Entering Link 1 = C:\G03W\l1.exe PID= 1760. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=TSEXO_PRDTOPTfinally.chk ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 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=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=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=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=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; -------------------- TSEXO_PRDTOPTfinally -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38441 -1.35949 0.14279 C 0.2991 -0.69936 -1.11022 H -0.09059 -1.35573 -1.89121 C 0.29905 0.69925 -1.11039 H -0.09089 1.35551 -1.89132 C -1.38433 1.35941 0.14279 C -2.29597 0.70365 -0.66534 C -2.29594 -0.70373 -0.66546 H -2.88648 -1.25056 -1.41468 C -0.96166 -0.76095 1.43889 H -1.68055 -1.1293 2.22405 C -0.96125 0.76076 1.43879 H -1.67936 1.12961 2.22441 H -2.8865 1.25049 -1.41456 C 1.42296 1.13944 -0.23798 O 1.88058 2.2195 0.09781 C 1.42319 -1.13932 -0.23792 O 1.88114 -2.21928 0.09773 O 2.0732 0.00013 0.27897 H 0.05229 1.14568 1.73515 H 0.05142 -1.14643 1.73611 H -1.21632 -2.44407 0.03996 H -1.21683 2.44415 0.04032 The following ModRedundant input section has been read: B 4 6 D B 1 2 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4106 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3835 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.4889 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.8418 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.0921 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.3986 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.6329 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.8445 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.4893 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.5814 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.606 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(4,6) 2.2 calculate D2E/DX2 analytically ! ! R16 R(4,7) 2.6329 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.8444 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.4893 calculate D2E/DX2 analytically ! ! R19 R(4,23) 2.582 calculate D2E/DX2 analytically ! ! R20 R(5,6) 2.4105 calculate D2E/DX2 analytically ! ! R21 R(5,7) 2.6058 calculate D2E/DX2 analytically ! ! R22 R(6,7) 1.3835 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.489 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.8415 calculate D2E/DX2 analytically ! ! R25 R(6,23) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.4074 calculate D2E/DX2 analytically ! ! R27 R(7,14) 1.0996 calculate D2E/DX2 analytically ! ! R28 R(8,9) 1.0996 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.1265 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.5217 calculate D2E/DX2 analytically ! ! R31 R(10,21) 1.1239 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.1265 calculate D2E/DX2 analytically ! ! R33 R(12,20) 1.124 calculate D2E/DX2 analytically ! ! R34 R(15,16) 1.2201 calculate D2E/DX2 analytically ! ! R35 R(15,19) 1.41 calculate D2E/DX2 analytically ! ! R36 R(15,20) 2.4025 calculate D2E/DX2 analytically ! ! R37 R(16,20) 2.6789 calculate D2E/DX2 analytically ! ! R38 R(17,18) 1.2201 calculate D2E/DX2 analytically ! ! R39 R(17,19) 1.41 calculate D2E/DX2 analytically ! ! R40 R(17,21) 2.4039 calculate D2E/DX2 analytically ! ! R41 R(18,21) 2.6801 calculate D2E/DX2 analytically ! ! R42 R(19,20) 2.7417 calculate D2E/DX2 analytically ! ! R43 R(19,21) 2.7433 calculate D2E/DX2 analytically ! ! A1 A(8,1,10) 120.3359 calculate D2E/DX2 analytically ! ! A2 A(8,1,22) 120.8177 calculate D2E/DX2 analytically ! ! A3 A(10,1,22) 115.6855 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 