Entering Link 1 = C:\G03W\l1.exe PID= 1636. 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 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\male ic_exo_guess.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------- # 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 C 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 1 B4 2 A3 4 D2 0 H 4 B5 3 A4 1 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 C 7 B8 2 A7 1 D6 0 H 9 B9 7 A8 2 D7 0 H 3 B10 1 A9 2 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 2 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 2 B15 1 A14 4 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 C 7 B18 2 A17 1 D16 0 C 9 B19 7 A18 2 D17 0 O 19 B20 7 A19 2 D18 0 O 20 B21 9 A20 7 D19 0 O 20 B22 9 A21 7 D20 0 Variables: B1 1.38347 B2 2.39587 B3 1.38349 B4 1.09961 B5 1.09961 B6 2.2 B7 1.09208 B8 1.39874 B9 1.09209 B10 1.10233 B11 1.10233 B12 1.489 B13 1.12396 B14 1.1265 B15 1.489 B16 1.12396 B17 1.12651 B18 1.48944 B19 1.48945 B20 1.22011 B21 1.22013 B22 1.41015 A1 87.73341 A2 31.14365 A3 121.0707 A4 121.07118 A5 91.70409 A6 87.33019 A7 107.46147 A8 126.9302 A9 150.85479 A10 120.77399 A11 93.17766 A12 110.37405 A13 107.12309 A14 120.32382 A15 110.37674 A16 107.12218 A17 98.98779 A18 107.18602 A19 134.89625 A20 134.89624 A21 108.90765 D1 180. D2 169.68167 D3 -169.68971 D4 -69.08771 D5 -68.44264 D6 59.57182 D7 -100.10354 D8 159.45449 D9 -168.52739 D10 -27.64028 D11 139.13669 D12 -105.67351 D13 32.46057 D14 -155.29432 D15 89.51753 D16 170.8773 D17 105.57482 D18 69.53654 D19 178.98624 D20 -0.43726 The following ModRedundant input section has been read: B 2 7 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4073 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.6334 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.606 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.4101 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R9 R(2,16) 1.489 calculate D2E/DX2 analytically ! ! R10 R(2,19) 2.8429 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3835 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.4102 calculate D2E/DX2 analytically ! ! R14 R(3,11) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(3,13) 1.489 calculate D2E/DX2 analytically ! ! R16 R(3,20) 2.8427 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(4,9) 2.6335 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.6061 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.3987 calculate D2E/DX2 analytically ! ! R22 R(7,12) 2.5816 calculate D2E/DX2 analytically ! ! R23 R(7,16) 2.8444 calculate D2E/DX2 analytically ! ! R24 R(7,19) 1.4894 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R26 R(9,11) 2.5814 calculate D2E/DX2 analytically ! ! R27 R(9,13) 2.8443 calculate D2E/DX2 analytically ! ! R28 R(9,20) 1.4894 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.1265 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.5217 calculate D2E/DX2 analytically ! ! R32 R(14,20) 2.4039 calculate D2E/DX2 analytically ! ! R33 R(14,22) 2.6806 calculate D2E/DX2 analytically ! ! R34 R(14,23) 2.7433 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R36 R(16,18) 1.1265 calculate D2E/DX2 analytically ! ! R37 R(17,19) 2.4046 calculate D2E/DX2 analytically ! ! R38 R(17,21) 2.6819 calculate D2E/DX2 analytically ! ! R39 R(17,23) 2.7438 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.2201 calculate D2E/DX2 analytically ! ! R41 R(19,23) 1.4102 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.2201 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.4102 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2941 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0707 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.8263 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 120.774 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.3238 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 115.7288 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 120.7737 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 120.3248 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 115.7305 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2956 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.8256 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 121.0712 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 126.9287 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 120.711 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 107.1854 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 126.9302 calculate D2E/DX2 analytically ! ! A17 A(7,9,20) 107.186 calculate D2E/DX2 analytically ! ! A18 A(10,9,20) 120.712 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 110.3741 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 107.1231 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 113.7035 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.1887 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.0405 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0884 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 113.7025 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 110.3767 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 107.1222 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 110.0404 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.0898 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.1866 calculate D2E/DX2 analytically ! ! A31 A(7,19,21) 134.8963 calculate D2E/DX2 analytically ! ! A32 A(7,19,23) 108.9076 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 116.1938 calculate D2E/DX2 analytically ! ! A34 A(9,20,22) 134.8962 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 108.9077 calculate D2E/DX2 analytically ! ! A36 A(22,20,23) 116.1939 calculate D2E/DX2 analytically ! ! A37 A(19,23,20) 107.808 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -168.5274 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 32.4606 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 1.1543 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -157.8578 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 169.822 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.814 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0081 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -31.0791 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -155.2943 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 89.5175 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 168.8957 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 44.6804 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -70.5077 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) 168.5254 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) -1.1643 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -32.4544 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 157.8558 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 155.2754 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) -89.5348 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,16) 31.0614 calculate D2E/DX2 analytically ! ! D22 D(11,3,13,14) -44.692 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,15) 70.4978 calculate D2E/DX2 analytically ! ! D24 D(11,3,13,16) -168.906 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -0.0051 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,20) -154.3268 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,10) 154.309 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,20) -0.0126 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,21) -22.7044 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,23) 156.6926 calculate D2E/DX2 analytically ! ! D31 D(9,7,19,21) -178.9384 calculate D2E/DX2 analytically ! ! D32 D(9,7,19,23) 0.4586 calculate D2E/DX2 analytically ! ! D33 D(7,9,20,22) 178.9862 calculate D2E/DX2 analytically ! ! D34 D(7,9,20,23) -0.4373 calculate D2E/DX2 analytically ! ! D35 D(10,9,20,22) 22.7451 calculate D2E/DX2 analytically ! ! D36 D(10,9,20,23) -156.6784 calculate D2E/DX2 analytically ! ! D37 D(3,13,16,2) 0.0105 calculate D2E/DX2 analytically ! ! D38 D(3,13,16,17) 124.4072 calculate D2E/DX2 analytically ! ! D39 D(3,13,16,18) -119.4736 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) -124.3835 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.0132 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.1325 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,2) 119.4954 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.1079 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.0113 calculate D2E/DX2 analytically ! ! D46 D(7,19,23,20) -0.7303 calculate D2E/DX2 analytically ! ! D47 D(21,19,23,20) 178.7937 calculate D2E/DX2 analytically ! ! D48 D(9,20,23,19) 0.7224 calculate D2E/DX2 analytically ! ! D49 D(22,20,23,19) -178.8224 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.383468 3 6 0 2.393992 0.000000 0.094755 4 6 0 1.239124 0.000000 -0.667036 5 1 0 -0.926617 -0.168701 -0.567503 6 1 0 1.275629 -0.168570 -1.753033 7 6 0 0.784917 -2.054173 1.448891 8 1 0 -0.176729 -2.379955 1.046726 9 6 0 2.016559 -2.054176 0.785910 10 1 0 2.210469 -2.380030 -0.238237 11 1 0 3.375886 -0.188413 -0.369492 12 1 0 -0.928193 -0.188381 1.947480 13 6 0 2.424378 0.689712 1.414029 14 1 0 3.216257 0.239791 2.072652 15 1 0 2.740895 1.754108 1.224615 16 6 0 1.084470 0.689835 2.135243 17 1 0 1.198093 0.240197 3.159059 18 1 0 0.752084 1.754286 2.294866 19 6 0 1.070402 -2.147830 2.907709 20 6 0 3.077075 -2.147522 1.827564 21 8 0 0.387262 -2.201152 3.917230 22 8 0 4.295993 -2.200005 1.813288 23 8 0 2.466972 -2.191856 3.098129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383468 0.000000 3 C 2.395866 2.718819 0.000000 4 C 1.407255 2.395829 1.383490 0.000000 5 H 1.099609 2.166418 3.390205 2.174581 0.000000 6 H 2.174573 3.390174 2.166442 1.099608 2.501073 7 C 2.633440 2.200001 2.939801 2.983803 3.248107 8 H 2.605965 2.410148 3.630295 3.256656 2.838611 9 C 2.983925 2.939937 2.199953 2.633458 3.748204 10 H 3.256911 3.630515 2.410209 2.606132 3.852233 11 H 3.401269 3.808540 1.102335 2.165591 4.307103 12 H 2.165573 1.102333 3.808541 3.401242 2.515060 13 C 