 19 C 2.247661 2.329369 3.343990 0.000000 20 C 3.344016 1.487281 2.247652 2.279182 0.000000 21 O 3.341279 2.359767 3.341253 1.409614 1.409610 22 O 2.932560 3.538431 4.531401 1.220657 3.406213 23 O 4.531433 2.502795 2.932553 3.406217 1.220657 21 22 23 21 O 0.000000 22 O 2.233544 0.000000 23 O 2.233546 4.436810 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 -2.304642 0.697427 -0.662291 2 6 0 -1.368802 1.354604 0.135506 3 6 0 -1.368743 -1.354661 0.135559 4 6 0 -2.304625 -0.697568 -0.662246 5 1 0 -2.909793 1.253986 -1.392470 6 1 0 -2.909762 -1.254186 -1.392391 7 6 0 -0.962714 0.761038 1.439639 8 1 0 0.047958 1.146753 1.745000 9 1 0 -1.689427 1.130260 2.216821 10 6 0 -0.962631 -0.761014 1.439653 11 1 0 0.048103 -1.146599 1.744966 12 1 0 -1.689257 -1.130298 2.216888 13 1 0 -1.208123 -2.440137 0.030948 14 1 0 -1.208213 2.440076 0.030825 15 6 0 0.292757 -0.705097 -1.103869 16 1 0 -0.062669 -1.344928 -1.914200 17 6 0 0.292729 0.705042 -1.103923 18 1 0 -0.062654 1.344808 -1.914323 19 6 0 1.422583 -1.139563 -0.239736 20 6 0 1.422489 1.139619 -0.239752 21 8 0 2.072751 0.000061 0.275580 22 8 0 1.882068 -2.218353 0.099512 23 8 0 1.881861 2.218457 0.099496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195927 0.8826886 0.6769596 Standard basis: VSTO-3G (5D, 7F) There are 62 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. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.9069981122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.575386 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.358456 Diff=-0.129D+02 RMSDP= 0.526D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.258154 Diff=-0.900D+00 RMSDP= 0.258D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= -1.406527 Diff=-0.148D+00 RMSDP= 0.549D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.368978 Diff= 0.375D-01 RMSDP= 0.366D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -1.371209 Diff=-0.223D-02 RMSDP= 0.558D-03. It= 7 PL= 0.260D-03 DiagD=F ESCF= -1.374704 Diff=-0.349D-02 RMSDP= 0.132D-03. It= 8 PL= 0.240D-03 DiagD=F ESCF= -1.373496 Diff= 0.121D-02 RMSDP= 0.100D-03. 3-point extrapolation. It= 9 PL= 0.172D-03 DiagD=F ESCF= -1.373652 Diff=-0.157D-03 RMSDP= 0.267D-03. It= 10 PL= 0.672D-03 DiagD=F ESCF= -1.373718 Diff=-0.654D-04 RMSDP= 0.114D-03. It= 11 PL= 0.175D-03 DiagD=F ESCF= -1.373586 Diff= 0.132D-03 RMSDP= 0.870D-04. It= 12 PL= 0.140D-03 DiagD=F ESCF= -1.373704 Diff=-0.118D-03 RMSDP= 0.297D-03. It= 13 PL= 0.314D-04 DiagD=F ESCF= -1.374474 Diff=-0.771D-03 RMSDP= 0.597D-05. It= 14 PL= 0.160D-04 DiagD=F ESCF= -1.373864 Diff= 0.611D-03 RMSDP= 0.481D-05. It= 15 PL= 0.560D-05 DiagD=F ESCF= -1.373864 Diff=-0.361D-06 RMSDP= 0.481D-05. It= 16 PL= 0.388D-05 DiagD=F ESCF= -1.373864 Diff=-0.303D-06 RMSDP= 0.222D-05. 3-point extrapolation. It= 17 PL= 0.332D-05 DiagD=F ESCF= -1.373864 Diff=-0.161D-07 RMSDP= 0.167D-05. It= 18 PL= 0.992D-05 DiagD=F ESCF= -1.373865 Diff=-0.415D-06 RMSDP= 0.775D-05. It= 19 PL= 0.382D-05 DiagD=F ESCF= -1.373865 Diff=-0.448D-06 RMSDP= 0.186D-05. It= 20 PL= 0.201D-05 DiagD=F ESCF= -1.373864 Diff= 0.834D-06 RMSDP= 0.142D-05. 3-point extrapolation. It= 21 PL= 0.184D-05 DiagD=F ESCF= -1.373864 Diff=-0.315D-07 RMSDP= 0.423D-05. It= 22 PL= 0.813D-05 DiagD=F ESCF= -1.373864 Diff=-0.105D-07 RMSDP= 0.159D-05. It= 23 PL= 0.192D-05 DiagD=F ESCF= -1.373864 Diff= 0.216D-07 RMSDP= 0.121D-05. It= 24 PL= 0.172D-05 DiagD=F ESCF= -1.373864 Diff=-0.227D-07 RMSDP= 0.398D-05. It= 25 PL= 0.792D-06 DiagD=F ESCF= -1.373864 Diff=-0.139D-06 RMSDP= 0.707D-07. It= 26 PL= 0.401D-06 DiagD=F ESCF= -1.373864 Diff= 0.109D-06 RMSDP= 0.630D-07. Energy= -0.050489573076 NIter= 27. Dipole moment= -2.069346 -0.000066 -0.704623 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129772 0.002149657 -0.000188429 2 6 0.000012026 0.000500453 -0.000329335 3 6 0.000018318 -0.000503713 -0.000317506 4 6 0.000126699 -0.002144361 -0.000196671 5 1 -0.000124136 0.000024958 0.000108039 6 1 -0.000124752 -0.000025300 0.000108379 7 6 -0.000025666 -0.000074008 0.000236795 8 1 -0.000005042 -0.000055109 0.000010350 9 1 0.000025422 0.000009454 -0.000018428 10 6 -0.000028659 0.000074195 0.000238375 11 1 -0.000005081 0.000053142 0.000010273 12 1 0.000025722 -0.000009341 -0.000018014 13 1 -0.000079499 -0.000016585 -0.000002361 14 1 -0.000079481 0.000016904 -0.000001553 15 6 -0.000069286 0.000504457 -0.000095780 16 1 -0.000353953 -0.000397928 -0.000074664 17 6 -0.000069785 -0.000503385 -0.000086851 18 1 -0.000358690 0.000397950 -0.000071844 19 6 0.000453443 -0.000590704 0.000506132 20 6 0.000455447 0.000590440 0.000500364 21 8 0.000153961 -0.000001257 -0.000055546 22 8 -0.000038404 0.000110735 -0.000131284 23 8 -0.000038377 -0.000110655 -0.000130441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149657 RMS 0.000435126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002202961 RMS 0.000257241 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05430 0.00107 0.00261 0.00843 0.00988 Eigenvalues --- 0.01022 0.01297 0.01338 0.01773 0.02015 Eigenvalues --- 0.02123 0.02357 0.02553 0.02680 0.02971 Eigenvalues --- 0.03963 0.04197 0.04226 0.04353 0.04701 Eigenvalues --- 0.06889 0.07765 0.08335 0.08402 0.08439 Eigenvalues --- 0.08717 0.09209 0.10203 0.10339 0.10693 Eigenvalues --- 0.10981 0.11132 0.12304 0.13181 0.17365 Eigenvalues --- 0.17423 0.19292 0.19600 0.25073 0.28036 Eigenvalues --- 0.30384 0.30840 0.31715 0.31947 0.32135 Eigenvalues --- 0.33780 0.35349 0.35815 0.35907 0.36692 Eigenvalues --- 0.37546 0.37570 0.39848 0.40042 0.40404 Eigenvalues --- 0.43145 0.44672 0.50247 0.51901 0.61769 Eigenvalues --- 0.71153 1.17509 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11876 0.09734 0.00163 0.13214 -0.01384 R6 R7 R8 R9 R10 1 -0.01660 0.40907 0.12743 -0.11876 -0.01386 R11 R12 R13 R14 R15 1 -0.01661 0.40924 0.12740 0.00163 0.13239 R16 R17 R18 R19 R20 1 0.00243 -0.00025 0.00723 0.04605 0.00243 R21 R22 R23 R24 R25 1 -0.00025 0.04602 0.22207 0.22196 -0.01565 R26 R27 R28 R29 R30 1 -0.12432 0.00458 -0.01564 0.00457 0.00268 R31 R32 R33 A1 A2 1 -0.00234 0.00268 -0.00234 0.01089 0.02048 A3 A4 A5 A6 A7 1 -0.03502 0.04978 0.01827 0.00437 0.04979 A8 A9 A10 A11 A12 1 0.01826 0.00439 0.01092 -0.03503 0.02047 A13 A14 A15 A16 A17 1 -0.00678 -0.00720 0.00774 0.00774 0.00131 A18 A19 A20 A21 A22 1 -0.00293 0.00772 -0.00679 -0.00718 0.00133 A23 A24 A25 A26 A27 1 -0.00292 0.00772 0.05575 0.02168 0.01972 A28 A29 A30 A31 A32 1 0.05574 0.01973 0.02169 -0.01286 0.00574 A33 A34 A35 A36 A37 1 0.00712 -0.01286 0.00575 0.00711 -0.01270 D1 D2 D3 D4 D5 1 0.12486 -0.08134 0.15211 -0.05409 0.00002 D6 D7 D8 D9 D10 1 0.02144 -0.02142 -0.00001 -0.11743 -0.11578 D11 D12 D13 D14 D15 1 -0.11962 0.08199 0.08365 0.07980 -0.12489 D16 D17 D18 D19 D20 1 -0.15211 0.08136 0.05414 0.11964 0.11744 D21 D22 D23 D24 D25 1 0.11581 -0.07983 -0.08203 -0.08366 0.00000 D26 D27 D28 D29 D30 1 -0.00223 0.00615 0.00222 -0.00002 0.00837 D31 D32 D33 D34 D35 1 -0.00617 -0.00840 -0.00002 0.00000 -0.19852 D36 D37 D38 D39 D40 1 0.19853 0.00001 0.16624 0.15836 -0.03129 D41 D42 D43 D44 D45 1 -0.03917 0.03127 0.03914 -0.16623 -0.15837 D46 D47 D48 D49 1 0.05110 0.05731 -0.05109 -0.05730 RFO step: Lambda0=1.004310832D-06 Lambda=-2.67768092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264921 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 -0.00002 0.00000 0.00009 0.00009 2.63499 R2 2.63616 0.00220 0.00000 0.00312 0.00312 2.63928 R3 2.07795 0.00001 0.00000 -0.00022 -0.00022 2.07773 R4 4.97879 0.00013 0.00000 -0.00069 -0.00069 4.97810 R5 2.81436 0.00030 0.00000 0.00088 0.00088 2.81524 R6 2.08299 -0.00012 0.00000 -0.00001 -0.00001 2.08298 R7 4.10501 -0.00001 0.00000 -0.00311 -0.00311 4.10191 R8 4.59321 -0.00042 0.00000 -0.01246 -0.01246 4.58075 R9 2.63489 -0.00001 0.00000 0.00008 0.00008 2.63497 R10 2.81436 0.00029 0.00000 0.00086 0.00086 2.81522 R11 2.08299 -0.00012 0.00000 -0.00002 -0.00002 2.08297 R12 4.10497 -0.00001 0.00000 -0.00270 -0.00269 4.10228 R13 4.59302 -0.00042 0.00000 -0.01209 -0.01209 4.58093 R14 2.07795 0.00001 0.00000 -0.00022 -0.00022 2.07773 R15 4.97880 0.00013 0.00000 -0.00052 -0.00052 4.97828 R16 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R17 2.12831 -0.00003 0.00000 -0.00020 -0.00020 2.12812 R18 2.87626 0.00022 0.00000 0.00002 0.00002 2.87628 R19 4.56228 0.00007 0.00000 0.00379 0.00379 4.56607 R20 2.12414 0.00000 0.00000 -0.00005 -0.00005 2.12408 R21 2.12831 -0.00003 0.00000 -0.00020 -0.00020 2.12812 R22 4.56215 0.00007 0.00000 0.00392 0.00391 4.56606 R23 4.83667 0.00023 0.00000 0.00107 0.00107 4.83774 R24 4.83667 0.00023 0.00000 0.00076 0.00076 4.83743 R25 2.06348 0.00059 0.00000 0.00104 0.00104 2.06452 R26 2.66478 0.00027 0.00000 -0.00009 -0.00009 2.66469 R27 2.81055 0.00064 0.00000 0.00159 0.00159 2.81214 R28 2.06348 0.00059 0.00000 0.00106 0.00106 2.06453 R29 2.81055 0.00064 0.00000 0.00162 0.00162 2.81217 R30 2.66378 0.00023 0.00000 0.00008 0.00008 2.66386 R31 2.30671 -0.00015 0.00000 -0.00030 -0.00030 2.30641 R32 2.66378 0.00023 0.00000 0.00007 0.00007 2.66384 R33 2.30671 -0.00015 0.00000 -0.00030 -0.00030 2.30640 A1 2.06155 -0.00010 0.00000 -0.00001 -0.00001 2.06154 A2 2.10686 0.00005 0.00000 0.00092 0.00092 2.10778 A3 2.10154 0.00007 0.00000 -0.00031 -0.00031 2.10123 A4 2.09001 -0.00014 0.00000 -0.00090 -0.00090 2.08911 A5 2.10317 0.00002 0.00000 -0.00029 -0.00029 2.10288 A6 2.02186 0.00014 0.00000 0.00036 0.00035 2.02221 A7 2.09002 -0.00014 0.00000 -0.00088 -0.00088 2.08914 A8 2.10318 0.00002 0.00000 -0.00028 -0.00028 2.10289 A9 2.02184 0.00014 0.00000 0.00039 0.00039 2.02223 A10 2.06155 -0.00010 0.00000 0.00000 0.00000 2.06154 A11 2.10153 0.00007 0.00000 -0.00031 -0.00031 2.10122 A12 2.10687 0.00005 0.00000 0.00092 0.00092 2.10778 A13 1.92441 -0.00008 0.00000 -0.00032 -0.00032 1.92409 A14 1.87304 -0.00007 0.00000 0.00005 0.00005 1.87309 A15 1.98076 0.00025 0.00000 0.00048 0.00048 1.98124 A16 1.85481 0.00005 0.00000 0.00026 0.00026 1.85506 A17 1.92101 -0.00013 0.00000 -0.00080 -0.00080 1.92021 A18 1.90484 -0.00003 0.00000 0.00036 0.00036 1.90520 A19 1.98077 0.00025 0.00000 0.00047 0.00047 1.98124 A20 1.92443 -0.00008 0.00000 -0.00034 -0.00034 1.92409 A21 1.87304 -0.00007 0.00000 0.00006 0.00006 1.87310 A22 1.92100 -0.00013 0.00000 -0.00078 -0.00078 1.92021 A23 1.90483 -0.00003 0.00000 0.00036 0.00036 1.90520 A24 1.85481 0.00005 0.00000 0.00025 0.00025 1.85506 A25 2.19681 0.00006 0.00000 0.00225 0.00225 2.19907 A26 2.10281 -0.00007 0.00000 -0.00107 -0.00107 2.10174 A27 1.86728 -0.00001 0.00000 0.00001 0.00001 1.86729 A28 2.19682 0.00006 0.00000 0.00221 0.00221 2.19904 A29 1.86728 -0.00001 0.00000 0.00000 0.00000 1.86728 A30 2.10279 -0.00007 0.00000 -0.00107 -0.00108 2.10171 A31 1.90352 -0.00007 0.00000 -0.00024 -0.00024 1.90328 A32 2.35407 -0.00002 0.00000 -0.00035 -0.00035 2.35372 A33 2.02560 0.00009 0.00000 0.00059 0.00058 2.02618 A34 1.90352 -0.00007 0.00000 -0.00024 -0.00024 1.90328 A35 2.35406 -0.00002 0.00000 -0.00035 -0.00036 2.35371 A36 2.02560 0.00009 0.00000 0.00059 0.00059 2.02619 A37 1.88300 0.00015 0.00000 0.00048 0.00048 1.88349 D1 -0.59896 0.00011 0.00000 -0.00063 -0.00063 -0.59958 D2 2.94680 0.00001 0.00000 0.00166 0.00166 2.94846 D3 2.71599 -0.00003 0.00000 -0.00450 -0.00450 2.71149 D4 -0.02144 -0.00012 0.00000 -0.00221 -0.00221 -0.02365 D5 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D6 -2.96879 -0.00014 0.00000 -0.00398 -0.00398 -2.97277 D7 2.96876 0.00014 0.00000 0.00404 0.00404 2.97279 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 2.73728 -0.00004 0.00000 -0.00025 -0.00025 2.73703 D10 -1.53287 -0.00007 0.00000 -0.00008 -0.00008 -1.53295 D11 0.57307 0.00000 0.00000 0.00070 0.00070 0.57377 D12 -0.79031 0.00002 0.00000 -0.00256 -0.00256 -0.79287 D13 1.22273 0.00000 0.00000 -0.00240 -0.00240 1.22033 D14 -2.95452 0.00007 0.00000 -0.00161 -0.00161 -2.95613 D15 0.59897 -0.00011 0.00000 0.00056 0.00056 0.59953 D16 -2.71601 0.00003 0.00000 0.00448 0.00448 -2.71153 D17 -2.94680 -0.00001 0.00000 -0.00153 -0.00153 -2.94834 D18 0.02140 0.00012 0.00000 0.00239 0.00239 0.02379 D19 -0.57298 0.00000 0.00000 -0.00069 -0.00069 -0.57367 D20 -2.73719 0.00004 0.00000 0.00025 0.00025 -2.73694 D21 1.53295 0.00007 0.00000 0.00010 0.00010 1.53305 D22 2.95462 -0.00007 0.00000 0.00144 0.00144 2.95606 D23 0.79041 -0.00002 0.00000 0.00238 0.00238 0.79279 D24 -1.22263 0.00000 0.00000 0.00223 0.00223 -1.22040 D25 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D26 2.16600 -0.00002 0.00000 -0.00069 -0.00069 2.16531 D27 -2.08797 -0.00005 0.00000 -0.00063 -0.00063 -2.08860 D28 -2.16613 0.00002 0.00000 0.00069 0.00069 -2.16543 D29 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D30 2.02916 -0.00003 0.00000 0.00006 0.00006 2.02922 D31 2.08784 0.00005 0.00000 0.00063 0.00063 2.08847 D32 -2.02927 0.00003 0.00000 -0.00007 -0.00007 -2.02934 D33 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D34 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D35 -2.63713 0.00006 0.00000 -0.00185 -0.00186 -2.63899 D36 2.63699 -0.00006 0.00000 0.00192 0.00192 2.63891 D37 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D38 2.68051 -0.00005 0.00000 0.00236 0.00236 2.68287 D39 -0.46066 0.00006 0.00000 0.00537 0.00537 -0.45529 D40 0.01078 -0.00004 0.00000 -0.00059 -0.00059 0.01019 D41 -3.13039 0.00006 0.00000 0.00242 0.00242 -3.12796 D42 -0.01067 0.00004 0.00000 0.00043 0.00043 -0.01024 D43 3.13047 -0.00006 0.00000 -0.00256 -0.00256 3.12791 D44 -2.68039 0.00005 0.00000 -0.00240 -0.00240 -2.68279 D45 0.46075 -0.00005 0.00000 -0.00539 -0.00539 0.45536 D46 -0.01745 0.00006 0.00000 0.00085 0.00085 -0.01660 D47 3.12381 -0.00002 0.00000 -0.00152 -0.00153 3.12228 D48 0.01741 -0.00006 0.00000 -0.00079 -0.00079 0.01662 D49 -3.12383 0.00002 0.00000 0.00157 0.00157 -3.12226 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.009162 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-1.289429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312125 0.698877 -0.665618 2 6 0 -1.377689 1.355472 0.134385 3 6 0 -1.378335 -1.355468 0.133254 4 6 0 -2.312444 -0.697771 -0.666207 5 1 0 -2.918631 1.255559 -1.394404 6 1 0 -2.919202 -1.253558 -1.395467 7 6 0 -0.975667 0.760386 1.439618 8 1 0 0.034656 1.144842 1.747594 9 1 0 -1.703991 1.129811 2.215043 10 6 0 -0.975988 -0.761675 1.438966 11 1 0 0.034191 -1.146828 1.746550 12 1 0 -1.704417 -1.131458 2.214122 13 1 0 -1.219006 -2.441182 0.029261 14 1 0 -1.217956 2.441225 0.031378 15 6 0 0.286132 -0.704778 -1.099085 16 1 0 -0.070842 -1.346467 -1.908009 17 6 0 0.286362 0.705313 -1.098451 18 1 0 -0.070326 1.347824 -1.906855 19 6 0 1.416789 -1.140134 -0.235033 20 6 0 1.417204 1.139510 -0.234032 21 8 0 2.067616 -0.000651 0.279872 22 8 0 1.877095 -2.219212 0.101601 23 8 0 1.877901 2.218134 0.103517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394379 0.000000 3 C 2.393845 2.710940 0.000000 4 C 1.396648 2.393850 1.394368 0.000000 5 H 1.099488 2.172943 3.394659 2.170998 0.000000 6 H 2.170996 3.394664 2.172934 1.099489 2.509118 7 C 2.494378 1.489759 2.519040 2.889237 3.471597 8 H 3.395565 2.154421 3.294569 3.838038 4.313504 9 H 2.975524 2.118144 3.258298 3.465815 3.810417 10 C 2.889247 2.519048 1.489750 2.494384 3.983852 11 H 3.838018 3.294539 2.154411 3.395548 4.935202 12 H 3.465883 3.258355 2.118141 2.975580 4.493733 