126.9367 calculate D2E/DX2 analytically ! ! A5 A(3,2,17) 120.7064 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 107.1882 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 126.9445 calculate D2E/DX2 analytically ! ! A8 A(2,4,15) 107.1854 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 120.7129 calculate D2E/DX2 analytically ! ! A10 A(7,6,12) 120.3362 calculate D2E/DX2 analytically ! ! A11 A(7,6,23) 120.8111 calculate D2E/DX2 analytically ! ! A12 A(12,6,23) 115.6815 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.2944 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 121.0743 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 119.8194 calculate D2E/DX2 analytically ! ! A16 A(1,8,7) 118.2901 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 121.0759 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.8249 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 107.1032 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 113.7043 calculate D2E/DX2 analytically ! ! A21 A(1,10,21) 110.3801 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.0993 calculate D2E/DX2 analytically ! ! A23 A(11,10,21) 106.1862 calculate D2E/DX2 analytically ! ! A24 A(12,10,21) 110.0445 calculate D2E/DX2 analytically ! ! A25 A(6,12,10) 113.7062 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 107.1128 calculate D2E/DX2 analytically ! ! A27 A(6,12,20) 110.3676 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 109.1005 calculate D2E/DX2 analytically ! ! A29 A(10,12,20) 110.0412 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 106.19 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 134.9013 calculate D2E/DX2 analytically ! ! A32 A(4,15,19) 108.903 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 116.1933 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 134.9016 calculate D2E/DX2 analytically ! ! A35 A(2,17,19) 108.9013 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 116.1947 calculate D2E/DX2 analytically ! ! A37 A(15,19,17) 107.8174 calculate D2E/DX2 analytically ! ! D1 D(10,1,8,7) 32.4342 calculate D2E/DX2 analytically ! ! D2 D(10,1,8,9) -157.8856 calculate D2E/DX2 analytically ! ! D3 D(22,1,8,7) -168.5227 calculate D2E/DX2 analytically ! ! D4 D(22,1,8,9) 1.1575 calculate D2E/DX2 analytically ! ! D5 D(8,1,10,11) 89.5256 calculate D2E/DX2 analytically ! ! D6 D(8,1,10,12) -31.0709 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,21) -155.2955 calculate D2E/DX2 analytically ! ! D8 D(22,1,10,11) -70.5461 calculate D2E/DX2 analytically ! ! D9 D(22,1,10,12) 168.8574 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,21) 44.6328 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) 0.0175 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,15) -154.3376 calculate D2E/DX2 analytically ! ! D13 D(17,2,4,5) 154.3447 calculate D2E/DX2 analytically ! ! D14 D(17,2,4,15) -0.0104 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,18) -22.7134 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,19) 156.6775 calculate D2E/DX2 analytically ! ! D17 D(4,2,17,18) -178.9632 calculate D2E/DX2 analytically ! ! D18 D(4,2,17,19) 0.4276 calculate D2E/DX2 analytically ! ! D19 D(2,4,15,16) 178.9868 calculate D2E/DX2 analytically ! ! D20 D(2,4,15,19) -0.4101 calculate D2E/DX2 analytically ! ! D21 D(5,4,15,16) 22.7106 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,19) -156.6863 calculate D2E/DX2 analytically ! ! D23 D(12,6,7,8) -32.4361 calculate D2E/DX2 analytically ! ! D24 D(12,6,7,14) 157.9021 calculate D2E/DX2 analytically ! ! D25 D(23,6,7,8) 168.5548 calculate D2E/DX2 analytically ! ! D26 D(23,6,7,14) -1.1069 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,10) 31.0301 calculate