2.890119 2.520762 1.488997 2.492260 3.986541 14 H 3.833757 3.297997 2.155388 3.387100 4.929573 15 H 3.476935 3.258010 2.115141 2.985055 4.512153 16 C 2.492230 1.488997 2.520776 2.890079 3.476549 17 H 3.387148 2.155422 3.298155 3.833847 4.309159 18 H 2.984889 2.115135 3.257893 3.476722 3.835241 19 C 3.770107 2.842929 3.778594 4.173781 4.470138 20 C 4.173756 3.778553 2.842725 3.770007 5.067705 21 O 4.509960 3.378608 4.845963 5.156185 5.096074 22 O 5.155928 4.845650 3.378016 4.509598 6.088515 23 O 4.526432 3.718904 3.718847 4.526402 5.389477 6 7 8 9 10 6 H 0.000000 7 C 3.748148 0.000000 8 H 3.852040 1.092078 0.000000 9 C 3.248187 1.398744 2.232638 0.000000 10 H 2.838853 2.232662 2.711059 1.092089 0.000000 11 H 2.515087 3.674329 4.407903 2.581433 2.485681 12 H 4.307089 2.581573 2.485770 3.674507 4.408160 13 C 3.476572 3.196553 4.040238 2.844252 3.492714 14 H 4.309137 3.400406 4.407715 2.890893 3.635282 15 H 3.835373 4.287091 5.063067 3.901301 4.417282 16 C 3.986488 2.844361 3.492721 3.196731 4.040464 17 H 4.929680 2.891284 3.635558 3.400864 4.408187 18 H 4.511869 3.901425 4.417295 4.287217 5.063207 19 C 5.067751 1.489438 2.252216 2.325084 3.354198 20 C 4.470139 2.325101 3.354248 1.489447 2.252244 21 O 6.088717 2.504482 2.930845 3.532900 4.541364 22 O 5.095878 3.532945 4.541502 2.504514 2.930968 23 O 5.389505 2.359714 3.351536 2.359700 3.351499 11 12 13 14 15 11 H 0.000000 12 H 4.888093 0.000000 13 C 2.203955 3.506472 0.000000 14 H 2.484533 4.168389 1.123960 0.000000 15 H 2.591868 4.214024 1.126499 1.799525 0.000000 16 C 3.506509 2.203935 1.521677 2.179673 2.169253 17 H 4.168592 2.484490 2.179671 2.292001 2.900730 18 H 4.213932 2.591903 2.169276 2.900901 2.258496 19 C 4.460338 2.959030 3.480800 3.317039 4.566012 20 C 2.958792 4.460357 2.940565 2.403893 3.962232 21 O 5.599909 3.108309 4.332776 4.167000 5.332339 22 O 3.107672 5.599710 3.465951 2.680616 4.289508 23 O 4.106617 4.106708 3.337880 2.743345 4.376725 16 17 18 19 20 16 C 0.000000 17 H 1.123959 0.000000 18 H 1.126506 1.799505 0.000000 19 C 2.940960 2.404611 3.962753 0.000000 20 C 3.480767 3.317327 4.565968 2.278914 0.000000 21 O 3.466899 2.681876 4.290764 1.220105 3.406564 22 O 4.332287 4.166854 5.331756 3.406599 1.220130 23 O 3.338054 2.743838 4.376998 1.410179 1.410151 21 22 23 21 O 0.000000 22 O 4.439004 0.000000 23 O 2.235220 2.235218 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 -2.296421 -0.703965 -0.665491 2 6 0 -1.384805 -1.359509 0.142719 3 6 0 -1.384974 1.359311 0.142179 4 6 0 -2.296509 0.703290 -0.665771 5 1 0 -2.887078 -1.251066 -1.414452 6 1 0 -2.887344 1.250007 -1.414872 7 6 0 0.299305 -0.699523 -1.109556 8 1 0 -0.090629 -1.355832 -1.890482 9 6 0 0.299238 0.699221 -1.109821 10 1 0 -0.090685 1.355227 -1.891022 11 1 0 -1.217677 2.443936 0.038541 12 1 0 -1.217372 -2.444157 0.039557 13 6 0 -0.962401 0.761017 1.438554 14 1 0 0.050877 1.146224 1.735485 15 1 0 -1.681030 1.129612 2.223864 16 6 0 -0.962438 -0.760660 1.438906 17 1 0 0.050753 -1.145777 1.736248 18 1 0 -1.681239 -1.128884 2.224242 19 6 0 1.423944 -1.139380 -0.237697 20 6 0 1.423645 1.139534 -0.237879 21 8 0 1.882253 -2.219319 0.097476 22 8 0 1.881332 2.219685 0.097554 23 8 0 2.073905 0.000221 0.279473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170049 0.8819725 0.6763622 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 424.7919133555 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= 24.892710 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.838D-01 DiagD=T ESCF= 0.782986 Diff=-0.241D+02 RMSDP= 0.817D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= -1.083031 Diff=-0.187D+01 RMSDP= 0.460D-02. It= 4 PL= 0.717D-02 DiagD=F ESCF= -1.509608 Diff=-0.427D+00 RMSDP= 0.860D-03. It= 5 PL= 0.238D-02 DiagD=F ESCF= -1.382116 Diff= 0.127D+00 RMSDP= 0.470D-03. It= 6 PL= 0.149D-02 DiagD=F ESCF= -1.386010 Diff=-0.389D-02 RMSDP= 0.634D-03. It= 7 PL= 0.415D-03 DiagD=F ESCF= -1.390689 Diff=-0.468D-02 RMSDP= 0.155D-03. It= 8 PL= 0.331D-03 DiagD=F ESCF= -1.389147 Diff= 0.154D-02 RMSDP= 0.113D-03. 3-point extrapolation. It= 9 PL= 0.228D-03 DiagD=F ESCF= -1.389344 Diff=-0.197D-03 RMSDP= 0.255D-03. It= 10 PL= 0.788D-03 DiagD=F ESCF= -1.389468 Diff=-0.124D-03 RMSDP= 0.134D-03. It= 11 PL= 0.219D-03 DiagD=F ESCF= -1.389231 Diff= 0.238D-03 RMSDP= 0.102D-03. It= 12 PL= 0.182D-03 DiagD=F ESCF= -1.389390 Diff=-0.160D-03 RMSDP= 0.300D-03. It= 13 PL= 0.398D-04 DiagD=F ESCF= -1.390190 Diff=-0.800D-03 RMSDP= 0.499D-05. It= 14 PL= 0.415D-04 DiagD=F ESCF= -1.389589 Diff= 0.601D-03 RMSDP= 0.435D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= -1.389589 Diff=-0.268D-06 RMSDP= 0.213D-05. It= 16 PL= 0.325D-05 DiagD=F ESCF= -1.389589 Diff=-0.628D-07 RMSDP= 0.720D-06. It= 17 PL= 0.120D-05 DiagD=F ESCF= -1.389589 Diff= 0.425D-08 RMSDP= 0.472D-06. It= 18 PL= 0.100D-05 DiagD=F ESCF= -1.389589 Diff=-0.353D-08 RMSDP= 0.750D-06. It= 19 PL= 0.337D-06 DiagD=F ESCF= -1.389589 Diff=-0.605D-08 RMSDP= 0.142D-06. It= 20 PL= 0.370D-06 DiagD=F ESCF= -1.389589 Diff= 0.265D-08 RMSDP= 0.100D-06. It= 21 PL= 0.231D-06 DiagD=F ESCF= -1.389589 Diff=-0.187D-09 RMSDP= 0.208D-06. It= 22 PL= 0.386D-07 DiagD=F ESCF= -1.389589 Diff=-0.467D-09 RMSDP= 0.242D-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= 62 J= 55 Difference= 1.6175237073D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1647890354D-04 Energy= -0.051067457654 NIter= 23. Dipole moment= -1.987730 -0.000340 -0.729391 ********************************************************************** 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 -- -1.55751 -1.45645 -1.44644 -1.37113 -1.23657 Alpha occ. eigenvalues -- -1.18824 -1.18279 -0.97234 -0.89410 -0.86650 Alpha occ. eigenvalues -- -0.83307 -0.81351 -0.68108 -0.66459 -0.65467 Alpha occ. eigenvalues -- -0.64497 -0.63321 -0.59214 -0.58305 -0.57121 Alpha occ. eigenvalues -- -0.55606 -0.55031 -0.54515 -0.53058 -0.52119 Alpha occ. eigenvalues -- -0.47889 -0.46852 -0.45632 -0.45532 -0.44446 Alpha occ. eigenvalues -- -0.43414 -0.42695 -0.36895 -0.34146 Alpha virt. eigenvalues -- -0.04190 -0.01917 0.03526 0.05094 0.06236 Alpha virt. eigenvalues -- 0.06517 0.09031 0.10375 0.11635 0.11953 Alpha virt. eigenvalues -- 0.12452 0.12895 0.13441 0.13834 0.14280 Alpha virt. eigenvalues -- 0.14551 0.14904 0.15340 0.15658 0.15939 Alpha virt. eigenvalues -- 0.15946 0.16535 0.17813 0.18308 0.19261 Alpha virt. eigenvalues -- 0.19378 0.22465 0.22811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.094644 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148572 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860962 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860962 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 4.197966 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826017 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.197947 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826014 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862014 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862025 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149828 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893878 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897040 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.149819 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.893890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897048 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676943 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676947 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260049 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260081 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264141 Mulliken atomic charges: 1 1 C -0.148570 2 C -0.094644 3 C -0.094646 4 C -0.148572 5 H 0.139038 6 H 0.139038 7 C -0.197966 8 H 0.173983 9 C -0.197947 10 H 0.173986 11 H 0.137986 12 H 0.137975 13 C -0.149828 14 H 0.106122 15 H 0.102960 16 C -0.149819 17 H 0.106110 18 H 0.102952 19 C 0.323057 20 C 0.323053 21 O -0.260049 22 O -0.260081 23 O -0.264141 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009531 2 C 0.043331 3 C 0.043340 4 C -0.009533 5 H 0.000000 6 H 0.000000 7 C -0.023983 8 H 0.000000 9 C -0.023960 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.059253 14 H 0.000000 15 H 0.000000 16 C 0.059243 17 H 0.000000 18 H 0.000000 19 C 0.323057 20 C 0.323053 21 O -0.260049 22 O -0.260081 23 O -0.264141 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157420 2 C -0.161669 3 C -0.161707 4 C -0.157381 5 H 0.138761 6 H 0.138762 7 C -0.111422 8 H 0.099852 9 C -0.111345 10 H 0.099860 11 H 0.105126 12 H 0.105116 13 C -0.058061 14 H 0.056730 15 H 0.057281 16 C -0.058035 17 H 0.056713 18 H 0.057266 19 C 1.150432 20 C 1.150308 21 O -0.713206 22 O -0.713155 23 O -0.812388 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018659 2 C -0.056553 3 C -0.056581 4 C -0.018619 5 H 0.000000 6 H 0.000000 7 C -0.011570 8 H 0.000000 9 C -0.011486 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.055949 14 H 0.000000 15 H 0.000000 16 C 0.055945 17 H 0.000000 18 H 0.000000 19 C 1.150432 20 C 1.150308 21 O -0.713206 22 O -0.713155 23 O -0.812388 Sum of APT charges= 0.00042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034681 -0.000012289 -0.000150033 2 6 -0.003347631 0.008885275 -0.000055733 3 6 0.001768814 0.008876486 -0.002840680 4 6 -0.000085278 0.000002589 -0.000108457 5 1 0.000007145 -0.000012337 -0.000003735 6 1 -0.000004562 -0.000017200 0.000004862 7 6 0.003472667 -0.008881647 0.000323358 8 1 0.000010903 -0.000015022 0.000032052 9 6 -0.001637941 -0.008869115 0.003070449 10 1 0.000017800 -0.000008926 0.000033815 11 1 0.000010583 0.000001374 0.000012626 12 1 0.000004091 -0.000004901 0.000015721 13 6 0.000042207 0.000011652 -0.000034224 14 1 0.000000152 0.000000456 -0.000013795 15 1 0.000007001 -0.000015631 -0.000010780 16 6 -0.000050777 0.000007756 0.000020178 17 1 -0.000013099 -0.000012779 -0.000012201 18 1 -0.000010648 -0.000018102 -0.000002903 19 6 0.000166600 0.000037414 -0.000094147 20 6 -0.000126937 0.000051123 0.000078736 21 8 0.000015408 0.000012668 -0.000008863 22 8 -0.000061096 -0.000005939 0.000005715 23 8 -0.000150722 -0.000012903 -0.000261962 ------------------------------------------------------------------- Cartesian Forces: Max 0.008885275 RMS 0.002291069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002944697 RMS 0.000660104 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02870 0.00138 0.00318 0.00338 0.00602 Eigenvalues --- 0.00611 0.00953 0.00961 0.01224 0.01256 Eigenvalues --- 0.01292 0.01532 0.01536 0.01831 0.02421 Eigenvalues --- 0.02440 0.03199 0.03375 0.03448 0.03552 Eigenvalues --- 0.03795 0.04144 0.04777 0.07152 0.07492 Eigenvalues --- 0.07861 0.08420 0.08676 0.09178 0.10010 Eigenvalues --- 0.10413 0.11147 0.11250 0.12372 0.13619 Eigenvalues --- 0.16209 0.17160 0.17257 0.22241 0.27351 Eigenvalues --- 0.27916 0.30212 0.30452 0.30859 0.30944 Eigenvalues --- 0.31689 0.33161 0.33522 0.34263 0.34983 Eigenvalues --- 0.36356 0.36561 0.37256 0.37802 0.39624 Eigenvalues --- 0.39650 0.42273 0.49525 0.56236 0.61525 Eigenvalues --- 0.68115 1.11162 1.112851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.08768 0.09086 0.00046 0.12828 -0.05133 R6 R7 R8 R9 R10 1 0.36060 0.11069 -0.00939 -0.01444 0.19021 R11 R12 R13 R14 R15 1 -0.08769 0.36059 0.11070 -0.00939 -0.01444 R16 R17 R18 R19 R20 1 0.19021 0.00046 0.12830 -0.05130 -0.00608 R21 R22 R23 R24 R25 1 -0.09779 0.22108 0.19967 0.00367 -0.00608 R26 R27 R28 R29 R30 1 0.22103 0.19966 0.00368 -0.00266 0.00245 R31 R32 R33 R34 R35 1 0.00278 0.00588 -0.05648 0.00324 -0.00266 R36 R37 R38 R39 R40 1 0.00245 0.00588 -0.05651 0.00328 -0.00274 R41 R42 R43 A1 A2 1 0.00439 -0.00274 0.00440 0.01427 0.01929 A3 A4 A5 A6 A7 1 -0.03517 0.02025 0.03137 0.00637 0.02024 A8 A9 A10 A11 A12 1 0.03137 0.00636 0.01427 -0.03517 0.01929 A13 A14 A15 A16 A17 1 0.05211 0.01083 0.01688 0.05211 0.01687 A18 A19 A20 A21 A22 1 0.01081 0.01213 -0.01470 0.01596 -0.00389 A23 A24 A25 A26 A27 1 -0.00243 -0.00907 0.01597 0.01212 -0.01469 A28 A29 A30 A31 A32 1 -0.00243 -0.00908 -0.00389 0.00535 -0.01272 A33 A34 A35 A36 A37 1 0.00725 0.00537 -0.01273 0.00724 -0.00763 D1 D2 D3 D4 D5 1 0.06230 -0.12379 0.04841 -0.13767 0.00000 D6 D7 D8 D9 D10 1 -0.00799 0.00800 0.00001 0.11767 0.09945 D11 D12 D13 D14 D15 1 0.10597 -0.06191 -0.08012 -0.07360 -0.06230 D16 D17 D18 D19 D20 1 -0.04842 0.12379 0.13767 -0.09947 -0.10599 D21 D22 D23 D24 D25 1 -0.11768 0.08012 0.07359 0.06190 0.00003 D26 D27 D28 D29 D30 1 -0.18686 0.18688 -0.00001 0.17340 0.15783 D31 D32 D33 D34 D35 1 -0.01208 -0.02765 0.01210 0.02766 -0.17341 D36 D37 D38 D39 D40 1 -0.15785 0.00001 0.02597 0.01469 -0.02596 D41 D42 D43 D44 D45 1 0.00001 -0.01128 -0.01468 0.01129 0.00000 D46 D47 D48 D49 1 0.04498 0.03271 -0.04498 -0.03271 RFO step: Lambda0=1.540385823D-03 Lambda=-2.79704769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464315 RMS(Int)= 0.00038526 Iteration 2 RMS(Cart)= 0.00034152 RMS(Int)= 0.00020827 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 -0.00044 0.00000 0.02110 0.02103 2.63540 R2 2.65933 0.00055 0.00000 -0.02104 -0.02089 2.63844 R3 2.07796 0.00000 0.00000 -0.00023 -0.00023 2.07773 R4 4.97648 0.00136 0.00000 -0.00243 -0.00235 4.97413 R5 4.92456 0.00027 0.00000 0.07421 0.07445 4.99901 R6 4.15740 0.00294 0.00000 -0.06676 -0.06685 4.09055 R7 4.55452 0.00139 0.00000 0.02467 0.02446 4.57898 R8 2.08311 -0.00083 0.00000 -0.00025 -0.00019 2.08292 R9 2.81380 -0.00089 0.00000 0.00144 0.00133 2.81513 R10 5.37236 0.00107 0.00000 -0.03719 -0.03734 5.33502 R11 2.61442 -0.00046 0.00000 0.02107 0.02099 2.63541 R12 4.15731 0.00294 0.00000 -0.06667 -0.06676 4.09054 R13 4.55463 0.00140 0.00000 0.02454 0.02434 4.57897 R14 2.08311 -0.00083 0.00000 -0.00025 -0.00019 2.08292 R15 2.81380 -0.00089 0.00000 0.00144 0.00133 2.81513 R16 5.37197 0.00107 0.00000 -0.03680 -0.03696 5.33501 R17 2.07796 0.00000 0.00000 -0.00023 -0.00023 2.07773 R18 4.97651 0.00136 0.00000 -0.00245 -0.00237 4.97414 R19 4.92487 0.00027 0.00000 0.07394 0.07417 4.99905 R20 2.06373 -0.00064 0.00000 0.00072 0.00076 2.06449 R21 2.64324 -0.00097 0.00000 0.02225 0.02229 2.66553 R22 4.87847 0.00155 0.00000 -0.05151 -0.05162 4.82684 R23 5.37506 0.00140 0.00000 -0.02519 -0.02509 5.34997 R24 2.81463 -0.00083 0.00000 -0.00300 -0.00285 2.81178 R25 2.06375 -0.00065 0.00000 0.00070 0.00074 2.06449 R26 4.87820 0.00156 0.00000 -0.05122 -0.05134 4.82686 R27 5.37486 0.00140 0.00000 -0.02503 -0.02493 5.34993 R28 2.81465 -0.00084 0.00000 -0.00302 -0.00287 2.81178 R29 2.12398 -0.00004 0.00000 0.00006 0.00010 2.12408 R30 2.12877 -0.00001 0.00000 -0.00065 -0.00065 2.12812 R31 2.87555 0.00026 0.00000 0.00079 0.00078 2.87633 R32 4.54270 0.00029 0.00000 0.02104 0.02111 4.56381 R33 5.06563 -0.00026 0.00000 0.02011 0.02009 5.08572 R34 5.18417 0.00010 0.00000 0.02423 0.02431 5.20848 R35 2.12397 -0.00004 0.00000 0.00006 0.00010 2.12407 R36 2.12879 -0.00001 0.00000 -0.00066 -0.00066 2.12812 R37 4.54406 0.00028 0.00000 0.01983 0.01990 4.56396 R38 5.06801 -0.00026 0.00000 0.01801 0.01799 5.08601 R39 5.18510 0.00010 0.00000 0.02330 0.02337 5.20848 R40 2.30567 0.00010 0.00000 0.00085 0.00086 2.30653 R41 2.66485 -0.00015 0.00000 -0.00092 -0.00110 2.66375 R42 2.30571 0.00005 0.00000 0.00081 0.00081 2.30653 R43 2.66480 -0.00014 0.00000 -0.00087 -0.00105 2.66375 A1 2.06462 0.00015 0.00000 -0.00364 -0.00379 2.06083 A2 2.11308 -0.00007 0.00000 -0.00553 -0.00548 2.10761 A3 2.09136 -0.00006 0.00000 0.01041 0.01049 2.10185 A4 2.10790 0.00011 0.00000 -0.00509 -0.00531 2.10259 A5 2.10005 -0.00004 0.00000 -0.01139 -0.01177 2.08827 A6 2.01985 0.00031 0.00000 0.00242 0.00212 2.02197 A7 2.10790 0.00010 0.00000 -0.00509 -0.00531 2.10259 A8 2.10006 -0.00004 0.00000 -0.01140 -0.01179 2.08828 A9 2.01988 0.00030 0.00000 0.00239 0.00209 2.02197 A10 2.06465 0.00015 0.00000 -0.00367 -0.00382 2.06083 A11 2.09135 -0.00006 0.00000 0.01042 0.01050 2.10186 A12 2.11309 -0.00007 0.00000 -0.00554 -0.00549 2.10761 A13 2.21532 0.00007 0.00000 -0.01759 -0.01850 2.19683 A14 2.10681 0.00013 0.00000 -0.00495 -0.00583 2.10097 A15 1.87074 0.00023 0.00000 -0.00352 -0.00362 1.86712 A16 2.21535 0.00007 0.00000 -0.01762 -0.01853 2.19682 A17 1.87075 0.00022 0.00000 -0.00353 -0.00363 1.86712 A18 2.10682 0.00013 0.00000 -0.00496 -0.00585 2.10097 A19 1.92639 -0.00009 0.00000 -0.00192 -0.00192 1.92447 A20 1.86965 -0.00006 0.00000 0.00339 0.00345 1.87310 A21 1.98450 0.00025 0.00000 -0.00385 -0.00398 1.98052 A22 1.85334 0.00009 0.00000 0.00180 0.00182 1.85517 A23 1.92057 -0.00008 0.00000 -0.00011 -0.00001 1.92056 A24 1.90395 -0.00012 0.00000 0.00122 0.00116 1.90511 A25 1.98448 0.00025 0.00000 -0.00384 -0.00397 1.98052 A26 1.92644 -0.00009 0.00000 -0.00195 -0.00196 1.92448 A27 1.86963 -0.00006 0.00000 0.00340 0.00346 1.87309 A28 1.92057 -0.00008 0.00000 -0.00011 -0.00001 1.92056 A29 1.90398 -0.00012 0.00000 0.00120 0.00114 1.90511 A30 1.85331 0.00009 0.00000 0.00184 0.00186 1.85517 A31 2.35438 0.00010 0.00000 -0.00054 -0.00062 2.35376 A32 1.90080 -0.00022 0.00000 0.00255 0.00268 1.90348 A33 2.02796 0.00012 0.00000 -0.00195 -0.00202 2.02594 A34 2.35438 0.00010 0.00000 -0.00055 -0.00063 2.35376 A35 1.90080 -0.00021 0.00000 0.00255 0.00269 1.90348 A36 2.02797 0.00012 0.00000 -0.00195 -0.00202 2.02594 A37 1.88160 -0.00002 0.00000 0.00189 0.00181 1.88342 D1 -2.94136 0.00048 0.00000 -0.00674 -0.00670 -2.94806 D2 0.56654 -0.00076 0.00000 0.03756 0.03733 0.60388 D3 0.02015 0.00057 0.00000 0.00216 0.00224 0.02239 D4 -2.75514 -0.00067 0.00000 0.04646 0.04627 -2.70886 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.96395 0.00009 0.00000 0.00698 0.00708 2.97103 D7 -2.96381 -0.00009 0.00000 -0.00711 -0.00722 -2.97103 D8 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D9 -0.54243 0.00070 0.00000 -0.03566 -0.03542 -0.57786 D10 -2.71040 0.00070 0.00000 -0.03111 -0.03095 -2.74134 D11 1.56238 0.00066 0.00000 -0.03417 -0.03406 1.52831 D12 2.94779 -0.00044 0.00000 0.00784 0.00798 2.95576 D13 0.77982 -0.00044 0.00000 0.01238 0.01245 0.79227 D14 -1.23059 -0.00048 0.00000 0.00933 0.00934 -1.22125 D15 2.94132 -0.00048 0.00000 0.00677 0.00673 2.94806 D16 -0.02032 -0.00056 0.00000 -0.00199 -0.00207 -0.02239 D17 -0.56644 0.00076 0.00000 -0.03766 -0.03744 -0.60387 D18 2.75510 0.00067 0.00000 -0.04643 -0.04624 2.70887 D19 2.71007 -0.00069 0.00000 0.03142 0.03125 2.74132 D20 -1.56268 -0.00066 0.00000 0.03445 0.03434 -1.52834 D21 0.54212 -0.00070 0.00000 0.03594 0.03571 0.57784 D22 -0.78002 0.00044 0.00000 -0.01220 -0.01227 -0.79229 D23 1.23042 0.00047 0.00000 -0.00917 -0.00918 1.22124 D24 -2.94797 0.00044 0.00000 -0.00768 -0.00781 -2.95578 D25 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D26 -2.69351 -0.00103 0.00000 0.06147 0.06093 -2.63258 D27 2.69320 0.00103 0.00000 -0.06121 -0.06067 2.63253 D28 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00002 D29 -0.39627 0.00075 0.00000 -0.06645 -0.06649 -0.46275 D30 2.73480 0.00082 0.00000 -0.05840 -0.05842 2.67638 D31 -3.12306 -0.00019 0.00000 -0.00583 -0.00581 -3.12888 D32 0.00800 -0.00012 0.00000 0.00222 0.00225 0.01026 D33 3.12390 0.00018 0.00000 0.00504 0.00502 3.12892 D34 -0.00763 0.00012 0.00000 -0.00256 -0.00260 -0.01023 D35 0.39698 -0.00076 0.00000 0.06580 0.06584 0.46281 D36 -2.73455 -0.00082 0.00000 0.05819 0.05822 -2.67634 D37 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D38 2.17131 0.00000 0.00000 -0.00568 -0.00568 2.16563 D39 -2.08521 0.00000 0.00000 -0.00284 -0.00279 -2.08800 D40 -2.17090 0.00000 0.00000 0.00530 0.00530 -2.16560 D41 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00002 D42 2.02689 0.00000 0.00000 0.00264 0.00269 2.02958 D43 2.08559 0.00000 0.00000 0.00249 0.00244 2.08803 D44 -2.02646 0.00000 0.00000 -0.00302 -0.00307 -2.02954 D45 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D46 -0.01275 0.00019 0.00000 -0.00384 -0.00391 -0.01665 D47 3.12054 0.00025 0.00000 0.00252 0.00246 3.12300 D48 0.01261 -0.00019 0.00000 0.00397 0.00404 0.01664 D49 -3.12104 -0.00024 0.00000 -0.00204 -0.00198 -3.12302 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.067789 0.001800 NO RMS Displacement 0.014731 0.001200 NO Predicted change in Energy= 6.662828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002719 0.007677 -0.006683 2 6 0 0.007870 -0.019215 1.387644 3 6 0 2.393168 -0.019106 0.103612 4 6 0 1.232110 0.007734 -0.668478 5 1 0 -0.931996 -0.132829 -0.568322 6 1 0 1.278005 -0.132724 -1.757990 7 6 0 0.780243 -2.040306 1.452665 8 1 0 -0.164172 -2.412305 1.048672 9 6 0 2.022270 -2.040237 0.784091 10 1 0 2.205149 -2.412200 -0.226706 11 1 0 3.372967 -0.202920 -0.366627 12 1 0 -0.924169 -0.203119 1.946572 13 6 0 2.424035 0.690695 1.412979 14 1 0 3.218212 0.250761 2.075660 15 1 0 2.734739 1.754065 1.210665 16 6 0 1.083793 0.690641 2.134441 17 1 0 1.199664 0.250704 3.162267 18 1 0 0.743747 1.753986 2.282405 19 6 0 1.070271 -2.147541 2.908109 20 6 0 3.077450 -2.147407 1.827665 21 8 0 0.389759 -2.201570 3.919917 22 8 0 4.296773 -2.201282 1.816808 23 8 0 2.466310 -2.196339 3.096946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394596 0.000000 3 C 2.393142 2.708946 0.000000 4 C 1.396200 2.393142 1.394596 0.000000 5 H 1.099487 2.173030 3.394281 2.170977 0.000000 6 H 2.170978 3.394281 2.173031 1.099487 2.509863 7 C 2.632199 2.164623 2.916629 2.982935 3.264141 8 H 2.645361 2.423093 3.627745 3.279451 2.898316 9 C 2.982928 2.916610 2.164622 2.632204 3.767614 10 H 3.279467 3.627745 2.423089 2.645382 3.892802 11 H 3.395950 3.799354 1.102233 2.172270 4.310255 12 H 2.172270 1.102233 3.799354 3.395951 2.515888 13 C 2.888724 2.518426 1.489702 2.493910 3.983301 14 H 3.838572 3.294321 2.154646 3.396168 4.935788 15 H 3.463486 3.257554 2.118106 2.973002 4.491114 16 C 2.493906 1.489702 2.518426 2.888721 3.470797 17 H 3.396171 2.154649 3.294332 3.838579 4.313741 18 H 2.972985 2.118101 3.257542 3.463466 3.807207 19 C 3.778974 2.823168 3.761050 4.178921 4.489289 20 C 4.178897 3.761002 2.823166 3.778973 5.086740 21 O 4.522030 3.364657 4.831251 5.161778 5.115762 22 O 5.161736 4.831179 3.364617 4.522008 6.107976 23 O 4.534256 3.702095 3.702127 4.534270 5.407472 6 7 8 9 10 6 H 0.000000 7 C 3.767618 0.000000 8 H 3.892778 1.092480 0.000000 9 C 3.264156 1.410540 2.233599 0.000000 10 H 2.898351 2.233596 2.690775 1.092480 0.000000 11 H 2.515887 3.661698 4.404067 2.554265 2.502857 12 H 4.310256 2.554255 2.502863 3.661676 4.404067 13 C 3.470800 3.187788 4.057110 2.831060 3.516309 14 H 4.313739 3.403058 4.425737 2.889135 3.663133 15 H 3.807225 4.275029 5.078244 3.884109 4.438949 16 C 3.983299 2.831083 3.516331 3.187770 4.057102 17 H 4.935796 2.889182 3.663188 3.403059 4.425742 18 H 4.491091 3.884127 4.438963 4.275007 5.078231 19 C 5.086760 1.487929 2.247545 2.330079 3.344407 20 C 4.489306 2.330076 3.344415 1.487930 2.247546 21 O 6.108006 2.503161 2.931773 3.539000 4.531499 22 O 5.115768 3.538997 4.531511 2.503159 2.931779 23 O 5.407493 2.360261 3.340884 2.360262 3.340878 11 12 13 14 15 11 H 0.000000 12 H 4.880191 0.000000 13 C 2.205905 3.506294 0.000000 14 H 2.488883 4.169172 1.124012 0.000000 15 H 2.593256 4.214230 1.126155 1.800524 0.000000 16 C 3.506296 2.205904 1.522089 2.180068 2.170219 17 H 4.169186 2.488882 2.180066 2.292434 2.902637 18 H 4.214219 2.593258 2.170220 2.902655 2.261122 19 C 4.450601 2.946714 3.481906 3.325429 4.568840 20 C 2.946740 4.450545 2.941723 2.415062 3.964798 21 O 5.591832 3.100695 4.334537 4.173172 5.337230 22 O 3.100687 5.591756 3.468970 2.691248 4.295595 23 O 4.097814 4.097760 3.342528 2.756208 4.385864 16 17 18 19 20 16 C 0.000000 17 H 1.124010 0.000000 18 H 1.126155 1.800520 0.000000 19 C 2.941772 2.415143 3.964849 0.000000 20 C 3.481852 3.325384 4.568787 2.279501 0.000000 21 O 3.469077 2.691398 4.295716 1.220562 3.406484 22 O 4.334438 4.173078 5.337126 3.406485 1.220562 23 O 3.342518 2.756207 4.385860 1.409598 1.409596 21 22 23 21 O 0.000000 22 O 4.437097 0.000000 23 O 2.233690 2.233690 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 -2.306118 -0.698182 -0.661567 2 6 0 -1.367110 -1.354498 0.133676 3 6 0 -1.367200 1.354448 0.133587 4 6 0 -2.306165 0.698017 -0.661612 5 1 0 -2.915074 -1.255058 -1.388158 6 1 0 -2.915159 1.254805 -1.388239 7 6 0 0.289435 -0.705291 -1.099200 8 1 0 -0.065589 -1.345435 -1.910178 9 6 0 0.289396 0.705249 -1.099224 10 1 0 -0.065640 1.345340 -1.910238 11 1 0 -1.207665 2.440073 0.029255 12 1 0 -1.207501 -2.440119 0.029416 13 6 0 -0.963345 0.761076 1.438970 14 1 0 0.047053 1.146287 1.745747 15 1 0 -1.691243 1.130599 2.214755 16 6 0 -0.963305 -0.761014 1.439022 17 1 0 0.047105 -1.146148 1.745848 18 1 0 -1.691198 -1.130523 2.214818 19 6 0 1.423103 -1.139728 -0.238970 20 6 0 1.423027 1.139773 -0.238989 21 8 0 1.884518 -2.218506 0.097338 22 8 0 1.884352 2.218590 0.097320 23 8 0 2.075454 0.000050 0.273193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207284 0.8823956 0.6763431 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 424.9178907972 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= 12.561309 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.371811 Diff=-0.129D+02 RMSDP= 0.522D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.267853 Diff=-0.896D+00 RMSDP= 0.248D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.410030 Diff=-0.142D+00 RMSDP= 0.427D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.371949 Diff= 0.381D-01 RMSDP= 0.267D-03. It= 6 PL= 0.619D-03 DiagD=F ESCF= -1.373200 Diff=-0.125D-02 RMSDP= 0.377D-03. It= 7 PL= 0.186D-03 DiagD=F ESCF= -1.374864 Diff=-0.166D-02 RMSDP= 0.952D-04. It= 8 PL= 0.163D-03 DiagD=F ESCF= -1.374331 Diff= 0.533D-03 RMSDP= 0.722D-04. 3-point extrapolation. It= 9 PL= 0.119D-03 DiagD=F ESCF= -1.374413 Diff=-0.818D-04 RMSDP= 0.202D-03. It= 10 PL= 0.491D-03 DiagD=F ESCF= -1.374444 Diff=-0.305D-04 RMSDP= 0.821D-04. It= 11 PL= 0.127D-03 DiagD=F ESCF= -1.374381 Diff= 0.622D-04 RMSDP= 0.622D-04. It= 12 PL= 0.993D-04 DiagD=F ESCF= -1.374442 Diff=-0.606D-04 RMSDP= 0.205D-03. It= 13 PL= 0.129D-04 DiagD=F ESCF= -1.374811 Diff=-0.369D-03 RMSDP= 0.240D-05. It= 14 PL= 0.686D-05 DiagD=F ESCF= -1.374525 Diff= 0.286D-03 RMSDP= 0.173D-05. It= 15 PL= 0.347D-05 DiagD=F ESCF= -1.374525 Diff=-0.480D-07 RMSDP= 0.183D-05. It= 16 PL= 0.208D-05 DiagD=F ESCF= -1.374525 Diff=-0.416D-07 RMSDP= 0.667D-06. It= 17 PL= 0.115D-05 DiagD=F ESCF= -1.374525 Diff= 0.439D-08 RMSDP= 0.499D-06. 3-point extrapolation. It= 18 PL= 0.809D-06 DiagD=F ESCF= -1.374525 Diff=-0.402D-08 RMSDP= 0.121D-05. It= 19 PL= 0.305D-05 DiagD=F ESCF= -1.374525 Diff=-0.199D-08 RMSDP= 0.585D-06. It= 20 PL= 0.930D-06 DiagD=F ESCF= -1.374525 Diff= 0.392D-08 RMSDP= 0.440D-06. It= 21 PL= 0.691D-06 DiagD=F ESCF= -1.374525 Diff=-0.305D-08 RMSDP= 0.119D-05. It= 22 PL= 0.211D-06 DiagD=F ESCF= -1.374525 Diff=-0.131D-07 RMSDP= 0.473D-07. Energy= -0.050513845899 NIter= 23. Dipole moment= -2.080399 -0.000063 -0.696952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408347 -0.000032093 -0.001545295 2 6 0.000186142 -0.001136980 0.001219298 3 6 0.000914130 -0.001136666 0.000826717 4 6 -0.001513954 -0.000032357 -0.000509108 5 1 -0.000008078 0.000128361 -0.000018195 6 1 -0.000010766 0.000128387 -0.000016700 7 6 -0.001326692 0.001008520 0.000509957 8 1 -0.000121591 -0.000161120 -0.000020943 9 6 0.001155896 0.001007113 -0.000825926 10 1 0.000049861 -0.000160675 -0.000113629 11 1 0.000076706 0.000100637 -0.000073685 12 1 -0.000104204 0.000100817 0.000023452 13 6 0.000017184 0.000264852 0.000112615 14 1 -0.000017348 0.000002685 -0.000009159 15 1 0.000014357 0.000004211 0.000030639 16 6 0.000084657 0.000265267 0.000075807 17 1 0.000001778 0.000000732 -0.000018847 18 1 0.000017878 0.000004414 0.000028851 19 6 -0.000034604 -0.000205940 0.000237042 20 6 0.000217124 -0.000206563 0.000100625 21 8 0.000000465 0.000023863 -0.000030407 22 8 -0.000024445 0.000022805 -0.000015983 23 8 0.000017156 0.000009729 0.000032873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545295 RMS 0.000501240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001265942 RMS 0.000224042 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03506 0.00138 0.00318 0.00342 0.00611 Eigenvalues --- 0.00614 0.00961 0.01013 0.01256 0.01270 Eigenvalues --- 0.01292 0.01536 0.01542 0.01837 0.02421 Eigenvalues --- 0.02432 0.03199 0.03375 0.03446 0.03552 Eigenvalues --- 0.03795 0.04144 0.04774 0.07146 0.07489 Eigenvalues --- 0.07847 0.08417 0.08675 0.09178 0.10001 Eigenvalues --- 0.10405 0.11142 0.11249 0.12371 0.13616 Eigenvalues --- 0.16202 0.17157 0.17252 0.22235 0.27342 Eigenvalues --- 0.27914 0.30207 0.30450 0.30855 0.30942 Eigenvalues --- 0.31688 0.33158 0.33509 0.34258 0.34980 Eigenvalues --- 0.36355 0.36558 0.37247 0.37798 0.39480 Eigenvalues --- 0.39642 0.42269 0.49506 0.56226 0.61523 Eigenvalues --- 0.68012 1.11161 1.112841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09498 0.09573 0.00061 0.12079 -0.05880 R6 R7 R8 R9 R10 1 0.36020 0.11013 -0.01062 -0.01577 0.18568 R11 R12 R13 R14 R15 1 -0.09498 0.36019 0.11015 -0.01062 -0.01577 R16 R17 R18 R19 R20 1 0.18563 0.00061 0.12079 -0.05875 -0.00770 R21 R22 R23 R24 R25 1 -0.10594 0.21681 0.19728 0.00152 -0.00770 R26 R27 R28 R29 R30 1 0.21677 0.19725 0.00151 -0.00317 0.00254 R31 R32 R33 R34 R35 1 0.00286 0.00252 -0.05883 -0.00180 -0.00317 R36 R37 R38 R39 R40 1 0.00254 0.00272 -0.05850 -0.00164 -0.00263 R41 R42 R43 A1 A2 1 0.00571 -0.00264 0.00572 0.01440 0.01996 A3 A4 A5 A6 A7 1 -0.03668 0.02225 0.03553 0.00862 0.02225 A8 A9 A10 A11 A12 1 0.03554 0.00862 0.01440 -0.03668 0.01996 A13 A14 A15 A16 A17 1 0.05706 0.01610 0.01888 0.05706 0.01888 A18 A19 A20 A21 A22 1 0.01610 0.01381 -0.01570 0.01607 -0.00430 A23 A24 A25 A26 A27 1 -0.00334 -0.00846 0.01607 0.01382 -0.01570 A28 A29 A30 A31 A32 1 -0.00334 -0.00846 -0.00431 0.00659 -0.01437 A33 A34 A35 A36 A37 1 0.00774 0.00660 -0.01437 0.00773 -0.00814 D1 D2 D3 D4 D5 1 0.06457 -0.12212 0.04565 -0.14104 0.00001 D6 D7 D8 D9 D10 1 -0.01309 0.01311 0.00002 0.11587 0.09774 D11 D12 D13 D14 D15 1 0.10440 -0.06523 -0.08336 -0.07671 -0.06459 D16 D17 D18 D19 D20 1 -0.04567 0.12212 0.14104 -0.09779 -0.10444 D21 D22 D23 D24 D25 1 -0.11592 0.08332 0.07667 0.06520 -0.00002 D26 D27 D28 D29 D30 1 -0.18481 0.18477 -0.00003 0.17621 0.15876 D31 D32 D33 D34 D35 1 -0.01064 -0.02809 0.01074 0.02814 -0.17612 D36 D37 D38 D39 D40 1 -0.15873 0.00003 0.02742 0.01544 -0.02735 D41 D42 D43 D44 D45 1 0.00004 -0.01194 -0.01537 0.01202 0.00003 D46 D47 D48 D49 1 0.04588 0.03212 -0.04590 -0.03218 RFO step: Lambda0=3.999940777D-05 Lambda=-1.59639015D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219847 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63540 