13 H 3.396724 3.801422 1.102259 2.172272 4.310620 14 H 2.172276 1.102263 3.801444 3.396737 2.516139 15 C 2.984808 2.921366 2.170831 2.634394 3.768375 16 H 3.278768 3.630385 2.424124 2.643418 3.891560 17 C 2.634296 2.170635 2.921494 2.984840 3.265324 18 H 2.643380 2.424029 3.630526 3.278835 2.895507 19 C 4.179972 3.764788 2.827495 3.780050 5.087176 20 C 3.779989 2.827331 3.764950 4.180030 4.489922 21 O 4.534911 3.705450 3.705618 4.534971 5.407765 22 O 5.162696 4.834569 3.368216 4.522892 6.108278 23 O 4.522834 3.368087 4.834728 5.162748 5.116351 6 7 8 9 10 6 H 0.000000 7 C 3.983842 0.000000 8 H 4.935224 1.124015 0.000000 9 H 4.493659 1.126150 1.800452 0.000000 10 C 3.471605 1.522061 2.179784 2.170254 0.000000 11 H 4.313490 2.179790 2.291670 2.902386 1.124016 12 H 3.810478 2.170255 2.902338 2.261270 1.126151 13 H 2.516141 3.506901 4.169400 4.214836 2.206143 14 H 4.310632 2.206142 2.488985 2.593151 3.506910 15 C 3.265451 3.191215 3.404103 4.278990 2.835116 16 H 2.895598 4.057603 4.425063 5.079241 3.516178 17 C 3.768426 2.835056 2.890763 3.888566 3.191247 18 H 3.891632 3.516192 3.661588 4.439193 4.057675 19 C 4.490022 3.484290 3.325991 4.571082 2.944636 20 C 5.087251 2.944600 2.416259 3.967357 3.484364 21 O 5.407854 3.344512 2.756680 4.387237 3.344574 22 O 5.116460 4.336651 4.173815 5.339173 3.471749 23 O 6.108339 3.471750 2.693046 4.298016 4.336746 11 12 13 14 15 11 H 0.000000 12 H 1.800449 0.000000 13 H 2.488963 2.593186 0.000000 14 H 4.169390 4.214865 4.882407 0.000000 15 C 2.890765 3.888661 2.560020 3.665728 0.000000 16 H 3.661515 4.439230 2.503936 4.407233 1.092499 17 C 3.404122 4.279026 3.665828 2.559858 1.410091 18 H 4.425108 5.079326 4.407332 2.503862 2.234442 19 C 2.416256 3.967413 2.951270 4.454098 1.488122 20 C 3.326075 4.571135 4.454243 2.951097 2.330029 21 O 2.756752 4.387286 4.101326 4.101157 2.360297 22 O 2.692984 4.298044 3.104890 5.594993 2.503262 23 O 4.173942 5.339235 5.595138 3.104723 3.538841 16 17 18 19 20 16 H 0.000000 17 C 2.234453 0.000000 18 H 2.694291 1.092504 0.000000 19 C 2.248215 2.330028 3.346108 0.000000 20 C 3.346126 1.488136 2.248217 2.279644 0.000000 21 O 3.342311 2.360302 3.342298 1.409654 1.409645 22 O 2.931667 3.538842 4.533221 1.220497 3.406635 23 O 4.533235 2.503268 2.931660 3.406641 1.220497 21 22 23 21 O 0.000000 22 O 2.233852 0.000000 23 O 2.233853 4.437347 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 2.305546 -0.698446 -0.663715 2 6 0 1.369904 -1.355502 0.134497 3 6 0 1.370172 1.355438 0.134491 4 6 0 2.305671 0.698203 -0.663724 5 1 0 2.913315 -1.254741 -1.391744 6 1 0 2.913535 1.254377 -1.391766 7 6 0 0.965679 -0.761013 1.439321 8 1 0 -0.045090 -1.145738 1.745496 9 1 0 1.692793 -1.130658 2.215776 10 6 0 0.965786 0.761047 1.439300 11 1 0 -0.044945 1.145932 1.745403 12 1 0 1.692903 1.130611 2.215793 13 1 0 1.210859 2.441172 0.030688 14 1 0 1.210491 -2.441235 0.030781 15 6 0 -0.292200 0.705026 -1.100821 16 1 0 0.065998 1.347101 -1.908898 17 6 0 -0.292232 -0.705064 -1.100772 18 1 0 0.065859 -1.347191 -1.908862 19 6 0 -1.424320 1.139866 -0.238427 20 6 0 -1.424417 -1.139778 -0.238372 21 8 0 -2.075823 0.000079 0.274947 22 8 0 -1.885324 2.218741 0.097905 23 8 0 -1.885511 -2.218606 0.097981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198130 0.8812799 0.6757819 Standard basis: VSTO-3G (5D, 7F) There are 62 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. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7633990187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.280914 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.982753 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.556D-01 DiagD=T ESCF= 7.979966 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.271963 Diff=-0.113D+02 RMSDP= 0.582D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.199669 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318920 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.367D-02 DiagD=F ESCF= -1.458494 Diff=-0.140D+00 RMSDP= 0.295D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373245 Diff= 0.852D-01 RMSDP= 0.187D-03. It= 9 PL= 0.852D-03 DiagD=F ESCF= -1.373890 Diff=-0.645D-03 RMSDP= 0.239D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374570 Diff=-0.680D-03 RMSDP= 0.353D-04. It= 11 PL= 0.899D-04 DiagD=F ESCF= -1.374212 Diff= 0.358D-03 RMSDP= 0.218D-04. It= 12 PL= 0.671D-04 DiagD=F ESCF= -1.374220 Diff=-0.795D-05 RMSDP= 0.357D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374234 Diff=-0.138D-04 RMSDP= 0.630D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374227 Diff= 0.663D-05 RMSDP= 0.419D-05. It= 15 PL= 0.739D-05 DiagD=F ESCF= -1.374228 Diff=-0.270D-06 RMSDP= 0.828D-05. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.374228 Diff=-0.682D-06 RMSDP= 0.120D-05. It= 17 PL= 0.210D-05 DiagD=F ESCF= -1.374228 Diff= 0.367D-06 RMSDP= 0.750D-06. It= 18 PL= 0.136D-05 DiagD=F ESCF= -1.374228 Diff=-0.879D-08 RMSDP= 0.144D-05. It= 19 PL= 0.332D-06 DiagD=F ESCF= -1.374228 Diff=-0.210D-07 RMSDP= 0.235D-06. 4-point extrapolation. It= 20 PL= 0.421D-06 DiagD=F ESCF= -1.374228 Diff= 0.106D-07 RMSDP= 0.151D-06. It= 21 PL= 0.341D-06 DiagD=F ESCF= -1.374228 Diff= 0.762D-09 RMSDP= 0.698D-06. It= 22 PL= 0.243D-06 DiagD=F ESCF= -1.374228 Diff=-0.530D-08 RMSDP= 0.610D-07. Energy= -0.050502933620 NIter= 23. Dipole moment= 2.073549 -0.000117 -0.700044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006508 0.000223845 0.000045684 2 6 -0.000120180 0.000021635 -0.000017569 3 6 -0.000111057 -0.000018821 -0.000023966 4 6 0.000006639 -0.000223382 0.000043954 5 1 0.000000587 0.000004393 0.000007578 6 1 0.000000877 -0.000004294 0.000007428 7 6 0.000019139 0.000009808 -0.000043685 8 1 0.000004486 0.000005913 0.000004317 9 1 -0.000004716 0.000001663 -0.000008566 10 6 0.000018687 -0.000009802 -0.000042345 11 1 0.000004515 -0.000005340 0.000004499 12 1 -0.000004835 -0.000001508 -0.000008755 13 1 -0.000018380 0.000015197 0.000020127 14 1 -0.000017577 -0.000016690 0.000019641 15 6 0.000088532 0.000106731 0.000055564 16 1 -0.000009281 -0.000010339 -0.000015209 17 6 0.000095958 -0.000107843 0.000049730 18 1 -0.000008367 0.000010051 -0.000015376 19 6 0.000035458 0.000026929 -0.000075910 20 6 0.000033824 -0.000027999 -0.000076532 21 8 0.000010852 -0.000000474 0.000013888 22 8 -0.000015839 -0.000015271 0.000027688 23 8 -0.000015830 0.000015598 0.000027815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223845 RMS 0.000054436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189449 RMS 0.000031153 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.05365 0.00108 0.00261 0.00843 0.01015 Eigenvalues --- 0.01117 0.01297 0.01338 0.01773 0.02015 Eigenvalues --- 0.02043 0.02399 0.02648 0.02680 0.02971 Eigenvalues --- 0.03963 0.04197 0.04226 0.04407 0.04705 Eigenvalues --- 0.06889 0.07765 0.08199 0.08402 0.08437 Eigenvalues --- 0.08716 0.09196 0.10093 0.10342 0.10694 Eigenvalues --- 0.10980 0.11135 0.12304 0.13181 0.17365 Eigenvalues --- 0.17423 0.19301 0.19600 0.25072 0.28018 Eigenvalues --- 0.30384 0.30840 0.31713 0.31946 0.32135 Eigenvalues --- 0.33780 0.35337 0.35816 0.35904 0.36692 Eigenvalues --- 0.37447 0.37543 0.39855 0.40042 0.40404 Eigenvalues --- 0.43125 0.44673 0.50146 0.51902 0.61767 Eigenvalues --- 0.71055 1.17509 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11844 0.09766 0.00148 0.12877 -0.01316 R6 R7 R8 R9 R10 1 -0.01633 0.40548 0.10340 -0.11851 -0.01324 R11 R12 R13 R14 R15 1 -0.01637 0.40689 0.10432 0.00149 0.12959 R16 R17 R18 R19 R20 1 0.00234 -0.00049 0.00705 0.05458 0.00236 R21 R22 R23 R24 R25 1 -0.00048 0.05490 0.22509 0.22404 -0.01615 R26 R27 R28 R29 R30 1 -0.12500 