D2E/DX2 analytically ! ! D28 D(7,6,12,13) -89.5758 calculate D2E/DX2 analytically ! ! D29 D(7,6,12,20) 155.2419 calculate D2E/DX2 analytically ! ! D30 D(23,6,12,10) -168.9312 calculate D2E/DX2 analytically ! ! D31 D(23,6,12,13) 70.4629 calculate D2E/DX2 analytically ! ! D32 D(23,6,12,20) -44.7193 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,1) 0.0124 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -169.8009 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,1) 169.8078 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,9) -0.0054 calculate D2E/DX2 analytically ! ! D37 D(1,10,12,6) 0.028 calculate D2E/DX2 analytically ! ! D38 D(1,10,12,13) 119.5101 calculate D2E/DX2 analytically ! ! D39 D(1,10,12,20) -124.3599 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,6) -119.4398 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.0423 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,20) 116.1722 calculate D2E/DX2 analytically ! ! D43 D(21,10,12,6) 124.4337 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) -116.0843 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,20) 0.0457 calculate D2E/DX2 analytically ! ! D46 D(4,15,19,17) 0.6761 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,17) -178.8479 calculate D2E/DX2 analytically ! ! D48 D(2,17,19,15) -0.6825 calculate D2E/DX2 analytically ! ! D49 D(18,17,19,15) 178.8366 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384406 -1.359494 0.142788 2 6 0 0.299101 -0.699360 -1.110219 3 1 0 -0.090586 -1.355731 -1.891207 4 6 0 0.299045 0.699249 -1.110387 5 1 0 -0.090887 1.355511 -1.891324 6 6 0 -1.384328 1.359405 0.142790 7 6 0 -2.295972 0.703653 -0.665341 8 6 0 -2.295941 -0.703734 -0.665461 9 1 0 -2.886480 -1.250562 -1.414678 10 6 0 -0.961655 -0.760948 1.438893 11 1 0 -1.680548 -1.129296 2.224054 12 6 0 -0.961254 0.760756 1.438787 13 1 0 -1.679361 1.129612 2.224415 14 1 0 -2.886498 1.250492 -1.414564 15 6 0 1.422959 1.139436 -0.237979 16 8 0 1.880578 2.219497 0.097809 17 6 0 1.423191 -1.139320 -0.237922 18 8 0 1.881138 -2.219283 0.097733 19 8 0 2.073204 0.000135 0.278966 20 1 0 0.052293 1.145684 1.735151 21 1 0 0.051421 -1.146427 1.736110 22 1 0 -1.216317 -2.444073 0.039964 23 1 0 -1.216833 2.444147 0.040319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 H 2.410627 1.092072 0.000000 4 C 2.939877 1.398609 2.232585 0.000000 5 H 3.630710 2.232647 2.711242 1.092058 0.000000 6 C 2.718899 2.939809 3.630823 2.200001 2.410524 7 C 2.395956 2.983416 3.256922 2.632908 2.605831 8 C 1.383541 2.632883 2.605982 2.983333 3.256608 9 H 2.166517 3.247221 2.838162 3.747256 3.851512 10 C 1.488913 2.844516 3.493150 3.196932 4.040790 11 H 2.114795 3.901440 4.417536 4.287291 5.063361 12 C 2.520740 3.196539 4.040599 2.844367 3.492980 13 H 3.258193 4.287101 5.063544 3.901308 4.417418 14 H 3.390230 3.747345 3.851845 3.247165 2.837916 15 C 3.777689 2.324872 3.354078 1.489309 2.252103 16 O 4.844720 3.532722 4.541357 2.504423 2.930835 17 C 2.841833 1.489311 2.252046 2.324917 3.354155 18 O 3.377135 2.504427 2.930751 3.532761 4.541407 19 O 3.717822 2.359358 3.351121 2.359386 3.351193 20 H 3.297824 3.400181 4.407716 2.890896 3.635361 21 H 2.155381 2.891851 3.636124 3.401526 4.408880 22 H 1.102333 2.581363 2.486198 3.674249 4.408322 23 H 3.808710 3.674701 4.408888 2.581992 2.486791 6 7 8 9 10 6 C 0.000000 7 C 1.383540 0.000000 8 C 2.396008 1.407388 0.000000 9 H 3.390295 2.174664 1.099583 0.000000 10 C 2.520800 2.890201 2.492368 3.476714 0.000000 11 H 3.257766 3.476644 2.984813 3.835277 1.126484 12 C 1.488953 2.492406 2.890326 3.986748 1.521704 13 H 2.114949 2.985354 3.477458 4.512800 2.169416 14 H 2.166502 1.099586 2.174607 2.501054 3.986619 15 C 2.841519 3.768686 4.172558 