0.00127 0.00000 -0.00062 -0.00062 2.63478 R2 2.63844 -0.00044 0.00000 0.00122 0.00122 2.63966 R3 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R4 4.97413 0.00008 0.00000 0.00590 0.00590 4.98004 R5 4.99901 0.00011 0.00000 -0.00370 -0.00370 4.99531 R6 4.09055 -0.00050 0.00000 0.01211 0.01211 4.10265 R7 4.57898 -0.00018 0.00000 0.00045 0.00045 4.57943 R8 2.08292 0.00017 0.00000 0.00001 0.00001 2.08293 R9 2.81513 0.00029 0.00000 0.00011 0.00011 2.81523 R10 5.33502 -0.00014 0.00000 0.01182 0.01182 5.34684 R11 2.63541 0.00127 0.00000 -0.00062 -0.00063 2.63478 R12 4.09054 -0.00050 0.00000 0.01210 0.01210 4.10265 R13 4.57897 -0.00018 0.00000 0.00046 0.00046 4.57943 R14 2.08292 0.00017 0.00000 0.00001 0.00001 2.08293 R15 2.81513 0.00029 0.00000 0.00011 0.00011 2.81523 R16 5.33501 -0.00014 0.00000 0.01182 0.01182 5.34683 R17 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R18 4.97414 0.00008 0.00000 0.00589 0.00589 4.98004 R19 4.99905 0.00011 0.00000 -0.00373 -0.00373 4.99532 R20 2.06449 0.00023 0.00000 0.00016 0.00016 2.06464 R21 2.66553 0.00118 0.00000 -0.00102 -0.00102 2.66452 R22 4.82684 -0.00016 0.00000 0.01275 0.01275 4.83959 R23 5.34997 -0.00008 0.00000 0.00537 0.00537 5.35535 R24 2.81178 0.00026 0.00000 0.00045 0.00045 2.81223 R25 2.06449 0.00023 0.00000 0.00016 0.00016 2.06464 R26 4.82686 -0.00016 0.00000 0.01272 0.01272 4.83958 R27 5.34993 -0.00008 0.00000 0.00541 0.00541 5.35534 R28 2.81178 0.00026 0.00000 0.00045 0.00045 2.81223 R29 2.12408 0.00004 0.00000 0.00001 0.00001 2.12408 R30 2.12812 0.00000 0.00000 0.00000 0.00000 2.12813 R31 2.87633 0.00013 0.00000 -0.00005 -0.00005 2.87628 R32 4.56381 0.00003 0.00000 0.00196 0.00196 4.56577 R33 5.08572 0.00007 0.00000 0.00301 0.00301 5.08873 R34 5.20848 0.00002 0.00000 0.00364 0.00364 5.21212 R35 2.12407 0.00004 0.00000 0.00001 0.00001 2.12408 R36 2.12812 0.00000 0.00000 0.00000 0.00000 2.12813 R37 4.56396 0.00003 0.00000 0.00184 0.00184 4.56579 R38 5.08601 0.00007 0.00000 0.00276 0.00276 5.08877 R39 5.20848 0.00002 0.00000 0.00365 0.00365 5.21213 R40 2.30653 -0.00006 0.00000 -0.00013 -0.00013 2.30640 R41 2.66375 0.00011 0.00000 0.00009 0.00009 2.66385 R42 2.30653 -0.00006 0.00000 -0.00013 -0.00013 2.30640 R43 2.66375 0.00011 0.00000 0.00010 0.00010 2.66385 A1 2.06083 0.00000 0.00000 0.00080 0.00079 2.06162 A2 2.10761 0.00002 0.00000 0.00022 0.00022 2.10783 A3 2.10185 0.00000 0.00000 -0.00068 -0.00068 2.10118 A4 2.10259 0.00004 0.00000 0.00026 0.00026 2.10286 A5 2.08827 -0.00006 0.00000 0.00096 0.00096 2.08923 A6 2.02197 -0.00001 0.00000 0.00006 0.00006 2.02202 A7 2.10259 0.00004 0.00000 0.00027 0.00027 2.10286 A8 2.08828 -0.00006 0.00000 0.00096 0.00095 2.08923 A9 2.02197 -0.00001 0.00000 0.00006 0.00006 2.02202 A10 2.06083 0.00000 0.00000 0.00080 0.00079 2.06162 A11 2.10186 0.00000 0.00000 -0.00068 -0.00068 2.10118 A12 2.10761 0.00002 0.00000 0.00022 0.00022 2.10783 A13 2.19683 0.00003 0.00000 0.00223 0.00222 2.19905 A14 2.10097 0.00006 0.00000 0.00059 0.00058 2.10155 A15 1.86712 -0.00015 0.00000 0.00018 0.00018 1.86730 A16 2.19682 0.00003 0.00000 0.00224 0.00223 2.19905 A17 1.86712 -0.00015 0.00000 0.00018 0.00018 1.86730 A18 2.10097 0.00006 0.00000 0.00059 0.00058 2.10155 A19 1.92447 -0.00009 0.00000 -0.00039 -0.00038 1.92409 A20 1.87310 0.00002 0.00000 -0.00010 -0.00010 1.87300 A21 1.98052 0.00008 0.00000 0.00083 0.00083 1.98135 A22 1.85517 0.00003 0.00000 -0.00012 -0.00012 1.85504 A23 1.92056 0.00003 0.00000 -0.00030 -0.00030 1.92026 A24 1.90511 -0.00007 0.00000 0.00003 0.00003 1.90514 A25 1.98052 0.00008 0.00000 0.00083 0.00083 1.98135 A26 1.92448 -0.00009 0.00000 -0.00039 -0.00039 1.92409 A27 1.87309 0.00002 0.00000 -0.00010 -0.00010 1.87300 A28 1.92056 0.00003 0.00000 -0.00030 -0.00030 1.92026 A29 1.90511 -0.00007 0.00000 0.00003 0.00003 1.90514 A30 1.85517 0.00003 0.00000 -0.00012 -0.00012 1.85504 A31 2.35376 -0.00004 0.00000 -0.00009 -0.00009 2.35367 A32 1.90348 0.00004 0.00000 -0.00019 -0.00019 1.90329 A33 2.02594 0.00000 0.00000 0.00028 0.00028 2.02622 A34 2.35376 -0.00004 0.00000 -0.00009 -0.00009 2.35367 A35 1.90348 0.00004 0.00000 -0.00019 -0.00019 1.90329 A36 2.02594 0.00000 0.00000 0.00028 0.00028 2.02622 A37 1.88342 0.00022 0.00000 0.00004 0.00004 1.88346 D1 -2.94806 -0.00016 0.00000 -0.00128 -0.00128 -2.94934 D2 0.60388 -0.00006 0.00000 -0.00487 -0.00487 0.59900 D3 0.02239 -0.00001 0.00000 0.00092 0.00092 0.02331 D4 -2.70886 0.00009 0.00000 -0.00266 -0.00267 -2.71153 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.97103 0.00015 0.00000 0.00229 0.00229 2.97332 D7 -2.97103 -0.00015 0.00000 -0.00229 -0.00229 -2.97332 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.57786 0.00004 0.00000 0.00465 0.00465 -0.57320 D10 -2.74134 0.00001 0.00000 0.00474 0.00474 -2.73661 D11 1.52831 0.00001 0.00000 0.00514 0.00514 1.53345 D12 2.95576 0.00012 0.00000 0.00119 0.00119 2.95695 D13 0.79227 0.00009 0.00000 0.00127 0.00128 0.79355 D14 -1.22125 0.00009 0.00000 0.00168 0.00168 -1.21958 D15 2.94806 0.00016 0.00000 0.00128 0.00129 2.94934 D16 -0.02239 0.00001 0.00000 -0.00092 -0.00092 -0.02331 D17 -0.60387 0.00006 0.00000 0.00487 0.00487 -0.59900 D18 2.70887 -0.00009 0.00000 0.00266 0.00266 2.71153 D19 2.74132 -0.00001 0.00000 -0.00472 -0.00472 2.73660 D20 -1.52834 -0.00001 0.00000 -0.00512 -0.00512 -1.53346 D21 0.57784 -0.00004 0.00000 -0.00464 -0.00464 0.57320 D22 -0.79229 -0.00009 0.00000 -0.00126 -0.00126 -0.79355 D23 1.22124 -0.00010 0.00000 -0.00166 -0.00166 1.21957 D24 -2.95578 -0.00012 0.00000 -0.00118 -0.00118 -2.95696 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 -2.63258 0.00012 0.00000 -0.00599 -0.00599 -2.63857 D27 2.63253 -0.00012 0.00000 0.00602 0.00603 2.63856 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.46275 -0.00013 0.00000 0.00610 0.00610 -0.45665 D30 2.67638 -0.00008 0.00000 0.00581 0.00581 2.68219 D31 -3.12888 -0.00002 0.00000 -0.00009 -0.00009 -3.12896 D32 0.01026 0.00004 0.00000 -0.00038 -0.00038 0.00988 D33 3.12892 0.00002 0.00000 0.00005 0.00005 3.12897 D34 -0.01023 -0.00004 0.00000 0.00035 0.00035 -0.00988 D35 0.46281 0.00013 0.00000 -0.00615 -0.00615 0.45666 D36 -2.67634 0.00008 0.00000 -0.00585 -0.00585 -2.68218 D37 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D38 2.16563 -0.00004 0.00000 -0.00015 -0.00015 2.16549 D39 -2.08800 -0.00003 0.00000 -0.00045 -0.00045 -2.08844 D40 -2.16560 0.00004 0.00000 0.00012 0.00012 -2.16548 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 2.02958 0.00001 0.00000 -0.00032 -0.00032 2.02926 D43 2.08803 0.00003 0.00000 0.00042 0.00042 2.08845 D44 -2.02954 -0.00001 0.00000 0.00028 0.00028 -2.02925 D45 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D46 -0.01665 -0.00006 0.00000 0.00060 0.00060 -0.01606 D47 3.12300 -0.00002 0.00000 0.00037 0.00037 3.12337 D48 0.01664 0.00006 0.00000 -0.00059 -0.00059 0.01605 D49 -3.12302 0.00002 0.00000 -0.00035 -0.00035 -3.12337 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.008285 0.001800 NO RMS Displacement 0.002198 0.001200 NO Predicted change in Energy= 1.204031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002031 0.007017 -0.007286 2 6 0 0.006098 -0.016221 1.386780 3 6 0 2.393421 -0.016114 0.101678 4 6 0 1.231996 0.007073 -0.669379 5 1 0 -0.932236 -0.134166 -0.569473 6 1 0 1.277201 -0.134066 -1.758819 7 6 0 0.781202 -2.043062 1.453874 8 1 0 -0.165406 -2.409909 1.050079 9 6 0 2.022752 -2.043006 0.785546 10 1 0 2.206985 -2.409805 -0.226980 11 1 0 3.373383 -0.198542 -0.368771 12 1 0 -0.926215 -0.198735 1.945714 13 6 0 2.423641 0.691514 1.412299 14 1 0 3.217217 0.249815 2.074533 15 1 0 2.735424 1.754939 1.211930 16 6 0 1.083418 0.691455 2.133743 17 1 0 1.199237 0.249731 3.160816 18 1 0 0.744403 1.754852 2.283695 19 6 0 1.071043 -2.149869 2.909630 20 6 0 3.078311 -2.149773 1.829116 21 8 0 0.390312 -2.203616 3.921222 22 8 0 4.297571 -2.203425 1.817941 23 8 0 2.467128 -2.198922 3.098425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394266 0.000000 3 C 2.393983 2.711235 0.000000 4 C 1.396846 2.393983 1.394266 0.000000 5 H 1.099473 2.172857 3.394758 2.171135 0.000000 6 H 2.171135 3.394758 2.172857 1.099473 2.509214 7 C 2.635322 2.171031 2.921678 2.985712 3.267061 8 H 2.643405 2.423329 3.630057 3.278882 2.896547 9 C 2.985714 2.921683 2.171027 2.635322 3.769841 10 H 3.278889 3.630064 2.423330 2.643410 3.892370 11 H 3.396902 3.801816 1.102237 2.172138 4.310775 12 H 2.172138 1.102237 3.801816 3.396902 2.516023 13 C 2.889283 2.519137 1.489758 2.494366 3.983853 14 H 3.838013 3.294702 2.154417 3.395450 4.935197 15 H 3.465999 3.258342 2.118077 2.975677 4.493756 16 C 2.494366 1.489758 2.519137 2.889282 3.471584 17 H 3.395451 2.154418 3.294704 3.838014 4.313423 18 H 2.975674 2.118077 3.258340 3.465996 3.810522 19 C 3.781977 2.829423 3.766456 4.181819 4.492254 20 C 4.181820 3.766457 2.829419 3.781976 5.089242 21 O 4.524471 3.369825 4.835961 5.164223 5.118408 22 O 5.164221 4.835960 3.369818 4.524469 6.110030 23 O 4.537435 3.708178 3.708176 4.537434 5.410395 6 7 8 9 10 6 H 0.000000 7 C 3.769838 0.000000 8 H 3.892362 1.092563 0.000000 9 C 3.267061 1.410003 2.234419 0.000000 10 H 2.896551 2.234419 2.694275 1.092563 0.000000 11 H 2.516022 3.666564 4.407528 2.560995 2.504051 12 H 4.310775 2.561001 2.504054 3.666569 4.407536 13 C 3.471584 3.190179 4.056253 2.833924 3.514592 14 H 4.313422 3.402451 4.423322 2.888817 3.659387 15 H 3.810524 4.278122 5.078087 3.887684 4.437882 16 C 3.983852 2.833927 3.514591 3.190182 4.056258 17 H 4.935199 2.888824 3.659391 3.402459 4.423330 18 H 4.493752 3.887687 4.437882 4.278124 5.078091 19 C 5.089241 1.488167 2.248190 2.330000 3.346081 20 C 4.492254 2.330000 3.346082 1.488167 2.248190 21 O 6.110030 2.503273 2.931696 3.538801 4.533254 22 O 5.118407 3.538801 4.533256 2.503273 2.931697 23 O 5.410394 2.360336 3.342226 2.360336 3.342225 11 12 13 14 15 11 H 0.000000 12 H 4.882969 0.000000 13 C 2.205996 3.506937 0.000000 14 H 2.489005 4.169631 1.124017 0.000000 15 H 2.592623 4.214603 1.126157 1.800446 0.000000 16 C 3.506938 2.205996 1.522064 2.179828 2.170221 17 H 4.169633 2.489004 2.179828 2.291780 2.902358 18 H 4.214601 2.592624 2.170221 2.902360 2.261160 19 C 4.456047 2.953828 3.484965 3.325949 4.571638 