0.00528 -0.01612 0.00535 0.00246 R31 R32 R33 A1 A2 1 -0.00251 0.00241 -0.00251 0.01092 0.02186 A3 A4 A5 A6 A7 1 -0.03528 0.04908 0.01767 0.00462 0.04916 A8 A9 A10 A11 A12 1 0.01770 0.00471 0.01096 -0.03529 0.02185 A13 A14 A15 A16 A17 1 -0.00702 -0.00687 0.00782 0.00787 0.00000 A18 A19 A20 A21 A22 1 -0.00185 0.00779 -0.00706 -0.00685 0.00007 A23 A24 A25 A26 A27 1 -0.00183 0.00783 0.06064 0.02077 0.01975 A28 A29 A30 A31 A32 1 0.06054 0.01974 0.02074 -0.01298 0.00537 A33 A34 A35 A36 A37 1 0.00761 -0.01299 0.00535 0.00765 -0.01253 D1 D2 D3 D4 D5 1 0.12356 -0.07829 0.14371 -0.05814 0.00017 D6 D7 D8 D9 D10 1 0.01435 -0.01416 0.00002 -0.11812 -0.11626 D11 D12 D13 D14 D15 1 -0.11847 0.07705 0.07891 0.07670 -0.12378 D16 D17 D18 D19 D20 1 -0.14379 0.07871 0.05871 0.11854 0.11817 D21 D22 D23 D24 D25 1 0.11635 -0.07724 -0.07762 -0.07943 0.00000 D26 D27 D28 D29 D30 1 -0.00351 0.00491 0.00348 -0.00003 0.00839 D31 D32 D33 D34 D35 1 -0.00495 -0.00846 -0.00003 -0.00011 -0.20719 D36 D37 D38 D39 D40 1 0.20732 0.00024 0.17557 0.17361 -0.03176 D41 D42 D43 D44 D45 1 -0.03372 0.03135 0.03330 -0.17563 -0.17368 D46 D47 D48 D49 1 0.05161 0.05316 -0.05146 -0.05300 RFO step: Lambda0=1.704147013D-07 Lambda=-6.67579733D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055182 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00010 0.00000 -0.00003 -0.00003 2.63497 R2 2.63928 0.00019 0.00000 0.00016 0.00016 2.63945 R3 2.07773 0.00000 0.00000 -0.00002 -0.00002 2.07771 R4 4.97810 0.00009 0.00000 0.00142 0.00142 4.97952 R5 2.81524 -0.00004 0.00000 -0.00005 -0.00005 2.81518 R6 2.08298 -0.00004 0.00000 -0.00005 -0.00005 2.08292 R7 4.10191 0.00005 0.00000 0.00036 0.00036 4.10226 R8 4.58075 -0.00006 0.00000 -0.00041 -0.00041 4.58034 R9 2.63497 -0.00010 0.00000 0.00008 0.00008 2.63505 R10 2.81522 -0.00004 0.00000 0.00003 0.00003 2.81525 R11 2.08297 -0.00004 0.00000 -0.00002 -0.00002 2.08295 R12 4.10228 0.00004 0.00000 -0.00139 -0.00139 4.10089 R13 4.58093 -0.00007 0.00000 -0.00140 -0.00140 4.57953 R14 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R15 4.97828 0.00008 0.00000 0.00072 0.00072 4.97900 R16 2.12408 0.00001 0.00000 0.00001 0.00001 2.12409 R17 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R18 2.87628 0.00002 0.00000 0.00001 0.00001 2.87629 R19 4.56607 0.00000 0.00000 0.00003 0.00003 4.56610 R20 2.12408 0.00001 0.00000 0.00000 0.00000 2.12408 R21 2.12812 0.00000 0.00000 0.00000 0.00000 2.12812 R22 4.56606 0.00000 0.00000 -0.00009 -0.00009 4.56597 R23 4.83774 0.00004 0.00000 -0.00031 -0.00031 4.83742 R24 4.83743 0.00004 0.00000 0.00104 0.00104 4.83847 R25 2.06452 0.00005 0.00000 0.00010 0.00010 2.06462 R26 2.66469 -0.00006 0.00000 0.00003 0.00003 2.66471 R27 2.81214 -0.00001 0.00000 0.00005 0.00005 2.81219 R28 2.06453 0.00005 0.00000 0.00004 0.00004 2.06457 R29 2.81217 -0.00001 0.00000 -0.00008 -0.00008 2.81209 R30 2.66386 0.00000 0.00000 -0.00003 -0.00003 2.66383 R31 2.30641 0.00002 0.00000 0.00001 0.00001 2.30642 R32 2.66384 0.00000 0.00000 0.00003 0.00003 2.66388 R33 2.30640 0.00002 0.00000 0.00002 0.00002 2.30642 A1 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06151 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10123 0.00001 0.00000 0.00006 0.00006 2.10129 A4 2.08911 0.00001 0.00000 0.00000 0.00000 2.08911 A5 2.10288 0.00000 0.00000 -0.00004 -0.00004 2.10284 A6 2.02221 0.00000 0.00000 -0.00005 -0.00005 2.02216 A7 2.08914 0.00001 0.00000 -0.00016 -0.00016 2.08898 A8 2.10289 0.00000 0.00000 -0.00011 -0.00011 2.10278 A9 2.02223 0.00000 0.00000 -0.00013 -0.00013 2.02209 A10 2.06154 -0.00001 0.00000 -0.00004 -0.00004 2.06150 A11 2.10122 0.00001 0.00000 0.00008 0.00008 2.10130 A12 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A13 1.92409 0.00000 0.00000 0.00002 0.00002 1.92411 A14 1.87309 -0.00001 0.00000 -0.00005 -0.00005 1.87304 A15 1.98124 0.00001 0.00000 0.00000 0.00000 1.98125 A16 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85505 A17 1.92021 0.00000 0.00000 0.00007 0.00007 1.92028 A18 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90516 A19 1.98124 0.00001 0.00000 0.00001 0.00001 1.98125 A20 1.92409 0.00000 0.00000 0.00004 0.00004 1.92413 A21 1.87310 -0.00001 0.00000 -0.00007 -0.00007 1.87303 A22 1.92021 0.00000 0.00000 0.00005 0.00005 1.92026 A23 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90516 A24 1.85506 0.00000 0.00000 0.00000 0.00000 1.85506 A25 2.19907 -0.00001 0.00000 -0.00021 -0.00021 2.19885 A26 2.10174 -0.00001 0.00000 -0.00022 -0.00022 2.10152 A27 1.86729 0.00001 0.00000 -0.00004 -0.00004 1.86725 A28 2.19904 -0.00001 0.00000 -0.00008 -0.00008 2.19896 A29 1.86728 0.00001 0.00000 0.00002 0.00002 1.86730 A30 2.10171 -0.00001 0.00000 -0.00009 -0.00009 2.10163 A31 1.90328 0.00000 0.00000 0.00003 0.00003 1.90331 A32 2.35372 -0.00001 0.00000 -0.00006 -0.00006 2.35366 A33 2.02618 0.00000 0.00000 0.00003 0.00003 2.02621 A34 1.90328 0.00001 0.00000 0.00003 0.00003 1.90331 A35 2.35371 -0.00001 0.00000 -0.00001 -0.00001 2.35370 A36 2.02619 0.00000 0.00000 -0.00002 -0.00002 2.02617 A37 1.88349 -0.00002 0.00000 -0.00003 -0.00003 1.88346 D1 -0.59958 0.00002 0.00000 -0.00007 -0.00007 -0.59965 D2 2.94846 0.00001 0.00000 0.00021 0.00021 2.94867 D3 2.71149 0.00001 0.00000 -0.00041 -0.00041 2.71108 D4 -0.02365 -0.00001 0.00000 -0.00014 -0.00014 -0.02379 D5 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D6 -2.97277 -0.00001 0.00000 -0.00039 -0.00039 -2.97316 D7 2.97279 0.00001 0.00000 0.00025 0.00025 2.97304 D8 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D9 2.73703 -0.00001 0.00000 0.00005 0.00005 2.73708 D10 -1.53295 -0.00001 0.00000 0.00001 0.00001 -1.53294 D11 0.57377 -0.00002 0.00000 -0.00006 -0.00006 0.57371 D12 -0.79287 0.00001 0.00000 -0.00021 -0.00021 -0.79308 D13 1.22033 0.00001 0.00000 -0.00025 -0.00025 1.22009 D14 -2.95613 0.00000 0.00000 -0.00032 -0.00032 -2.95645 D15 0.59953 -0.00002 0.00000 0.00033 0.00033 0.59986 D16 -2.71153 -0.00001 0.00000 0.00064 0.00064 -2.71089 D17 -2.94834 -0.00001 0.00000 -0.00085 -0.00085 -2.94919 D18 0.02379 0.00001 0.00000 -0.00054 -0.00054 0.02325 D19 -0.57367 0.00002 0.00000 -0.00046 -0.00046 -0.57414 D20 -2.73694 0.00001 0.00000 -0.00056 -0.00056 -2.73750 D21 1.53305 0.00001 0.00000 -0.00055 -0.00055 1.53250 D22 2.95606 0.00000 0.00000 0.00066 0.00066 2.95672 D23 0.79279 -0.00001 0.00000 0.00056 0.00056 0.79335 D24 -1.22040 -0.00001 0.00000 0.00058 0.00058 -1.21983 D25 -0.00006 0.00000 0.00000 0.00033 0.00033 0.00027 D26 2.16531 0.00001 0.00000 0.00042 0.00042 2.16573 D27 -2.08860 0.00001 0.00000 0.00043 0.00043 -2.08816 D28 -2.16543 -0.00001 0.00000 0.00024 0.00024 -2.16519 D29 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00028 D30 2.02922 0.00000 0.00000 0.00035 0.00035 2.02957 D31 2.08847 -0.00001 0.00000 0.00024 0.00024 2.08871 D32 -2.02934 0.00000 0.00000 0.00033 0.00033 -2.02901 D33 -0.00006 0.00000 0.00000 0.00035 0.00035 0.00028 D34 -0.00011 0.00000 0.00000 0.00059 0.00059 0.00048 D35 -2.63899 0.00003 0.00000 0.00090 0.00090 -2.63808 D36 2.63891 -0.00003 0.00000 -0.00043 -0.00043 2.63849 D37 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D38 2.68287 -0.00002 0.00000 -0.00107 -0.00107 2.68180 D39 -0.45529 -0.00004 0.00000 -0.00162 -0.00162 -0.45690 D40 0.01019 0.00001 0.00000 -0.00012 -0.00012 0.01007 D41 -3.12796 -0.00001 0.00000 -0.00067 -0.00067 -3.12863 D42 -0.01024 -0.00001 0.00000 0.00031 0.00031 -0.00993 D43 3.12791 0.00001 0.00000 0.00089 0.00089 3.12880 D44 -2.68279 0.00002 0.00000 0.00060 0.00060 -2.68219 D45 0.45536 0.00004 0.00000 0.00118 0.00118 0.45654 D46 -0.01660 -0.00001 0.00000 0.00032 0.00032 -0.01628 D47 3.12228 