5.066357 3.479906 16 O 3.376594 4.508187 5.154723 6.087180 4.331264 17 C 3.777662 4.172699 3.768882 4.468825 2.939790 18 O 4.844822 5.155006 4.508585 5.094702 3.465100 19 O 3.717618 4.525081 4.525130 5.388055 3.336922 20 H 2.155266 3.387050 3.833731 4.929483 2.179704 21 H 3.298369 3.834060 3.387274 4.309242 1.123946 22 H 3.808575 3.401660 2.166100 2.515928 2.203353 23 H 1.102370 2.166060 3.401729 4.307623 3.506246 11 12 13 14 15 11 H 0.000000 12 C 2.169407 0.000000 13 H 2.258909 1.126474 0.000000 14 H 4.511901 3.476783 3.835878 0.000000 15 C 4.565141 2.939288 3.960791 4.468569 0.000000 16 O 5.330755 3.464412 4.287594 5.094237 1.220123 17 C 3.961644 3.479543 4.564754 5.066470 2.278756 18 O 4.288930 4.331079 5.330574 6.087424 3.406409 19 O 4.376030 3.336414 4.375183 5.387957 1.409985 20 H 2.901258 1.123957 1.799517 4.309082 2.402500 21 H 1.799472 2.179738 2.900759 4.929841 3.317125 22 H 2.591215 3.506093 4.213960 4.307548 4.459212 23 H 4.213458 2.203370 2.590793 2.515806 2.957740 16 17 18 19 20 16 O 0.000000 17 C 3.406401 0.000000 18 O 4.438779 1.220122 0.000000 19 O 2.235059 1.409981 2.235072 0.000000 20 H 2.678915 3.315663 4.165190 2.741685 0.000000 21 H 4.166448 2.403873 2.680142 2.743260 2.292111 22 H 5.598480 2.957466 3.106138 4.105146 4.167659 23 H 3.106079 4.459639 5.598955 4.105422 2.483776 21 22 23 21 H 0.000000 22 H 2.483536 0.000000 23 H 4.168501 4.888220 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384406 -1.359494 0.142788 2 6 0 0.299101 -0.699360 -1.110219 3 1 0 -0.090586 -1.355731 -1.891207 4 6 0 0.299045 0.699249 -1.110387 5 1 0 -0.090887 1.355511 -1.891324 6 6 0 -1.384328 1.359405 0.142790 7 6 0 -2.295972 0.703653 -0.665341 8 6 0 -2.295941 -0.703734 -0.665461 9 1 0 -2.886480 -1.250562 -1.414678 10 6 0 -0.961655 -0.760948 1.438893 11 1 0 -1.680548 -1.129296 2.224054 12 6 0 -0.961254 0.760756 1.438787 13 1 0 -1.679361 1.129612 2.224415 14 1 0 -2.886498 1.250492 -1.414564 15 6 0 1.422959 1.139436 -0.237979 16 8 0 1.880578 2.219497 0.097809 17 6 0 1.423191 -1.139320 -0.237922 18 8 0 1.881138 -2.219283 0.097733 19 8 0 2.073204 0.000135 0.278966 20 1 0 0.052293 1.145684 1.735151 21 1 0 0.051421 -1.146427 1.736109 22 1 0 -1.216317 -2.444073 0.039964 23 1 0 -1.216833 2.444147 0.040319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169372 0.8824780 0.6767073 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 424.8399620276 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= 24.894871 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.838D-01 DiagD=T ESCF= 0.782957 Diff=-0.241D+02 RMSDP= 0.817D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= -1.083009 Diff=-0.187D+01 RMSDP= 0.460D-02. It= 4 PL= 0.718D-02 DiagD=F ESCF= -1.509668 Diff=-0.427D+00 RMSDP= 0.860D-03. It= 5 PL= 0.238D-02 DiagD=F ESCF= -1.382139 Diff= 0.128D+00 RMSDP= 0.470D-03. It= 6 PL= 0.149D-02 DiagD=F ESCF= -1.386036 Diff=-0.390D-02 RMSDP= 0.634D-03. It= 7 PL= 0.416D-03 DiagD=F ESCF= -1.390719 Diff=-0.468D-02 RMSDP= 0.155D-03. It= 8 PL= 0.331D-03 DiagD=F ESCF= -1.389175 Diff= 0.154D-02 RMSDP= 0.113D-03. 3-point extrapolation. It= 9 PL= 0.228D-03 DiagD=F ESCF= -1.389372 Diff=-0.197D-03 RMSDP= 0.255D-03. It= 10 PL= 0.788D-03 DiagD=F ESCF= -1.389496 Diff=-0.124D-03 RMSDP= 0.134D-03. It= 11 PL= 0.219D-03 DiagD=F ESCF= -1.389258 Diff= 0.238D-03 RMSDP= 0.102D-03. It= 12 PL= 0.181D-03 DiagD=F ESCF= -1.389418 Diff=-0.160D-03 RMSDP= 0.300D-03. It= 13 PL= 0.398D-04 DiagD=F ESCF= -1.390216 Diff=-0.799D-03 RMSDP= 0.499D-05. It= 14 PL= 0.414D-04 DiagD=F ESCF= -1.389616 Diff= 0.600D-03 RMSDP= 0.434D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= -1.389617 Diff=-0.267D-06 RMSDP= 0.212D-05. It= 16 PL= 0.325D-05 DiagD=F ESCF= -1.389617 Diff=-0.626D-07 