20 C 2.953824 4.456049 2.945376 2.416102 3.968030 21 O 5.596701 3.107319 4.337153 4.173844 5.339473 22 O 3.107312 5.596701 3.472295 2.692842 4.298395 23 O 4.104176 4.104178 3.346570 2.758134 4.389061 16 17 18 19 20 16 C 0.000000 17 H 1.124017 0.000000 18 H 1.126157 1.800446 0.000000 19 C 2.945383 2.416114 3.968039 0.000000 20 C 3.484964 3.325953 4.571637 2.279613 0.000000 21 O 3.472307 2.692859 4.298412 1.220492 3.406632 22 O 4.337147 4.173843 5.339466 3.406632 1.220492 23 O 3.346572 2.758141 4.389065 1.409647 1.409647 21 22 23 21 O 0.000000 22 O 4.437394 0.000000 23 O 2.233871 2.233871 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 -2.306685 -0.698426 -0.663649 2 6 0 -1.371128 -1.355618 0.134354 3 6 0 -1.371127 1.355617 0.134345 4 6 0 -2.306684 0.698420 -0.663653 5 1 0 -2.914993 -1.254612 -1.391290 6 1 0 -2.914993 1.254602 -1.391297 7 6 0 0.292288 -0.705003 -1.099794 8 1 0 -0.066356 -1.347140 -1.907710 9 6 0 0.292288 0.705000 -1.099797 10 1 0 -0.066351 1.347135 -1.907717 11 1 0 -1.212503 2.441483 0.031099 12 1 0 -1.212504 -2.441485 0.031114 13 6 0 -0.965997 0.761035 1.438845 14 1 0 0.044899 1.145893 1.744438 15 1 0 -1.692699 1.130587 2.215740 16 6 0 -0.966000 -0.761029 1.438851 17 1 0 0.044895 -1.145887 1.744449 18 1 0 -1.692704 -1.130573 2.215746 19 6 0 1.425308 -1.139806 -0.238485 20 6 0 1.425306 1.139807 -0.238486 21 8 0 1.886094 -2.218696 0.098075 22 8 0 1.886088 2.218698 0.098077 23 8 0 2.077555 0.000001 0.273880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201002 0.8807029 0.6753239 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 424.7182759013 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= 12.523590 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389495 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276378 Diff=-0.887D+00 RMSDP= 0.238D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.411629 Diff=-0.135D+00 RMSDP= 0.304D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373635 Diff= 0.380D-01 RMSDP= 0.132D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.374046 Diff=-0.411D-03 RMSDP= 0.143D-03. It= 7 PL= 0.674D-04 DiagD=F ESCF= -1.374338 Diff=-0.292D-03 RMSDP= 0.284D-04. It= 8 PL= 0.457D-04 DiagD=F ESCF= -1.374224 Diff= 0.114D-03 RMSDP= 0.213D-04. It= 9 PL= 0.337D-04 DiagD=F ESCF= -1.374231 Diff=-0.710D-05 RMSDP= 0.415D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= -1.374249 Diff=-0.176D-04 RMSDP= 0.606D-05. 4-point extrapolation. It= 11 PL= 0.116D-04 DiagD=F ESCF= -1.374240 Diff= 0.888D-05 RMSDP= 0.459D-05. It= 12 PL= 0.114D-04 DiagD=F ESCF= -1.374239 Diff= 0.471D-06 RMSDP= 0.298D-05. It= 13 PL= 0.522D-05 DiagD=F ESCF= -1.374240 Diff=-0.106D-05 RMSDP= 0.226D-05. It= 14 PL= 0.385D-05 DiagD=F ESCF= -1.374240 Diff=-0.799D-07 RMSDP= 0.172D-05. 3-point extrapolation. It= 15 PL= 0.288D-05 DiagD=F ESCF= -1.374240 Diff=-0.461D-07 RMSDP= 0.530D-05. It= 16 PL= 0.127D-04 DiagD=F ESCF= -1.374240 Diff=-0.141D-07 RMSDP= 0.192D-05. It= 17 PL= 0.295D-05 DiagD=F ESCF= -1.374240 Diff= 0.294D-07 RMSDP= 0.145D-05. It= 18 PL= 0.234D-05 DiagD=F ESCF= -1.374240 Diff=-0.331D-07 RMSDP= 0.482D-05. It= 19 PL= 0.374D-06 DiagD=F ESCF= -1.374241 Diff=-0.204D-06 RMSDP= 0.622D-07. 4-point extrapolation. It= 20 PL= 0.188D-06 DiagD=F ESCF= -1.374240 Diff= 0.159D-06 RMSDP= 0.487D-07. Energy= -0.050503395652 NIter= 21. Dipole moment= -2.073452 -0.000001 -0.700442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047572 0.000012442 0.000096640 2 6 -0.000021849 0.000157810 -0.000057163 3 6 -0.000035631 0.000157781 -0.000049986 4 6 0.000106933 0.000012460 0.000013560 5 1 -0.000000910 -0.000013984 -0.000000634 6 1 -0.000000034 -0.000013983 -0.000001100 7 6 0.000106323 -0.000154248 -0.000028500 8 1 0.000009919 0.000007586 0.000003871 9 6 -0.000082503 -0.000154012 0.000073101 10 1 -0.000002237 0.000007727 0.000010402 11 1 -0.000005753 -0.000021181 0.000008134 12 1 0.000009979 -0.000021306 -0.000000318 13 6 -0.000005431 -0.000019192 -0.000010493 14 1 0.000002416 0.000003839 0.000001759 15 1 -0.000000603 0.000000466 -0.000002333 16 6 -0.000005849 -0.000019202 -0.000010338 17 1 0.000000126 0.000003611 0.000002968 18 1 -0.000001595 0.000000472 -0.000001785 19 6 -0.000001963 0.000032835 -0.000033210 20 6 -0.000026717 0.000032533 -0.000019887 21 8 -0.000003206 -0.000003960 0.000006932 22 8 0.000007634 -0.000004017 0.000001102 23 8 -0.000001477 -0.000004480 -0.000002721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157810 RMS 0.000048165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080901 RMS 0.000018309 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03970 0.00138 0.00318 0.00354 0.00611 Eigenvalues --- 0.00613 0.00961 0.01077 0.01256 0.01265 Eigenvalues --- 0.01292 0.01536 0.01550 0.01849 0.02421 Eigenvalues --- 0.02456 0.03199 0.03376 0.03449 0.03552 Eigenvalues --- 0.03795 0.04144 0.04775 0.07147 0.07490 Eigenvalues --- 0.07850 0.08418 0.08675 0.09178 0.10003 Eigenvalues --- 0.10406 0.11143 0.11249 0.12371 0.13616 Eigenvalues --- 0.16204 0.17158 0.17253 0.22236 0.27344 Eigenvalues --- 0.27915 0.30208 0.30450 0.30856 0.30942 Eigenvalues --- 0.31688 0.33159 0.33512 0.34259 0.34981 Eigenvalues --- 0.36355 0.36559 0.37249 0.37795 0.39492 Eigenvalues --- 0.39644 0.42267 0.49504 0.56228 0.61522 Eigenvalues --- 0.68009 1.11161 1.112841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.09747 0.09853 0.00072 0.12078 -0.05590 R6 R7 R8 R9 R10 1 0.36132 0.11437 -0.01109 -0.01754 0.18329 R11 R12 R13 R14 R15 1 -0.09747 0.36133 0.11438 -0.01110 -0.01754 R16 R17 R18 R19 R20 1 0.18326 0.00072 0.12077 -0.05595 -0.00878 R21 R22 R23 R24 R25 1 -0.10884 0.21617 0.20083 0.00034 -0.00878 R26 R27 R28 R29 R30 1 0.21619 0.20083 0.00034 -0.00323 0.00259 R31 R32 R33 R34 R35 1 0.00273 0.00684 -0.05416 0.00128 -0.00323 R36 R37 R38 R39 R40 1 0.00259 0.00683 -0.05418 0.00139 -0.00238 R41 R42 R43 A1 A2 1 0.00579 -0.00238 0.00579 0.01353 0.02031 A3 A4 A5 A6 A7 1 -0.03632 0.02100 0.03530 0.00909 0.02100 A8 A9 A10 A11 A12 1 0.03530 0.00909 0.01353 -0.03632 0.02031 A13 A14 A15 A16 A17 1 0.05573 0.01521 0.01940 0.05574 0.01940 A18 A19 A20 A21 A22 1 0.01520 0.01447 -0.01556 0.01565 -0.00468 A23 A24 A25 A26 A27 1 -0.00412 -0.00764 0.01565 0.01447 -0.01554 A28 A29 A30 A31 A32 1 -0.00412 -0.00765 -0.00469 0.00699 -0.01461 A33 A34 A35 A36 A37 1 0.00758 0.00700 -0.01461 0.00757 -0.00871 D1 D2 D3 D4 D5 1 0.06539 -0.12046 0.04531 -0.14055 0.00001 D6 D7 D8 D9 D10 1 -0.01432 0.01435 0.00001 0.11416 0.09685 D11 D12 D13 D14 D15 1 0.10353 -0.06572 -0.08303 -0.07635 -0.06541 D16 D17 D18 D19 D20 1 -0.04533 0.12045 0.14054 -0.09687 -0.10355 D21 D22 D23 D24 D25 1 -0.11418 0.08302 0.07634 0.06571 0.00001 D26 D27 D28 D29 D30 1 -0.18406 0.18409 0.00001 0.17565 0.15695 D31 D32 D33 D34 D35 1 -0.00999 -0.02868 0.01000 0.02866 -0.17563 D36 D37 D38 D39 D40 1 -0.15698 0.00002 0.02735 0.01494 -0.02732 D41 D42 D43 D44 D45 1 0.00001 -0.01240 -0.01492 0.01241 0.00001 D46 D47 D48 D49 1 0.04680 0.03205 -0.04679 -0.03207 RFO step: Lambda0=4.780210090D-07 Lambda=-2.13288974D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035352 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63478 -0.00007 0.00000 0.00022 0.00022 2.63500 R2 2.63966 0.00005 0.00000 -0.00018 -0.00018 2.63948 R3 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R4 4.98004 0.00001 0.00000 -0.00043 -0.00043 4.97961 R5 4.99531 0.00000 0.00000 0.00099 0.00099 4.99630 R6 4.10265 0.00006 0.00000 -0.00112 -0.00112 4.10153 R7 4.57943 0.00003 0.00000 0.00051 0.00051 4.57994 R8 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R9 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R10 5.34684 0.00000 0.00000 -0.00170 -0.00170 5.34514 R11 2.63478 -0.00007 0.00000 0.00022 0.00022 2.63500 R12 4.10265 0.00006 0.00000 -0.00112 -0.00112 4.10153 R13 4.57943 0.00003 0.00000 0.00051 0.00051 4.57994 R14 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R15 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R16 5.34683 0.00000 0.00000 -0.00169 -0.00169 5.34514 R17 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R18 4.98004 0.00001 0.00000 -0.00043 -0.00043 4.97961 R19 4.99532 0.00000 0.00000 0.00098 0.00098 4.99630 R20 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R21 2.66452 -0.00008 0.00000 0.00022 0.00022 2.66474 R22 4.83959 0.00002 0.00000 -0.00158 -0.00158 4.83801 R23 5.35535 0.00002 0.00000 0.00008 0.00008 5.35542 R24 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R25 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R26 4.83958 0.00002 0.00000 -0.00157 -0.00157 4.83801 R27 5.35534 0.00002 0.00000 0.00008 0.00008 5.35542 R28 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R29 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R30 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R31 2.87628 -0.00001 0.00000 0.00000 0.00000 2.87629 R32 4.56577 0.00000 0.00000 0.00019 0.00019 4.56596 R33 5.08873 -0.00001 0.00000 -0.00019 -0.00019 5.08854 R34 5.21212 0.00000 0.00000 -0.00039 -0.00039 5.21172 R35 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R36 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R37 4.56579 0.00000 0.00000 0.00017 0.00017 4.56596 R38 5.08877 -0.00001 0.00000 -0.00022 -0.00022 5.08855 R39 5.21213 0.00000 0.00000 -0.00041 -0.00041 5.21172 R40 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R41 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R42 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R43 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 A1 2.06162 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A2 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A3 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A4 2.10286 0.00000 0.00000 -0.00003 -0.00003 2.10282 A5 2.08923 0.00001 0.00000 -0.00017 -0.00017 2.08906 A6 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A7 2.10286 0.00000 0.00000 -0.00003 -0.00003 2.10282 A8 2.08923 0.00001 0.00000 -0.00017 -0.00017 2.08906 A9 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A10 2.06162 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A11 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A12 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A13 