0.00000 0.00000 0.00075 0.00075 3.12303 D48 0.01662 0.00001 0.00000 -0.00039 -0.00039 0.01623 D49 -3.12226 0.00000 0.00000 -0.00085 -0.00085 -3.12311 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-2.485808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312694 0.698998 -0.665579 2 6 0 -1.378104 1.355586 0.134224 3 6 0 -1.378265 -1.355367 0.132728 4 6 0 -2.312824 -0.697736 -0.666334 5 1 0 -2.919712 1.255738 -1.393878 6 1 0 -2.919976 -1.253586 -1.395196 7 6 0 -0.975693 0.760422 1.439270 8 1 0 0.034662 1.144960 1.747057 9 1 0 -1.703877 1.129740 2.214886 10 6 0 -0.975974 -0.761646 1.438506 11 1 0 0.034158 -1.146847 1.746187 12 1 0 -1.704511 -1.131472 2.213544 13 1 0 -1.219451 -2.441178 0.029040 14 1 0 -1.218701 2.441379 0.031420 15 6 0 0.286287 -0.704899 -1.098319 16 1 0 -0.070477 -1.346513 -1.907465 17 6 0 0.286644 0.705206 -1.097886 18 1 0 -0.070150 1.347578 -1.906381 19 6 0 1.417454 -1.140180 -0.234851 20 6 0 1.417901 1.139441 -0.234105 21 8 0 2.068765 -0.000683 0.279360 22 8 0 1.877497 -2.219274 0.102111 23 8 0 1.878367 2.218104 0.103666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394365 0.000000 3 C 2.393923 2.710954 0.000000 4 C 1.396734 2.393894 1.394410 0.000000 5 H 1.099476 2.172929 3.394768 2.171104 0.000000 6 H 2.171110 3.394742 2.172967 1.099474 2.509324 7 C 2.494341 1.489731 2.519063 2.889241 3.471494 8 H 3.395552 2.154414 3.294549 3.838056 4.313475 9 H 2.975445 2.118086 3.258399 3.465820 3.810158 10 C 2.889200 2.519034 1.489765 2.494315 3.983761 11 H 3.838161 3.294705 2.154453 3.395627 4.935359 12 H 3.465524 3.258154 2.118103 2.975209 4.493214 13 H 3.396819 3.801533 1.102251 2.172234 4.310773 14 H 2.172215 1.102235 3.801447 3.396764 2.516079 15 C 2.985447 2.921465 2.170096 2.634775 3.769599 16 H 3.279320 3.630389 2.423381 2.643755 3.892765 17 C 2.635049 2.170823 2.921008 2.985250 3.266713 18 H 2.643719 2.423814 3.629744 3.278813 2.896739 19 C 4.181161 3.765661 2.827978 3.781125 5.088690 20 C 3.781204 2.828432 3.765259 4.180951 4.491490 21 O 4.536480 3.706944 3.706573 4.536358 5.409549 22 O 5.163658 4.835245 3.368569 4.523757 6.109575 23 O 4.523761 3.368898 4.834893 5.163440 5.117651 6 7 8 9 10 6 H 0.000000 7 C 3.983800 0.000000 8 H 4.935247 1.124019 0.000000 9 H 4.493532 1.126157 1.800449 0.000000 10 C 3.471457 1.522068 2.179847 2.170242 0.000000 11 H 4.313535 2.179833 2.291807 2.902291 1.124016 12 H 3.809891 2.170239 2.902495 2.261212 1.126153 13 H 2.516070 3.506908 4.169504 4.214741 2.206060 14 H 4.310723 2.206062 2.488982 2.592936 3.506875 15 C 3.266391 3.190472 3.403154 4.278315 2.834079 16 H 2.896670 4.056997 4.424254 5.078741 3.515326 17 C 3.769306 2.834379 2.889737 3.888041 3.190477 18 H 3.892155 3.515414 3.660553 4.438621 4.056798 19 C 4.491387 3.484554 3.325949 4.571264 2.944810 20 C 5.088407 2.945018 2.416275 3.967764 3.484594 21 O 5.409384 3.345653 2.757572 4.388274 3.345612 22 O 5.117639 4.336735 4.173722 5.339097 3.471733 23 O 6.109281 3.471935 2.692883 4.298170 4.336816 11 12 13 14 15 11 H 0.000000 12 H 1.800452 0.000000 13 H 2.489060 2.592811 0.000000 14 H 4.169586 4.214609 4.882557 0.000000 15 C 2.889655 3.887631 2.559854 3.666110 0.000000 16 H 3.660600 4.438359 2.503694 4.407473 1.092551 17 C 3.403322 4.278276 3.665789 2.560409 1.410104 18 H 4.424284 5.078445 4.406974 2.504125 2.234429 19 C 2.416209 3.967541 2.952203 4.455084 1.488148 20 C 3.326172 4.571377 4.454852 2.952494 2.330023 21 O 2.757699 4.388322 4.102565 4.102752 2.360328 22 O 2.692766 4.297935 3.105748 5.595813 2.503261 23 O 4.173953 5.339313 5.595619 3.105947 3.538847 16 17 18 19 20 16 H 0.000000 17 C 2.234391 0.000000 18 H 2.694092 1.092524 0.000000 19 C 2.248144 2.330023 3.346030 0.000000 20 C 3.345949 1.488093 2.248138 2.279621 0.000000 21 O 3.342128 2.360306 3.342189 1.409636 1.409664 22 O 2.931674 3.538840 4.533189 1.220503 3.406646 23 O 4.533116 2.503233 2.931693 3.406627 1.220505 21 22 23 21 O 0.000000 22 O 2.233864 0.000000 23 O 2.233861 4.437378 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 -2.306471 0.698237 -0.663409 2 6 0 -1.370684 1.355412 0.134512 3 6 0 -1.370060 -1.355541 0.134086 4 6 0 -2.306196 -0.698497 -0.663612 5 1 0 -2.914913 1.254513 -1.390872 6 1 0 -2.914450 -1.254811 -1.391200 7 6 0 -0.965836 0.760880 1.439092 8 1 0 0.044940 1.145832 1.744973 9 1 0 -1.692781 1.130293 2.215825 10 6 0 -0.965676 -0.761188 1.438929 11 1 0 0.045100 -1.145975 1.745009 12 1 0 -1.692760 -1.130919 2.215376 13 1 0 -1.211112 -2.441347 0.030551 14 1 0 -1.211776 2.441210 0.031003 15 6 0 0.292163 -0.705077 -1.100105 16 1 0 -0.065818 -1.347115 -1.908378 17 6 0 0.292111 0.705027 -1.100229 18 1 0 -0.066272 1.346977 -1.908357 19 6 0 1.424953 -1.139689 -0.238430 20 6 0 1.424740 1.139932 -0.238584 21 8 0 2.076825 0.000200 0.274200 22 8 0 1.885895 -2.218516 0.098159 23 8 0 1.885478 2.218862 0.097962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200326 0.8810154 0.6755504 Standard basis: VSTO-3G (5D, 7F) There are 62 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. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7453603420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.236616 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.966185 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.979004 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.264374 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199199 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318709 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459006 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373245 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.853D-03 DiagD=F ESCF= -1.373895 Diff=-0.651D-03 RMSDP= 0.239D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374580 Diff=-0.684D-03 RMSDP= 0.354D-04. It= 11 PL= 0.904D-04 DiagD=F ESCF= -1.374220 Diff= 0.360D-03 RMSDP= 0.219D-04. It= 12 PL= 0.673D-04 DiagD=F ESCF= -1.374228 Diff=-0.800D-05 RMSDP= 0.359D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374242 Diff=-0.139D-04 RMSDP= 0.632D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374235 Diff= 0.669D-05 RMSDP= 0.420D-05. It= 15 PL= 0.739D-05 DiagD=F ESCF= -1.374235 Diff=-0.271D-06 RMSDP= 0.831D-05. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.374236 Diff=-0.686D-06 RMSDP= 0.120D-05. It= 17 PL= 0.210D-05 DiagD=F ESCF= -1.374236 Diff= 0.370D-06 RMSDP= 0.752D-06. It= 18 PL= 0.137D-05 DiagD=F ESCF= -1.374236 Diff=-0.882D-08 RMSDP= 0.144D-05. It= 19 PL= 0.334D-06 DiagD=F ESCF= -1.374236 Diff=-0.211D-07 RMSDP= 0.236D-06. 4-point extrapolation. It= 20 PL= 0.421D-06 DiagD=F ESCF= -1.374236 Diff= 0.107D-07 RMSDP= 0.151D-06. It= 21 PL= 0.336D-06 DiagD=F ESCF= -1.374236 Diff= 0.699D-09 RMSDP= 0.703D-06. It= 22 PL= 0.240D-06 DiagD=F ESCF= -1.374236 Diff=-0.536D-08 RMSDP= 0.610D-07. Energy= -0.050503224790 NIter= 23. Dipole moment= -2.074217 -0.000312 -0.700079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008092 0.000027692 0.000006390 2 6 -0.000012018 0.000005032 -0.000016609 3 6 -0.000050818 -0.000009356 0.000008212 4 6 -0.000005750 -0.000035087 0.000016306 5 1 0.000002173 -0.000000086 -0.000001533 6 1 0.000002261 -0.000000245 -0.000001615 7 6 0.000009878 -0.000001552 -0.000005733 8 1 0.000001068 -0.000000117 0.000001592 9 1 -0.000001088 -0.000000218 -0.000002114 10 6 0.000011013 -0.000000488 -0.000011088 11 1 0.000000262 -0.000000851 0.000001114 12 1 -0.000001485 -0.000000024 -0.000001710 13 1 0.000002610 0.000007748 0.000002500 14 1 -0.000002124 -0.000000550 0.000005370 15 6 0.000024213 0.000006492 0.000005879 16 1 0.000004507 -0.000000476 -0.000010871 17 6 0.000002551 -0.000005709 0.000034044 18 1 0.000000007 0.000003946 -0.000012996 19 6 0.000012207 0.000003516 -0.000016849 20 6 0.000016058 0.000000205 -0.000012797 21 8 0.000001873 0.000001242 0.000000176 22 8 -0.000004772 0.000000636 0.000006279 23 8 -0.000004533 -0.000001750 0.000006055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050818 RMS 0.000011598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027161 RMS 0.000006634 Search for a saddle point. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.05019 0.00194 0.00483 0.00843 0.01013 Eigenvalues --- 0.01036 0.01297 0.01345 0.01773 0.02011 Eigenvalues --- 0.02109 0.02349 0.02669 0.02682 0.02971 Eigenvalues --- 0.03964 0.04195 0.04226 0.04392 0.04705 Eigenvalues --- 0.06889 0.07765 0.07903 0.08402 0.08438 Eigenvalues --- 0.08716 0.09107 0.09866 0.10342 0.10694 Eigenvalues --- 0.10982 0.11136 0.12304 0.13181 0.17365 Eigenvalues --- 0.17423 0.19291 0.19600 0.25073 0.28014 Eigenvalues --- 0.30383 0.30840 0.31711 0.31946 0.32135 Eigenvalues --- 0.33781 0.35327 0.35816 0.35900 0.36693 Eigenvalues --- 0.37377 0.37543 0.39851 0.40043 0.40405 Eigenvalues --- 0.43110 0.44674 0.50073 0.51903 0.61757 Eigenvalues --- 0.71016 1.17509 1.187181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11693 0.09307 0.00162 0.13178 -0.01382 R6 R7 R8 R9 R10 1 -0.01581 0.42538 0.11340 -0.11297 -0.01102 R11 R12 R13 R14 R15 1 -0.01356 0.38453 0.08809 0.00140 0.11637 R16 R17 R18 R19 R20 1 0.00228 -0.00040 0.00679 0.06257 0.00208 R21 R22 R23 R24 R25 1 -0.00077 0.05719 0.21536 0.24474 -0.01721 R26 R27 R28 R29 R30 1 -0.12436 0.00677 -0.02006 0.00348 0.00151 R31 R32 R33 A1 A2 1 -0.00257 0.00327 -0.00235 0.01075 0.02234 A3 A4 A5 A6 A7 1 -0.03494 0.04966 0.01630 0.00634 0.04544 A8 A9 A10 A11 A12 1 0.01489 0.00461 0.01066 -0.03439 0.02199 A13 A14 A15 A16 A17 1 -0.00772 -0.00641 0.00727 0.00789 -0.00041 A18 A19 A20 A21 A22 1 -0.00057 0.00730 -0.00753 -0.00576 -0.00072 A23 A24 A25 A26 A27 1 -0.00101 0.00777 0.06181 0.02040 0.01942 A28 A29 A30 A31 A32 1 0.06575 0.02011 0.02305 -0.01345 0.00490 A33 A34 A35 A36 A37 1 0.00855 -0.01288 0.00568 0.00720 -0.01207 D1 D2 D3 D4 D5 1 0.12155 -0.08312 0.13733 -0.06734 -0.00147 D6 D7 D8 D9 D10 1 0.00785 -0.01143 -0.00212 -0.12068 -0.11890 D11 D12 D13 D14 D15 1 -0.11954 0.07652 0.07829 0.07766 -0.11701 D16 D17 D18 D19 D20 1 -0.13205 0.06622 0.05118 0.10932 0.11070 D21 D22 D23 D24 D25 1 0.10860 -0.06750 -0.06612 -0.06821 0.00684 D26 D27 D28 D29 D30 1 0.00175 0.01013 0.01196 0.00687 0.01525 D31 D32 D33 D34 D35 1 0.00301 -0.00208 0.00630 0.01249 -0.21074 D36 D37 D38 D39 D40 1 0.22018 -0.00304 0.17371 0.17096 -0.03441 D41 D42 D43 D44 D45 1 -0.03717 0.03956 0.04286 -0.18353 -0.18023 D46 D47 D48 D49 1 0.05941 0.06159 -0.06130 -0.06392 RFO step: Lambda0=2.726843383D-09 Lambda=-9.87386513D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028247 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00001 0.00000 0.00006 0.00006 2.63503 R2 2.63945 0.00003 0.00000 0.00003 0.00003 2.63948 R3 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R4 4.97952 0.00002 0.00000 -0.00006 -0.00006 4.97946 R5 2.81518 0.00000 0.00000 0.00006 0.00006 2.81524 R6 2.08292 0.00000 0.00000 0.00003 0.00003 2.08295 R7 4.10226 0.00000 0.00000 -0.00107 -0.00107 4.10119 R8 4.58034 -0.00002 0.00000 -0.00071 -0.00071 4.57963 R9 2.63505 -0.00002 0.00000 -0.00009 -0.00009 2.63496 R10 2.81525 -0.00001 0.00000 -0.00005 -0.00005 2.81519 R11 2.08295 -0.00001 0.00000 -0.00004 -0.00004 2.08291 R12 4.10089 0.00001 0.00000 0.00121 0.00121 4.10210 R13 4.57953 -0.00001 0.00000 0.00061 0.00061 4.58013 R14 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R15 4.97900 0.00003 0.00000 0.00092 0.00092 4.97992 R16 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R17 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12812 R18 2.87629 0.00000 0.00000 0.00000 0.00000 2.87629 R19 4.56610 0.00000 0.00000 -0.00051 -0.00051 4.56558 R20 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R21 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R22 4.56597 0.00000 0.00000 0.00057 0.00057 4.56655 R23 4.83742 0.00001 0.00000 0.00104 0.00104 4.83847 R24 4.83847 0.00000 0.00000 -0.00056 -0.00056 4.83791 R25 2.06462 0.00001 0.00000 -0.00003 -0.00003 2.06459 R26 2.66471 0.00000 0.00000 0.00000 0.00000 2.66471 R27 2.81219 0.00000 0.00000 -0.00008 -0.00008 2.81211 R28 2.06457 0.00002 0.00000 0.00006 0.00006 2.06463 R29 2.81209 0.00000 0.00000 0.00009 0.00009 2.81218 R30 2.66383 0.00000 0.00000 0.00004 0.00004 2.66387 R31 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R32 2.66388 0.00000 0.00000 -0.00005 -0.00005 2.66383 R33 2.30642 0.00000 0.00000 -0.00001 -0.00001 2.30642 A1 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10129 0.00000 0.00000 0.00001 0.00001 2.10129 A4 2.08911 0.00000 0.00000 -0.00007 -0.00007 2.08904 A5 2.10284 0.00000 0.00000 -0.00007 -0.00007 2.10277 A6 2.02216 0.00000 0.00000 -0.00010 -0.00010 2.02206 A7 2.08898 0.00000 0.00000 0.00007 0.00007 2.08905 A8 2.10278 0.00000 0.00000 0.00006 0.00006 2.10284 A9 2.02209 0.00000 0.00000 0.00003 0.00003 2.02212 A10 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 A11 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A12 2.10780 0.00000 0.00000 0.00002 0.00002 2.10781 A13 1.92411 0.00000 0.00000 0.00002 0.00002 1.92413 A14 1.87304 0.00000 0.00000 0.00000 0.00000 1.87304 A15 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A16 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A17 1.92028 0.00000 0.00000 -0.00001 -0.00001 1.92027 A18 1.90516 0.00000 0.00000 0.00000 0.00000 1.90516 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A21 1.87303 0.00000 0.00000 -0.00004 -0.00004 1.87299 A22 1.92026 0.00000 0.00000 0.00004 0.00004 1.92030 A23 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A24 1.85506 0.00000 0.00000 0.00000 0.00000 1.85506 A25 2.19885 0.00000 0.00000 0.00004 0.00004 2.19889 A26 2.10152 0.00000 0.00000 0.00004 0.00004 2.10156 A27 1.86725 0.00000 0.00000 0.00003 0.00003 1.86728 A28 2.19896 -0.00001 0.00000 -0.00013 -0.00013 2.19883 A29 1.86730 0.00000 0.00000 -0.00003 -0.00003 1.86726 A30 2.10163 0.00000 0.00000 -0.00011 -0.00011 2.10151 A31 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A32 2.35366 0.00000 0.00000 0.00003 0.00003 2.35369 A33 2.02621 0.00000 0.00000 -0.00004 -0.00004 2.02617 A34 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A35 2.35370 0.00000 0.00000 -0.00003 -0.00003 2.35367 A36 2.02617 0.00000 0.00000 0.00003 0.00003 2.02620 A37 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 D1 -0.59965 0.00001 0.00000 -0.00010 -0.00010 -0.59976 D2 2.94867 0.00000 0.00000 0.00059 0.00059 2.94926 D3 2.71108 0.00001 0.00000 -0.00011 -0.00011 2.71097 D4 -0.02379 0.00000 0.00000 0.00058 0.00058 -0.02321 D5 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00010 D6 -2.97316 0.00000 0.00000 0.00012 0.00012 -2.97304 D7 2.97304 0.00000 0.00000 0.00017 0.00017 2.97321 D8 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D9 2.73708 0.00000 0.00000 0.00006 0.00006 2.73715 D10 -1.53294 0.00000 0.00000 0.00006 0.00006 -1.53288 D11 0.57371 -0.00001 0.00000 0.00006 0.00006 0.57377 D12 -0.79308 0.00000 0.00000 -0.00059 -0.00059 -0.79367 D13 1.22009 0.00000 0.00000 -0.00060 -0.00060 1.21949 D14 -2.95645 0.00000 0.00000 -0.00060 -0.00060 -2.95705 D15 0.59986 -0.00001 0.00000 -0.00013 -0.00013 0.59973 D16 -2.71089 -0.00001 0.00000 -0.00008 -0.00008 -2.71097 D17 -2.94919 0.00000 0.00000 0.00033 0.00033 -2.94885 D18 0.02325 0.00000 0.00000 0.00038 0.00038 0.02363 D19 -0.57414 0.00001 0.00000 0.00008 0.00008 -0.57406 D20 -2.73750 0.00000 0.00000 0.00002 0.00002 -2.73748 