RMSDP= 0.718D-06. It= 17 PL= 0.120D-05 DiagD=F ESCF= -1.389617 Diff= 0.429D-08 RMSDP= 0.470D-06. It= 18 PL= 0.999D-06 DiagD=F ESCF= -1.389617 Diff=-0.352D-08 RMSDP= 0.747D-06. It= 19 PL= 0.338D-06 DiagD=F ESCF= -1.389617 Diff=-0.599D-08 RMSDP= 0.141D-06. It= 20 PL= 0.371D-06 DiagD=F ESCF= -1.389617 Diff= 0.263D-08 RMSDP= 0.996D-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= 47 J= 43 Difference= 1.6109554896D-04 Max difference between analytic and numerical forces: I= 47 Difference= 1.1649407616D-04 Energy= -0.051068470079 NIter= 21. Dipole moment= -1.986944 -0.000168 -0.729226 ********************************************************************** 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 -- -1.55770 -1.45641 -1.44646 -1.37117 -1.23664 Alpha occ. eigenvalues -- -1.18822 -1.18281 -0.97240 -0.89414 -0.86646 Alpha occ. eigenvalues -- -0.83314 -0.81352 -0.68110 -0.66462 -0.65472 Alpha occ. eigenvalues -- -0.64495 -0.63324 -0.59214 -0.58301 -0.57123 Alpha occ. eigenvalues -- -0.55608 -0.55032 -0.54516 -0.53058 -0.52119 Alpha occ. eigenvalues -- -0.47889 -0.46852 -0.45632 -0.45532 -0.44446 Alpha occ. eigenvalues -- -0.43415 -0.42695 -0.36893 -0.34147 Alpha virt. eigenvalues -- -0.04188 -0.01917 0.03527 0.05095 0.06233 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10374 0.11635 0.11952 Alpha virt. eigenvalues -- 0.12452 0.12894 0.13441 0.13835 0.14278 Alpha virt. eigenvalues -- 0.14552 0.14904 0.15340 0.15659 0.15939 Alpha virt. eigenvalues -- 0.15945 0.16536 0.17814 0.18306 0.19261 Alpha virt. eigenvalues -- 0.19381 0.22466 0.22812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094632 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198034 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.197971 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.094705 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148502 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860939 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149912 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897037 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897016 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860956 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.676902 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.260124 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676899 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.260119 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264112 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893857 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.893838 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861994 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861988 Mulliken atomic charges: 1 1 C -0.094632 2 C -0.198034 3 H 0.173984 4 C -0.197971 5 H 0.174005 6 C -0.094705 7 C -0.148502 8 C -0.148542 9 H 0.139061 10 C -0.149912 11 H 0.102963 12 C -0.149910 13 H 0.102984 14 H 0.139044 15 C 0.323098 16 O -0.260124 17 C 0.323101 18 O -0.260119 19 O -0.264112 20 H 0.106143 21 H 0.106162 22 H 0.138006 23 H 0.138012 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043374 2 C -0.024050 3 H 0.000000 4 C -0.023966 5 H 0.000000 6 C 0.043307 7 C -0.009458 8 C -0.009481 9 H 0.000000 10 C 0.059214 11 H 0.000000 12 C 0.059217 13 H 0.000000 14 H 0.000000 15 C 0.323098 16 O -0.260124 17 C 0.323101 18 O -0.260119 19 O -0.264112 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.161452 2 C -0.111454 3 H 0.099935 4 C -0.111399 5 H 0.099972 6 C -0.161626 7 C -0.157444 8 C -0.157572 9 H 0.138764 10 C -0.058240 11 H 0.057294 12 C -0.058232 13 H 0.057320 14 H 0.138735 15 C 1.150178 16 O -0.713110 17 C 1.150250 18 O -0.713119 19 O -0.812277 