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A14 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A15 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A16 2.19905 0.00000 0.00000 -0.00024 -0.00024 2.19881 A17 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A18 2.10155 0.00000 0.00000 -0.00003 -0.00003 2.10152 A19 1.92409 0.00001 0.00000 0.00005 0.00005 1.92414 A20 1.87300 0.00000 0.00000 0.00002 0.00002 1.87302 A21 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A22 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A23 1.92026 0.00000 0.00000 0.00002 0.00002 1.92029 A24 1.90514 0.00001 0.00000 0.00001 0.00001 1.90515 A25 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A26 1.92409 0.00001 0.00000 0.00005 0.00005 1.92414 A27 1.87300 0.00000 0.00000 0.00002 0.00002 1.87302 A28 1.92026 0.00000 0.00000 0.00002 0.00002 1.92029 A29 1.90514 0.00001 0.00000 0.00001 0.00001 1.90515 A30 1.85504 0.00000 0.00000 0.00000 0.00000 1.85505 A31 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A32 1.90329 0.00000 0.00000 0.00003 0.00003 1.90332 A33 2.02622 0.00000 0.00000 -0.00004 -0.00004 2.02619 A34 2.35367 0.00000 0.00000 0.00001 0.00001 2.35368 A35 1.90329 0.00000 0.00000 0.00003 0.00003 1.90332 A36 2.02622 0.00000 0.00000 -0.00004 -0.00004 2.02619 A37 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88346 D1 -2.94934 0.00002 0.00000 0.00034 0.00034 -2.94900 D2 0.59900 0.00000 0.00000 0.00072 0.00072 0.59972 D3 0.02331 0.00001 0.00000 0.00010 0.00010 0.02341 D4 -2.71153 -0.00002 0.00000 0.00048 0.00048 -2.71105 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.97332 -0.00001 0.00000 -0.00026 -0.00026 2.97306 D7 -2.97332 0.00001 0.00000 0.00026 0.00026 -2.97306 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.57320 0.00000 0.00000 -0.00069 -0.00069 -0.57390 D10 -2.73661 0.00000 0.00000 -0.00069 -0.00069 -2.73730 D11 1.53345 0.00000 0.00000 -0.00073 -0.00073 1.53272 D12 2.95695 -0.00002 0.00000 -0.00031 -0.00031 2.95664 D13 0.79355 -0.00001 0.00000 -0.00031 -0.00031 0.79324 D14 -1.21958 -0.00001 0.00000 -0.00035 -0.00035 -1.21993 D15 2.94934 -0.00002 0.00000 -0.00034 -0.00034 2.94900 D16 -0.02331 -0.00001 0.00000 -0.00010 -0.00010 -0.02341 D17 -0.59900 0.00000 0.00000 -0.00072 -0.00072 -0.59972 D18 2.71153 0.00002 0.00000 -0.00048 -0.00048 2.71105 D19 2.73660 0.00000 0.00000 0.00070 0.00070 2.73730 D20 -1.53346 0.00000 0.00000 0.00074 0.00074 -1.53272 D21 0.57320 0.00000 0.00000 0.00070 0.00070 0.57390 D22 -0.79355 0.00001 0.00000 0.00031 0.00031 -0.79324 D23 1.21957 0.00001 0.00000 0.00035 0.00035 1.21993 D24 -2.95696 0.00002 0.00000 0.00032 0.00032 -2.95664 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.63857 -0.00002 0.00000 0.00059 0.00059 -2.63798 D27 2.63856 0.00002 0.00000 -0.00059 -0.00059 2.63797 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.45665 0.00002 0.00000 -0.00062 -0.00062 -0.45727 D30 2.68219 0.00001 0.00000 -0.00060 -0.00060 2.68160 D31 -3.12896 0.00000 0.00000 0.00000 0.00000 -3.12896 D32 0.00988 -0.00001 0.00000 0.00003 0.00003 0.00991 D33 3.12897 0.00000 0.00000 -0.00001 -0.00001 3.12896 D34 -0.00988 0.00001 0.00000 -0.00003 -0.00003 -0.00991 D35 0.45666 -0.00002 0.00000 0.00061 0.00061 0.45727 D36 -2.68218 -0.00001 0.00000 0.00059 0.00059 -2.68159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.16549 0.00000 0.00000 0.00001 0.00001 2.16549 D39 -2.08844 0.00000 0.00000 0.00003 0.00003 -2.08841 D40 -2.16548 0.00000 0.00000 -0.00001 -0.00001 -2.16549 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.02926 0.00000 0.00000 0.00002 0.00002 2.02928 D43 2.08845 0.00000 0.00000 -0.00004 -0.00004 2.08841 D44 -2.02925 0.00000 0.00000 -0.00003 -0.00003 -2.02928 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.01606 0.00001 0.00000 -0.00005 -0.00005 -0.01610 D47 3.12337 0.00001 0.00000 -0.00003 -0.00003 3.12334 D48 0.01605 -0.00001 0.00000 0.00005 0.00005 0.01610 D49 -3.12337 -0.00001 0.00000 0.00003 0.00003 -3.12334 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy= 1.323687D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,7) 2.6353 -DE/DX = 0.0 ! ! R5 R(1,8) 2.6434 -DE/DX = 0.0 ! ! R6 R(2,7) 2.171 -DE/DX = 0.0001 ! ! R7 R(2,8) 2.4233 -DE/DX = 0.0 ! ! R8 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R9 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R10 R(2,19) 2.8294 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3943 -DE/DX = -0.0001 ! ! R12 R(3,9) 2.171 -DE/DX = 0.0001 ! ! R13 R(3,10) 2.4233 -DE/DX = 0.0 ! ! R14 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R15 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R16 R(3,20) 2.8294 -DE/DX = 0.0 ! ! R17 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R18 R(4,9) 2.6353 -DE/DX = 0.0 ! ! R19 R(4,10) 2.6434 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R21 R(7,9) 1.41 -DE/DX = -0.0001 ! ! R22 R(7,12) 2.561 -DE/DX = 0.0 ! ! R23 R(7,16) 2.8339 -DE/DX = 0.0 ! ! R24 R(7,19) 1.4882 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R26 R(9,11) 2.561 -DE/DX = 0.0 ! ! R27 R(9,13) 2.8339 -DE/DX = 0.0 ! ! R28 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R29 R(13,14) 1.124 -DE/DX = 0.0 ! ! R30 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R31 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R32 R(14,20) 2.4161 -DE/DX = 0.0 ! ! R33 R(14,22) 2.6928 -DE/DX = 0.0 ! ! R34 R(14,23) 2.7581 -DE/DX = 0.0 ! ! R35 R(16,17) 1.124 -DE/DX = 0.0 ! ! R36 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R37 R(17,19) 2.4161 -DE/DX = 0.0 ! ! R38 R(17,21) 2.6929 -DE/DX = 0.0 ! ! R39 R(17,23) 2.7581 -DE/DX = 0.0 ! ! R40 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R41 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R42 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R43 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1223 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7697 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3887 -DE/DX = 0.0 ! ! A4 A(1,2,12) 120.4848 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.704 -DE/DX = 0.0 ! ! A6 A(12,2,16) 115.8535 -DE/DX = 0.0 ! ! A7 A(4,3,11) 120.4848 -DE/DX = 0.0 ! ! A8 A(4,3,13) 119.7041 -DE/DX = 0.0 ! ! A9 A(11,3,13) 115.8535 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.1223 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3887 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7697 -DE/DX = 0.0 ! ! A13 A(8,7,9) 125.9964 -DE/DX = 0.0 ! ! A14 A(8,7,19) 120.4099 -DE/DX = 0.0 ! ! A15 A(9,7,19) 106.9882 -DE/DX = 0.0 ! ! A16 A(7,9,10) 125.9963 -DE/DX = 0.0 ! ! A17 A(7,9,20) 106.9882 -DE/DX = 0.0 ! ! A18 A(10,9,20) 120.4099 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.2421 -DE/DX = 0.0 ! ! A20 A(3,13,15) 107.3149 -DE/DX = 0.0 ! ! A21 A(3,13,16) 113.5229 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.2862 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0229 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1565 -DE/DX = 0.0 ! ! A25 A(2,16,13) 113.5229 -DE/DX = 0.0 ! ! A26 A(2,16,17) 110.2421 -DE/DX = 0.0 ! ! A27 A(2,16,18) 107.3148 -DE/DX = 0.0 ! ! A28 A(13,16,17) 110.0229 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.1565 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2862 -DE/DX = 0.0 ! ! A31 A(7,19,21) 134.8553 -DE/DX = 0.0 ! ! A32 A(7,19,23) 109.0505 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.0941 -DE/DX = 0.0 ! ! A34 A(9,20,22) 134.8553 -DE/DX = 0.0 ! ! A35 A(9,20,23) 109.0505 -DE/DX = 0.0 ! ! A36 A(22,20,23) 116.0941 -DE/DX = 0.0 ! ! A37 A(19,23,20) 107.9141 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -168.9848 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 34.3203 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 1.3356 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -155.3592 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3588 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.3587 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -32.842 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -156.796 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 87.8604 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) 169.4209 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 45.4669 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -69.8767 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 168.9849 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) -1.3356 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -34.3203 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 155.3592 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 156.7958 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -87.8606 -DE/DX = 0.0 ! ! D21 D(4,3,13,16) 32.8419 -DE/DX = 0.0 ! ! D22 D(11,3,13,14) -45.4671 -DE/DX = 0.0 ! ! D23 D(11,3,13,15) 69.8765 -DE/DX = 0.0 ! ! D24 D(11,3,13,16) -169.4211 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0003 -DE/DX = 0.0 ! ! D26 D(8,7,9,20) -151.1788 -DE/DX = 0.0 ! ! D27 D(19,7,9,10) 151.1784 -DE/DX = 0.0 ! ! D28 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D29 D(8,7,19,21) -26.1642 -DE/DX = 0.0 ! ! D30 D(8,7,19,23) 153.6782 -DE/DX = 0.0 ! ! D31 D(9,7,19,21) -179.2763 -DE/DX = 0.0 ! ! D32 D(9,7,19,23) 0.5661 -DE/DX = 0.0 ! ! D33 D(7,9,20,22) 179.2767 -DE/DX = 0.0 ! ! D34 D(7,9,20,23) -0.5658 -DE/DX = 0.0 ! ! D35 D(10,9,20,22) 26.1647 -DE/DX = 0.0 ! ! D36 D(10,9,20,23) -153.6778 -DE/DX = 0.0 ! ! D37 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D38 D(3,13,16,17) 124.0732 -DE/DX = 0.0 ! ! D39 D(3,13,16,18) -119.6589 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) -124.0729 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.2681 -DE/DX = 0.0 ! ! D43 D(15,13,16,2) 119.6592 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.2677 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D46 D(7,19,23,20) -0.92 -DE/DX = 0.0 ! ! D47 D(21,19,23,20) 178.9556 -DE/DX = 0.0 ! ! D48 D(9,20,23,19) 0.9199 -DE/DX = 0.0 ! ! D49 D(22,20,23,19) -178.9558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002031 0.007017 -0.007286 2 6 0 0.006098 -0.016221 1.386780 3 6 0 2.393421 -0.016114 0.101678 4 6 0 1.231996 0.007073 -0.669379 5 1 0 -0.932236 -0.134166 -0.569473 