D21 1.53250 0.00000 0.00000 0.00004 0.00004 1.53254 D22 2.95672 0.00000 0.00000 -0.00037 -0.00037 2.95635 D23 0.79335 -0.00001 0.00000 -0.00043 -0.00043 0.79293 D24 -1.21983 0.00000 0.00000 -0.00041 -0.00041 -1.22024 D25 0.00027 0.00000 0.00000 -0.00007 -0.00007 0.00019 D26 2.16573 0.00000 0.00000 -0.00003 -0.00003 2.16571 D27 -2.08816 0.00000 0.00000 -0.00001 -0.00001 -2.08818 D28 -2.16519 0.00000 0.00000 -0.00009 -0.00009 -2.16528 D29 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00023 D30 2.02957 0.00000 0.00000 -0.00003 -0.00003 2.02953 D31 2.08871 0.00000 0.00000 -0.00007 -0.00007 2.08865 D32 -2.02901 0.00000 0.00000 -0.00002 -0.00002 -2.02903 D33 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D34 0.00048 0.00000 0.00000 -0.00058 -0.00058 -0.00010 D35 -2.63808 0.00001 0.00000 0.00001 0.00001 -2.63808 D36 2.63849 -0.00001 0.00000 -0.00035 -0.00035 2.63814 D37 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00016 D38 2.68180 -0.00001 0.00000 -0.00020 -0.00020 2.68159 D39 -0.45690 -0.00001 0.00000 -0.00043 -0.00043 -0.45734 D40 0.01007 0.00000 0.00000 -0.00042 -0.00042 0.00965 D41 -3.12863 0.00000 0.00000 -0.00065 -0.00065 -3.12928 D42 -0.00993 0.00000 0.00000 0.00002 0.00002 -0.00992 D43 3.12880 0.00000 0.00000 0.00019 0.00019 3.12899 D44 -2.68219 0.00001 0.00000 0.00057 0.00057 -2.68162 D45 0.45654 0.00001 0.00000 0.00075 0.00075 0.45729 D46 -0.01628 0.00000 0.00000 0.00043 0.00043 -0.01585 D47 3.12303 0.00000 0.00000 0.00061 0.00061 3.12364 D48 0.01623 0.00000 0.00000 -0.00028 -0.00028 0.01595 D49 -3.12311 0.00000 0.00000 -0.00042 -0.00042 -3.12352 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.800567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,17) 2.635 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4897 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,17) 2.1708 -DE/DX = 0.0 ! ! R8 R(2,18) 2.4238 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R10 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R11 R(3,13) 1.1023 -DE/DX = 0.0 ! ! R12 R(3,15) 2.1701 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4234 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R15 R(4,15) 2.6348 -DE/DX = 0.0 ! ! R16 R(7,8) 1.124 -DE/DX = 0.0 ! ! R17 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R18 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R19 R(8,20) 2.4163 -DE/DX = 0.0 ! ! R20 R(10,11) 1.124 -DE/DX = 0.0 ! ! R21 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R22 R(11,19) 2.4162 -DE/DX = 0.0 ! ! R23 R(13,15) 2.5599 -DE/DX = 0.0 ! ! R24 R(14,17) 2.5604 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R27 R(15,19) 1.4881 -DE/DX = 0.0 ! ! R28 R(17,18) 1.0925 -DE/DX = 0.0 ! ! R29 R(17,20) 1.4881 -DE/DX = 0.0 ! ! R30 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R31 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R32 R(20,21) 1.4097 -DE/DX = 0.0 ! ! R33 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1161 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7679 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.395 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6972 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.4838 -DE/DX = 0.0 ! ! A6 A(7,2,14) 115.8612 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.6897 -DE/DX = 0.0 ! ! A8 A(4,3,13) 120.4805 -DE/DX = 0.0 ! ! A9 A(10,3,13) 115.8574 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.1153 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3958 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7678 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.2435 -DE/DX = 0.0 ! ! A14 A(2,7,9) 107.3173 -DE/DX = 0.0 ! ! A15 A(2,7,10) 113.517 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.2863 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.024 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1578 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.5171 -DE/DX = 0.0 ! ! A20 A(3,10,11) 110.2445 -DE/DX = 0.0 ! ! A21 A(3,10,12) 107.3166 -DE/DX = 0.0 ! ! A22 A(7,10,11) 110.023 -DE/DX = 0.0 ! ! A23 A(7,10,12) 109.1578 -DE/DX = 0.0 ! ! A24 A(11,10,12) 106.287 -DE/DX = 0.0 ! ! A25 A(16,15,17) 125.985 -DE/DX = 0.0 ! ! A26 A(16,15,19) 120.4082 -DE/DX = 0.0 ! ! A27 A(17,15,19) 106.9854 -DE/DX = 0.0 ! ! A28 A(15,17,18) 125.9912 -DE/DX = 0.0 ! ! A29 A(15,17,20) 106.9883 -DE/DX = 0.0 ! ! A30 A(18,17,20) 120.4143 -DE/DX = 0.0 ! ! A31 A(15,19,21) 109.0516 -DE/DX = 0.0 ! ! A32 A(15,19,22) 134.8548 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.0935 -DE/DX = 0.0 ! ! A34 A(17,20,21) 109.0516 -DE/DX = 0.0 ! ! A35 A(17,20,23) 134.8572 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.0911 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9143 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3575 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9462 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 155.3335 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -1.3628 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0039 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -170.3494 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 170.3427 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.0029 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 156.8234 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -87.8308 -DE/DX = 0.0 ! ! D11 D(1,2,7,10) 32.8712 -DE/DX = 0.0 ! ! D12 D(14,2,7,8) -45.4399 -DE/DX = 0.0 ! ! D13 D(14,2,7,9) 69.9058 -DE/DX = 0.0 ! ! D14 D(14,2,7,10) -169.3921 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 34.3696 -DE/DX = 0.0 ! ! D16 D(10,3,4,6) -155.3223 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -168.976 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 1.3321 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -32.8957 -DE/DX = 0.0 ! ! D20 D(4,3,10,11) -156.8473 -DE/DX = 0.0 ! ! D21 D(4,3,10,12) 87.806 -DE/DX = 0.0 ! ! D22 D(13,3,10,7) 169.4075 -DE/DX = 0.0 ! ! D23 D(13,3,10,11) 45.4559 -DE/DX = 0.0 ! ! D24 D(13,3,10,12) -69.8909 -DE/DX = 0.0 ! ! D25 D(2,7,10,3) 0.0153 -DE/DX = 0.0 ! ! D26 D(2,7,10,11) 124.0873 -DE/DX = 0.0 ! ! D27 D(2,7,10,12) -119.643 -DE/DX = 0.0 ! ! D28 D(8,7,10,3) -124.0561 -DE/DX = 0.0 ! ! D29 D(8,7,10,11) 0.0158 -DE/DX = 0.0 ! ! D30 D(8,7,10,12) 116.2856 -DE/DX = 0.0 ! ! D31 D(9,7,10,3) 119.6745 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -116.2536 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 0.0162 -DE/DX = 0.0 ! ! D34 D(16,15,17,18) 0.0278 -DE/DX = 0.0 ! ! D35 D(16,15,17,20) -151.1511 -DE/DX = 0.0 ! ! D36 D(19,15,17,18) 151.1743 -DE/DX = 0.0 ! ! D37 D(19,15,17,20) -0.0046 -DE/DX = 0.0 ! ! D38 D(16,15,19,21) 153.6557 -DE/DX = 0.0 ! ! D39 D(16,15,19,22) -26.1787 -DE/DX = 0.0 ! ! D40 D(17,15,19,21) 0.5769 -DE/DX = 0.0 ! ! D41 D(17,15,19,22) -179.2575 -DE/DX = 0.0 ! ! D42 D(15,17,20,21) -0.5691 -DE/DX = 0.0 ! ! D43 D(15,17,20,23) 179.2671 -DE/DX = 0.0 ! ! D44 D(18,17,20,21) -153.6782 -DE/DX = 0.0 ! ! D45 D(18,17,20,23) 26.1579 -DE/DX = 0.0 ! ! D46 D(15,19,21,20) -0.9329 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) 178.9364 -DE/DX = 0.0 ! ! D48 D(17,20,21,19) 0.93 -DE/DX = 0.0 ! ! D49 D(23,20,21,19) -178.9407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312694 0.698998 -0.665579 2 6 0 -1.378104 1.355586 0.134224 3 6 0 -1.378265 -1.355367 0.132728 4 6 0 -2.312824 -0.697736 -0.666334 5 1 0 -2.919712 1.255738 -1.393878 6 1 0 -2.919976 -1.253586 -1.395196 7 6 0 -0.975693 0.760422 1.439270 8 1 0 0.034662 1.144960 1.747057 9 1 0 -1.703877 1.129740 2.214886 10 6 0 -0.975974 -0.761646 1.438506 11 1 0 0.034158 -1.146847 1.746187 12 1 0 -1.704511 -1.131472 