20 H 0.056773 21 H 0.056793 22 H 0.105176 23 H 0.105188 Sum of APT charges= 0.00045 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056277 2 C -0.011520 3 H 0.000000 4 C -0.011427 5 H 0.000000 6 C -0.056438 7 C -0.018710 8 C -0.018808 9 H 0.000000 10 C 0.055847 11 H 0.000000 12 C 0.055860 13 H 0.000000 14 H 0.000000 15 C 1.150178 16 O -0.713110 17 C 1.150250 18 O -0.713119 19 O -0.812277 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007182297 -0.002881242 0.005449412 2 6 0.007270182 0.002785226 -0.005458232 3 1 0.000010035 -0.000003318 0.000008422 4 6 0.007258826 -0.002789056 -0.005407000 5 1 0.000018888 0.000002411 -0.000001843 6 6 -0.007234925 0.002882467 0.005502385 7 6 -0.000007361 -0.000060890 -0.000021008 8 6 -0.000015895 0.000057834 0.000012556 9 1 0.000004407 0.000000773 -0.000007866 10 6 -0.000048593 0.000027390 0.000045065 11 1 0.000000652 0.000009873 0.000019566 12 6 -0.000024221 -0.000014540 0.000020259 13 1 -0.000000052 -0.000009110 0.000010440 14 1 -0.000003437 0.000004598 -0.000001529 15 6 0.000040893 -0.000011520 -0.000034301 16 8 -0.000002980 0.000001177 -0.000000179 17 6 0.000022152 0.000021816 -0.000017963 18 8 -0.000010331 0.000004507 0.000004016 19 8 -0.000018483 -0.000000160 0.000002731 20 1 -0.000010540 0.000002253 0.000020934 21 1 0.000001988 0.000000919 -0.000009623 22 1 -0.000048623 -0.000010380 -0.000061429 23 1 -0.000020285 -0.000021024 -0.000074814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007270182 RMS 0.002286242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002943878 RMS 0.000658455 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 --- -0.02864 0.00139 0.00319 0.00339 0.00603 Eigenvalues --- 0.00613 0.00953 0.00961 0.01225 0.01255 Eigenvalues --- 0.01292 0.01532 0.01536 0.01832 0.02421 Eigenvalues --- 0.02441 0.03200 0.03376 0.03448 0.03552 Eigenvalues --- 0.03795 0.04144 0.04779 0.07154 0.07492 Eigenvalues --- 0.07861 0.08421 0.08677 0.09177 0.10010 Eigenvalues --- 0.10412 0.11147 0.11249 0.12383 0.13619 Eigenvalues --- 0.16210 0.17165 0.17258 0.22252 0.27363 Eigenvalues --- 0.27919 0.30212 0.30453 0.30865 0.30966 Eigenvalues --- 0.31689 0.33164 0.33529 0.34268 0.34986 Eigenvalues --- 0.36359 0.36567 0.37284 0.37813 0.39628 Eigenvalues --- 0.39665 0.42283 0.49544 0.56220 0.61556 Eigenvalues --- 0.68105 1.11179 1.113001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.36058 0.11102 -0.08764 -0.01443 0.18982 R6 R7 R8 R9 R10 1 -0.00937 -0.00608 -0.09769 0.12801 0.19998 R11 R12 R13 R14 R15 1 0.00372 0.22106 -0.05133 -0.00607 0.36062 R16 R17 R18 R19 R20 1 0.12805 0.19988 0.00372 0.22123 0.11098 R21 R22 R23 R24 R25 1 -0.05132 -0.08765 -0.01442 0.18981 -0.00939 R26 R27 R28 R29 R30 1 0.09085 0.00046 0.00046 0.00245 0.00278 R31 R32 R33 R34 R35 1 -0.00266 0.00245 -0.00267 -0.00274 0.00440 R36 R37 R38 R39 R40 1 0.00590 -0.05661 -0.00273 0.00439 0.00601 R41 R42 R43 A1 A2 1 -0.05642 0.00321 0.00308 0.03135 0.02018 A3 A4 A5 A6 A7 1 0.00635 0.05212 0.01079 0.01686 0.05209 A8 A9 A10 A11 A12 1 0.01684 0.01074 0.03133 0.02024 0.00639 A13 A14 A15 A16 A17 1 0.01427 0.01929 -0.03517 0.01427 0.01929 A18 A19 A20 A21 A22 1 -0.03517 -0.01467 0.01597 0.01208 -0.00910 A23 A24 A25 A26 A27 1 -0.00389 -0.00239 0.01597 -0.01469 0.01212 A28 A29 A30 A31 A32 1 -0.00910 -0.00241 -0.00389 0.00535 -0.01272 A33 A34 A35 A36 A37 1 0.00725 0.00535 -0.01272 0.00725 -0.00763 D1 D2 D3 D4 D5 1 -0.12385 -0.13765 0.06234 0.04854 0.10602 D6 D7 D8 D9 D10 1 0.11773 0.09948 -0.07349 -0.06178 -0.08003 D11 D12 D13 D14 D15 1 -0.00002 -0.18690 0.18687 0.00000 0.17347 D16 D17 D18 D19 D20 1 0.15784 -0.01204 -0.02767 0.01201 0.02767 D21 D22 D23 D24 D25 1 -0.17347 -0.15781 0.12383 0.13764 -0.06233 D26 D27 D28 D29 D30 1 -0.04852 -0.11774 -0.10602 -0.09950 0.06176 D31 D32 D33 D34 D35 1 0.07348 0.08000 0.00003 0.00793 -0.00787 D36 D37 D38 D39 D40 1 0.00003 0.00002 -0.01467 -0.02596 0.01469 D41 D42 D43 D44 D45 1 0.00000 -0.01129 0.02598 0.01129 -0.00001 D46 D47 D48 D49 1 -0.04500 -0.03265 0.04500 0.03268 RFO step: Lambda0=1.551718897D-03 Lambda=-2.85813738D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01481717 RMS(Int)= 0.00038960 Iteration 2 RMS(Cart)= 0.00034643 RMS(Int)= 0.00021203 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.00294 0.00000 -0.06689 -0.06699 4.09041 R2 4.55542 0.00139 0.00000 0.02350 0.02329 4.57872 R3 2.61451 -0.00060 0.00000 0.02098 0.02091 2.63542 R4 2.81364 -0.00081 0.00000 0.00160 0.00149 2.81513 R5 5.37029 0.00114 0.00000 -0.03498 -0.03514 5.33515 R6 2.08311 -0.00081 0.00000 -0.00025 -0.00019 2.08292 R7 2.06372 -0.00063 0.00000 0.00073 0.00077 2.06449 R8 2.64299 -0.00085 0.00000 0.02252 0.02256 2.66554 R9 4.97543 0.00134 0.00000 -0.00126 -0.00117 4.97426 R10 5.37536 0.00143 0.00000 -0.02578 -0.02568 5.34967 R11 2.81439 -0.00072 0.00000 -0.00277 -0.00261 2.81178 R12 4.87807 0.00154 0.00000 -0.05120 -0.05131 4.82675 R13 4.92459 0.00029 0.00000 0.07430 0.07454 4.99913 R14 2.06369 -0.00063 0.00000 0.00075 0.00079 2.06448 R15 4.15740 0.00294 0.00000 -0.06695 -0.06705 4.09035 R16 4.97547 0.00135 0.00000 -0.00142 -0.00133 4.97415 R17 5.37507 0.00142 0.00000 -0.02549 -0.02540 5.34968 R18 2.81439 -0.00072 0.00000 -0.00277 -0.00261 2.81178 R19 4.87926 0.00152 0.00000 -0.05246 -0.05258 4.82667 R20 4.55523 0.00140 0.00000 0.02380 0.02360 4.57883 R21 4.92431 0.00029 0.00000 0.07440 0.07464 4.99894 R22 2.61451 -0.00059 0.00000 0.02099 0.02091 2.63542 R23 2.81371 -0.00083 0.00000 0.00152 0.00142 2.81513 R24 5.36969 0.00115 0.00000 -0.03461 -0.03477 5.33492 R25 2.08318 -0.00083 0.00000 -0.00032 -0.00025 2.08292 R26 2.65958 0.00047 0.00000 -0.02131 -0.02117 2.63841 R27 2.07792 0.00001 0.00000 -0.00019 -0.00019 2.07773 R28 2.07791 0.00000 0.00000 -0.00018 -0.00018 2.07773 R29 2.12875 0.00001 0.00000 -0.00062 -0.00062 2.12812 R30 2.87560 0.00021 0.00000 0.00073 0.00072 2.87633 R31 2.12395 -0.00003 0.00000 0.00009 0.00012 2.12408 R32 2.12873 0.00000 0.00000 -0.00061 -0.00061 2.12812 R33 2.12397 -0.00002 0.00000 0.00007 0.00011 2.12408 R34 2.30570 0.00010 0.00000 0.00082 0.00083 2.30653 R35 2.66449 0.00007 0.00000 -0.00056 -0.00074 2.66374 R36 4.54007 0.00027 0.00000 0.02335 0.02342 4.56349 R37 5.06242 -0.00024 0.00000 0.02335 0.02334 5.08575 R38 2.30570 0.00010 0.00000 0.00082 0.00083 2.30653 R39 2.66448 0.00008 0.00000 -0.00055 -0.00073 2.66375 R40 4.54266 0.00026 0.00000 0.02105 0.02112 4.56378 R41 5.06473 -0.00024 0.00000 0.02078 0.02076 5.08550 R42 5.18103 0.00011 0.00000 0.02671 0.02679 5.20782 R43 5.18401 0.00010 0.00000 0.02479 0.02486 5.20887 A1 2.10026 -0.00008 0.00000 -0.01160 -0.01200 2.08826 A2 2.10867 0.00003 0.00000 -0.00583 -0.00605 2.10261 A3 2.01909 0.00041 0.00000 0.00317 0.00285 2.02194 A4 2.21546 0.00005 0.00000 -0.01774 -0.01866 2.19680 A5 2.10672 0.00015 0.00000 -0.00486 -0.00576 2.10097 A6 1.87079 0.00023 0.00000 -0.00358 -0.00368 1.86711 A7 2.21560 0.00004 0.00000 -0.01787 -0.01879 2.19681 A8 1.87074 0.00025 0.00000 -0.00352 -0.00362 1.86711 A9 2.10684 0.00014 0.00000 -0.00495 -0.00586 2.10098 A10 2.10026 -0.00006 0.00000 -0.01158 -0.01198 2.08829 A11 2.10855 0.00003 0.00000 -0.00574 -0.00595 2.10260 A12 2.01902 0.00040 0.00000 0.00323 0.00292 2.02194 A13 2.06463 0.00018 0.00000 -0.00365 -0.00380 2.06082 A14 2.11315 -0.00009 0.00000 -0.00561 -0.00555 2.10759 A15 2.09124 -0.00007 0.00000 0.01054 0.01062 2.10186 A16 2.06455 0.00019 0.00000 -0.00358 -0.00373 2.06082 A17 2.11317 -0.00009 0.00000 -0.00563 -0.00557 