6 1 0 1.277201 -0.134066 -1.758819 7 6 0 0.781202 -2.043062 1.453874 8 1 0 -0.165406 -2.409909 1.050079 9 6 0 2.022752 -2.043006 0.785546 10 1 0 2.206985 -2.409805 -0.226980 11 1 0 3.373383 -0.198542 -0.368771 12 1 0 -0.926215 -0.198735 1.945714 13 6 0 2.423641 0.691514 1.412299 14 1 0 3.217217 0.249815 2.074533 15 1 0 2.735424 1.754939 1.211930 16 6 0 1.083418 0.691455 2.133743 17 1 0 1.199237 0.249731 3.160816 18 1 0 0.744403 1.754852 2.283695 19 6 0 1.071043 -2.149869 2.909630 20 6 0 3.078311 -2.149773 1.829116 21 8 0 0.390312 -2.203616 3.921222 22 8 0 4.297571 -2.203425 1.817941 23 8 0 2.467128 -2.198922 3.098425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394266 0.000000 3 C 2.393983 2.711235 0.000000 4 C 1.396846 2.393983 1.394266 0.000000 5 H 1.099473 2.172857 3.394758 2.171135 0.000000 6 H 2.171135 3.394758 2.172857 1.099473 2.509214 7 C 2.635322 2.171031 2.921678 2.985712 3.267061 8 H 2.643405 2.423329 3.630057 3.278882 2.896547 9 C 2.985714 2.921683 2.171027 2.635322 3.769841 10 H 3.278889 3.630064 2.423330 2.643410 3.892370 11 H 3.396902 3.801816 1.102237 2.172138 4.310775 12 H 2.172138 1.102237 3.801816 3.396902 2.516023 13 C 2.889283 2.519137 1.489758 2.494366 3.983853 14 H 3.838013 3.294702 2.154417 3.395450 4.935197 15 H 3.465999 3.258342 2.118077 2.975677 4.493756 16 C 2.494366 1.489758 2.519137 2.889282 3.471584 17 H 3.395451 2.154418 3.294704 3.838014 4.313423 18 H 2.975674 2.118077 3.258340 3.465996 3.810522 19 C 3.781977 2.829423 3.766456 4.181819 4.492254 20 C 4.181820 3.766457 2.829419 3.781976 5.089242 21 O 4.524471 3.369825 4.835961 5.164223 5.118408 22 O 5.164221 4.835960 3.369818 4.524469 6.110030 23 O 4.537435 3.708178 3.708176 4.537434 5.410395 6 7 8 9 10 6 H 0.000000 7 C 3.769838 0.000000 8 H 3.892362 1.092563 0.000000 9 C 3.267061 1.410003 2.234419 0.000000 10 H 2.896551 2.234419 2.694275 1.092563 0.000000 11 H 2.516022 3.666564 4.407528 2.560995 2.504051 12 H 4.310775 2.561001 2.504054 3.666569 4.407536 13 C 3.471584 3.190179 4.056253 2.833924 3.514592 14 H 4.313422 3.402451 4.423322 2.888817 3.659387 15 H 3.810524 4.278122 5.078087 3.887684 4.437882 16 C 3.983852 2.833927 3.514591 3.190182 4.056258 17 H 4.935199 2.888824 3.659391 3.402459 4.423330 18 H 4.493752 3.887687 4.437882 4.278124 5.078091 19 C 5.089241 1.488167 2.248190 2.330000 3.346081 20 C 4.492254 2.330000 3.346082 1.488167 2.248190 21 O 6.110030 2.503273 2.931696 3.538801 4.533254 22 O 5.118407 3.538801 4.533256 2.503273 2.931697 23 O 5.410394 2.360336 3.342226 2.360336 3.342225 11 12 13 14 15 11 H 0.000000 12 H 4.882969 0.000000 13 C 2.205996 3.506937 0.000000 14 H 2.489005 4.169631 1.124017 0.000000 15 H 2.592623 4.214603 1.126157 1.800446 0.000000 16 C 3.506938 2.205996 1.522064 2.179828 2.170221 17 H 4.169633 2.489004 2.179828 2.291780 2.902358 18 H 4.214601 2.592624 2.170221 2.902360 2.261160 19 C 4.456047 2.953828 3.484965 3.325949 4.571638 20 C 2.953824 4.456049 2.945376 2.416102 3.968030 21 O 5.596701 3.107319 4.337153 4.173844 5.339473 22 O 3.107312 5.596701 3.472295 2.692842 4.298395 23 O 4.104176 4.104178 3.346570 2.758134 4.389061 16 17 18 19 20 16 C 0.000000 17 H 1.124017 0.000000 18 H 1.126157 1.800446 0.000000 19 C 2.945383 2.416114 3.968039 0.000000 20 C 3.484964 3.325953 4.571637 2.279613 0.000000 21 O 3.472307 2.692859 4.298412 1.220492 3.406632 22 O 4.337147 4.173843 5.339466 3.406632 1.220492 23 O 3.346572 2.758141 4.389065 1.409647 1.409647 21 22 23 21 O 0.000000 22 O 4.437394 0.000000 23 O 2.233871 2.233871 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 -2.306685 -0.698426 -0.663649 2 6 0 -1.371128 -1.355618 0.134354 3 6 0 -1.371127 1.355617 0.134345 4 6 0 -2.306684 0.698420 -0.663653 5 1 0 -2.914993 -1.254612 -1.391290 6 1 0 -2.914993 1.254602 -1.391297 7 6 0 0.292288 -0.705003 -1.099794 8 1 0 -0.066356 -1.347140 -1.907710 9 6 0 0.292288 0.705000 -1.099797 10 1 0 -0.066351 1.347135 -1.907717 11 1 0 -1.212503 2.441483 0.031099 12 1 0 -1.212504 -2.441485 0.031114 13 6 0 -0.965997 0.761035 1.438845 14 1 0 0.044899 1.145893 1.744438 15 1 0 -1.692699 1.130587 2.215740 16 6 0 -0.966000 -0.761029 1.438851 17 1 0 0.044895 -1.145887 1.744449 18 1 0 -1.692704 -1.130573 2.215746 19 6 0 1.425308 -1.139806 -0.238485 20 6 0 1.425306 1.139807 -0.238486 21 8 0 1.886094 -2.218696 0.098075 22 8 0 1.886088 2.218698 0.098077 23 8 0 2.077555 0.000001 0.273880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201002 0.8807029 0.6753239 ********************************************************************** 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 -- -1.55589 -1.45663 -1.44465 -1.36903 -1.23236 Alpha occ. eigenvalues -- -1.19005 -1.18101 -0.97167 -0.89238 -0.86946 Alpha occ. eigenvalues -- -0.83219 -0.81028 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63207 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55535 -0.54829 -0.54277 -0.52984 -0.52322 Alpha occ. eigenvalues -- -0.48014 -0.46963 -0.45533 -0.45527 -0.44543 Alpha occ. eigenvalues -- -0.43249 -0.42552 -0.36674 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03388 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09313 0.10605 0.11566 0.11892 Alpha virt. eigenvalues -- 0.12349 0.12755 0.13250 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15448 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17570 0.18173 0.19091 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148940 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080895 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148940 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859947 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859947 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 4.205105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829328 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205104 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829328 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861895 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861895 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892519 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897104 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151500 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892519 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897105 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677331 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677331 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263147 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263147 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264580 Mulliken atomic charges: 1 1 C -0.148940 2 C -0.080895 3 C -0.080896 4 C -0.148940 5 H 0.140053 6 H 0.140053 7 C -0.205105 8 H 0.170672 9 C -0.205104 10 H 0.170672 11 H 0.138105 12 H 0.138105 13 C -0.151500 14 H 0.107481 15 H 0.102896 16 C -0.151500 17 H 0.107481 18 H 0.102895 19 C 0.322669 20 C 0.322669 21 O -0.263147 22 O -0.263147 23 O -0.264580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008887 2 C 0.057210 3 C 0.057209 4 C -0.008887 5 H 0.000000 6 H 0.000000 7 C -0.034432 8 H 0.000000 9 C -0.034431 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.058877 14 H 0.000000 15 H 0.000000 16 C 0.058877 17 H 0.000000 18 H 0.000000 19 C 0.322669 20 C 0.322669 21 O -0.263147 22 O -0.263147 23 O -0.264580 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,1,B4,2,A3,4,D2,0 H,4,B5,3,A4,1,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 C,7,B8,2,A7,1,D6,0 H,9,B9,7,A8,2,D7,0 H,3,B10,1,A9,2,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,2,D10,0 H,13,B13,3,A12,1,D11,0 H,13,B14,3,A13,1,D12,0 C,2,B15,1,A14,4,D13,0 H,16,B16,2,A15,1,D14,0 H,16,B17,2,A16,1,D15,0 C,7,B18,2,A17,1,D16,0 C,9,B19,7,A18,2,D17,0 O,19,B20,7,A19,2,D18,0 O,20,B21,9,A20,7,D19,0 O,20,B22,9,A21,7,D20,0 Variables: B1=1.39426556 B2=2.3939834 B3=1.39426574 B4=1.09947349 B5=1.09947349 B6=2.17103072 B7=1.09256281 B8=1.41000291 B9=1.09256289 B10=1.10223739 B11=1.1022373 B12=1.48975778 B13=1.12401674 B14=1.12615676 B15=1.48975783 B16=1.12401661 B17=1.12615683 B18=1.48816697 B19=1.48816717 B20=1.22049186 B21=1.22049185 B22=1.40964678 A1=87.21521312 A2=30.97060412 A3=120.76974498 A4=120.76974114 A5=92.72266266 A6=89.58280121 A7=107.4384929 A8=125.99634677 A9=150.49066176 A10=120.48482312 A11=93.19395758 A12=110.24210077 A13=107.31488547 A14=119.70403926 A15=110.24214808 A16=107.31484243 A17=99.60008661 A18=106.98820195 A19=134.85531604 A20=134.8553113 A21=109.05047331 D1=180. D2=170.32042251 D3=-170.32042193 D4=-68.55563885 D5=-68.4975307 D6=59.36557789 D7=-102.63629034 D8=160.47113006 D9=-168.98484976 D10=-29.37297921 D11=139.90239602 D12=-104.75397842 D13=34.32034828 D14=-156.79601193 D15=87.86038482 D16=170.6950182 D17=106.18514006 D18=69.0402227 D19=179.27672576 D20=-0.56579718 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|18-Feb-2011|0||# opt=(calcfc ,ts,modredundant,noeigen) ram1 geom=connectivity||Title Card Required| |0,1|C,0.0020310152,0.0070174297,-0.0072863181|C,0.0060983159,-0.01622 06783,1.3867796372|C,2.3934214388,-0.0161143791,0.101678313|C,1.231995 7252,0.0070725927,-0.6693791636|H,-0.9322360863,-0.1341660451,-0.56947 32689|H,1.2772013653,-0.1340663854,-1.758818554|C,0.7812019413,-2.0430 623255,1.4538742527|H,-0.1654058906,-2.409909037,1.0500790054|C,2.0227 51784,-2.0430057252,0.7855463413|H,2.2069848319,-2.4098046937,-0.22698 03866|H,3.3733832294,-0.1985424772,-0.3687705491|H,-0.926215286,-0.198 7345196,1.9457135507|C,2.4236409917,0.6915136525,1.4122993827|H,3.2172 168363,0.2498152284,2.0745331167|H,2.7354238229,1.7549385137,1.2119295 055|C,1.0834182802,0.6914553714,2.1337432878|H,1.1992370462,0.24973075 91,3.160816175|H,0.7444029491,1.7548519032,2.2836953877|C,1.0710428397 ,-2.1498691579,2.9096302356|C,3.0783106825,-2.1497730652,1.8291160178| O,0.3903124594,-2.2036161961,3.9212219436|O,4.2975714797,-2.2034254119 ,1.8179407972|O,2.4671283905,-2.1989219879,3.098424743||Version=IA32W- G03RevE.01|State=1-A|HF=-0.0505034|RMSD=0.000e+000|RMSF=4.816e-005|The rmal=0.|Dipole=-0.9557779,0.8508875,-1.7754725|PG=C01 [X(C10H10O3)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 12:22:25 2011.