2.213544 13 1 0 -1.219451 -2.441178 0.029040 14 1 0 -1.218701 2.441379 0.031420 15 6 0 0.286287 -0.704899 -1.098319 16 1 0 -0.070477 -1.346513 -1.907465 17 6 0 0.286644 0.705206 -1.097886 18 1 0 -0.070150 1.347578 -1.906381 19 6 0 1.417454 -1.140180 -0.234851 20 6 0 1.417901 1.139441 -0.234105 21 8 0 2.068765 -0.000683 0.279360 22 8 0 1.877497 -2.219274 0.102111 23 8 0 1.878367 2.218104 0.103666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394365 0.000000 3 C 2.393923 2.710954 0.000000 4 C 1.396734 2.393894 1.394410 0.000000 5 H 1.099476 2.172929 3.394768 2.171104 0.000000 6 H 2.171110 3.394742 2.172967 1.099474 2.509324 7 C 2.494341 1.489731 2.519063 2.889241 3.471494 8 H 3.395552 2.154414 3.294549 3.838056 4.313475 9 H 2.975445 2.118086 3.258399 3.465820 3.810158 10 C 2.889200 2.519034 1.489765 2.494315 3.983761 11 H 3.838161 3.294705 2.154453 3.395627 4.935359 12 H 3.465524 3.258154 2.118103 2.975209 4.493214 13 H 3.396819 3.801533 1.102251 2.172234 4.310773 14 H 2.172215 1.102235 3.801447 3.396764 2.516079 15 C 2.985447 2.921465 2.170096 2.634775 3.769599 16 H 3.279320 3.630389 2.423381 2.643755 3.892765 17 C 2.635049 2.170823 2.921008 2.985250 3.266713 18 H 2.643719 2.423814 3.629744 3.278813 2.896739 19 C 4.181161 3.765661 2.827978 3.781125 5.088690 20 C 3.781204 2.828432 3.765259 4.180951 4.491490 21 O 4.536480 3.706944 3.706573 4.536358 5.409549 22 O 5.163658 4.835245 3.368569 4.523757 6.109575 23 O 4.523761 3.368898 4.834893 5.163440 5.117651 6 7 8 9 10 6 H 0.000000 7 C 3.983800 0.000000 8 H 4.935247 1.124019 0.000000 9 H 4.493532 1.126157 1.800449 0.000000 10 C 3.471457 1.522068 2.179847 2.170242 0.000000 11 H 4.313535 2.179833 2.291807 2.902291 1.124016 12 H 3.809891 2.170239 2.902495 2.261212 1.126153 13 H 2.516070 3.506908 4.169504 4.214741 2.206060 14 H 4.310723 2.206062 2.488982 2.592936 3.506875 15 C 3.266391 3.190472 3.403154 4.278315 2.834079 16 H 2.896670 4.056997 4.424254 5.078741 3.515326 17 C 3.769306 2.834379 2.889737 3.888041 3.190477 18 H 3.892155 3.515414 3.660553 4.438621 4.056798 19 C 4.491387 3.484554 3.325949 4.571264 2.944810 20 C 5.088407 2.945018 2.416275 3.967764 3.484594 21 O 5.409384 3.345653 2.757572 4.388274 3.345612 22 O 5.117639 4.336735 4.173722 5.339097 3.471733 23 O 6.109281 3.471935 2.692883 4.298170 4.336816 11 12 13 14 15 11 H 0.000000 12 H 1.800452 0.000000 13 H 2.489060 2.592811 0.000000 14 H 4.169586 4.214609 4.882557 0.000000 15 C 2.889655 3.887631 2.559854 3.666110 0.000000 16 H 3.660600 4.438359 2.503694 4.407473 1.092551 17 C 3.403322 4.278276 3.665789 2.560409 1.410104 18 H 4.424284 5.078445 4.406974 2.504125 2.234429 19 C 2.416209 3.967541 2.952203 4.455084 1.488148 20 C 3.326172 4.571377 4.454852 2.952494 2.330023 21 O 2.757699 4.388322 4.102565 4.102752 2.360328 22 O 2.692766 4.297935 3.105748 5.595813 2.503261 23 O 4.173953 5.339313 5.595619 3.105947 3.538847 16 17 18 19 20 16 H 0.000000 17 C 2.234391 0.000000 18 H 2.694092 1.092524 0.000000 19 C 2.248144 2.330023 3.346030 0.000000 20 C 3.345949 1.488093 2.248138 2.279621 0.000000 21 O 3.342128 2.360306 3.342189 1.409636 1.409664 22 O 2.931674 3.538840 4.533189 1.220503 3.406646 23 O 4.533116 2.503233 2.931693 3.406627 1.220505 21 22 23 21 O 0.000000 22 O 2.233864 0.000000 23 O 2.233861 4.437378 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 -2.306471 0.698237 -0.663409 2 6 0 -1.370684 1.355412 0.134512 3 6 0 -1.370060 -1.355541 0.134086 4 6 0 -2.306196 -0.698497 -0.663612 5 1 0 -2.914913 1.254513 -1.390872 6 1 0 -2.914450 -1.254811 -1.391200 7 6 0 -0.965836 0.760880 1.439092 8 1 0 0.044940 1.145832 1.744973 9 1 0 -1.692781 1.130293 2.215825 10 6 0 -0.965676 -0.761188 1.438929 11 1 0 0.045100 -1.145975 1.745009 12 1 0 -1.692760 -1.130919 2.215376 13 1 0 -1.211112 -2.441347 0.030551 14 1 0 -1.211776 2.441210 0.031003 15 6 0 0.292163 -0.705077 -1.100105 16 1 0 -0.065818 -1.347115 -1.908378 17 6 0 0.292111 0.705027 -1.100229 18 1 0 -0.066272 1.346977 -1.908357 19 6 0 1.424953 -1.139689 -0.238430 20 6 0 1.424740 1.139932 -0.238584 21 8 0 2.076825 0.000200 0.274200 22 8 0 1.885895 -2.218516 0.098159 23 8 0 1.885478 2.218862 0.097962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200326 0.8810154 0.6755504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55591 -1.45665 -1.44462 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19006 -1.18101 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81026 -0.67970 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54828 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04043 -0.02013 0.03387 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149002 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080648 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080760 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148913 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859930 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151558 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892473 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861879 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205066 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205351 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829355 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677345 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677322 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264591 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263210 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263223 Mulliken atomic charges: 1 1 C -0.149002 2 C -0.080648 3 C -0.080760 4 C -0.148913 5 H 0.140073 6 H 0.140070 7 C -0.151558 8 H 0.107534 9 H 0.102924 10 C -0.151546 11 H 0.107527 12 H 0.102910 13 H 0.138112 14 H 0.138121 15 C -0.205066 16 H 0.170618 17 C -0.205351 18 H 0.170645 19 C 0.322655 20 C 0.322678 21 O -0.264591 22 O -0.263210 23 O -0.263223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008928 2 C 0.057473 3 C 0.057352 4 C -0.008842 5 H 0.000000 6 H 0.000000 7 C 0.058901 8 H 0.000000 9 H 0.000000 10 C 0.058891 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034448 16 H 0.000000 17 C -0.034706 18 H 0.000000 19 C 0.322655 20 C 0.322678 21 O -0.264591 22 O -0.263210 23 O -0.263223 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|17-Dec-2010|0||# opt=(calcfc ,ts,modredundant,noeigen) ram1 geom=connectivity||Title Card Required| |0,1|C,-2.3126942687,0.6989982742,-0.6655791645|C,-1.3781035817,1.3555 863464,0.1342239097|C,-1.3782645057,-1.3553669675,0.13272769|C,-2.3128 242435,-0.6977359253,-0.6663340705|H,-2.9197119356,1.2557376749,-1.393 8775657|H,-2.9199756203,-1.2535859816,-1.3951961506|C,-0.9756925218,0. 7604218706,1.4392696457|H,0.0346622977,1.144959817,1.7470566063|H,-1.7 038774907,1.1297397505,2.2148858163|C,-0.9759735283,-0.761646148,1.438 5060014|H,0.0341579057,-1.1468470235,1.7461871478|H,-1.7045112616,-1.1 314715106,2.2135436072|H,-1.2194510635,-2.4411776092,0.0290402528|H,-1 .2187013207,2.441378521,0.0314199374|C,0.2862868874,-0.7048987097,-1.0 98319173|H,-0.0704769024,-1.3465133616,-1.907465416|C,0.2866436097,0.7 052055276,-1.0978863889|H,-0.070150115,1.3475780121,-1.9063810156|C,1. 4174539586,-1.1401795934,-0.2348513109|C,1.4179012819,1.1394410427,-0. 2341053527|O,2.068765152,-0.0006825791,0.2793597274|O,1.8774974911,-2. 2192736139,0.1021108446|O,1.8783671752,2.2181044667,0.1036662118||Vers ion=IA32W-G03RevE.01|State=1-A|HF=-0.0505032|RMSD=0.000e+000|RMSF=1.16 0e-005|Thermal=0.|Dipole=-2.0729985,0.0005671,-0.7036777|PG=C01 [X(C10 H10O3)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 10:33:46 2010.