2.10760 A18 2.09134 -0.00008 0.00000 0.01045 0.01052 2.10186 A19 1.86930 -0.00003 0.00000 0.00373 0.00379 1.87310 A20 1.98451 0.00024 0.00000 -0.00388 -0.00401 1.98051 A21 1.92650 -0.00009 0.00000 -0.00201 -0.00202 1.92448 A22 1.90414 -0.00015 0.00000 0.00103 0.00097 1.90511 A23 1.85330 0.00009 0.00000 0.00185 0.00187 1.85517 A24 1.92064 -0.00007 0.00000 -0.00018 -0.00007 1.92057 A25 1.98455 0.00023 0.00000 -0.00390 -0.00404 1.98051 A26 1.86947 -0.00003 0.00000 0.00357 0.00364 1.87311 A27 1.92628 -0.00007 0.00000 -0.00182 -0.00182 1.92446 A28 1.90416 -0.00015 0.00000 0.00101 0.00095 1.90511 A29 1.92058 -0.00007 0.00000 -0.00012 -0.00002 1.92056 A30 1.85336 0.00009 0.00000 0.00179 0.00181 1.85518 A31 2.35447 0.00009 0.00000 -0.00064 -0.00072 2.35376 A32 1.90072 -0.00021 0.00000 0.00264 0.00277 1.90349 A33 2.02796 0.00012 0.00000 -0.00194 -0.00201 2.02594 A34 2.35448 0.00008 0.00000 -0.00064 -0.00072 2.35376 A35 1.90069 -0.00020 0.00000 0.00267 0.00280 1.90349 A36 2.02798 0.00012 0.00000 -0.00197 -0.00204 2.02594 A37 1.88177 -0.00007 0.00000 0.00172 0.00165 1.88342 D1 0.56608 -0.00075 0.00000 0.03807 0.03784 0.60393 D2 -2.75562 -0.00066 0.00000 0.04697 0.04677 -2.70885 D3 -2.94128 0.00049 0.00000 -0.00685 -0.00679 -2.94806 D4 0.02020 0.00057 0.00000 0.00205 0.00214 0.02234 D5 1.56252 0.00064 0.00000 -0.03444 -0.03433 1.52818 D6 -0.54229 0.00071 0.00000 -0.03593 -0.03569 -0.57798 D7 -2.71042 0.00069 0.00000 -0.03122 -0.03105 -2.74147 D8 -1.23126 -0.00046 0.00000 0.00990 0.00992 -1.22134 D9 2.94712 -0.00040 0.00000 0.00841 0.00856 2.95568 D10 0.77899 -0.00041 0.00000 0.01312 0.01320 0.79219 D11 0.00031 0.00000 0.00000 -0.00025 -0.00024 0.00006 D12 -2.69370 -0.00106 0.00000 0.06178 0.06124 -2.63246 D13 2.69382 0.00107 0.00000 -0.06181 -0.06126 2.63256 D14 -0.00018 0.00001 0.00000 0.00021 0.00021 0.00003 D15 -0.39642 0.00075 0.00000 -0.06645 -0.06649 -0.46291 D16 2.73454 0.00084 0.00000 -0.05824 -0.05826 2.67627 D17 -3.12350 -0.00021 0.00000 -0.00549 -0.00547 -3.12897 D18 0.00746 -0.00011 0.00000 0.00272 0.00275 0.01022 D19 3.12391 0.00020 0.00000 0.00504 0.00502 3.12893 D20 -0.00716 0.00010 0.00000 -0.00308 -0.00311 -0.01027 D21 0.39638 -0.00074 0.00000 0.06643 0.06647 0.46285 D22 -2.73469 -0.00084 0.00000 0.05831 0.05834 -2.67635 D23 -0.56612 0.00075 0.00000 -0.03801 -0.03778 -0.60390 D24 2.75591 0.00066 0.00000 -0.04721 -0.04701 2.70890 D25 2.94184 -0.00049 0.00000 0.00629 0.00623 2.94806 D26 -0.01932 -0.00059 0.00000 -0.00291 -0.00300 -0.02232 D27 0.54158 -0.00071 0.00000 0.03644 0.03621 0.57778 D28 -1.56339 -0.00064 0.00000 0.03510 0.03500 -1.52840 D29 2.70948 -0.00069 0.00000 0.03194 0.03177 2.74125 D30 -2.94841 0.00040 0.00000 -0.00730 -0.00745 -2.95585 D31 1.22981 0.00047 0.00000 -0.00864 -0.00866 1.22115 D32 -0.78050 0.00042 0.00000 -0.01180 -0.01188 -0.79238 D33 0.00022 -0.00001 0.00000 -0.00019 -0.00019 0.00003 D34 -2.96358 -0.00009 0.00000 -0.00728 -0.00738 -2.97097 D35 2.96371 0.00009 0.00000 0.00719 0.00729 2.97100 D36 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00000 D37 0.00049 0.00000 0.00000 -0.00036 -0.00036 0.00013 D38 2.08585 0.00001 0.00000 0.00237 0.00231 2.08816 D39 -2.17049 -0.00001 0.00000 0.00503 0.00503 -2.16546 D40 -2.08462 -0.00001 0.00000 -0.00331 -0.00325 -2.08787 D41 0.00074 0.00000 0.00000 -0.00058 -0.00058 0.00016 D42 2.02759 -0.00002 0.00000 0.00209 0.00214 2.02973 D43 2.17178 0.00001 0.00000 -0.00604 -0.00603 2.16575 D44 -2.02605 0.00002 0.00000 -0.00331 -0.00336 -2.02941 D45 0.00080 0.00000 0.00000 -0.00064 -0.00064 0.00016 D46 0.01180 -0.00017 0.00000 0.00479 0.00486 0.01666 D47 -3.12148 -0.00025 0.00000 -0.00162 -0.00156 -3.12304 D48 -0.01191 0.00018 0.00000 -0.00466 -0.00473 -0.01664 D49 3.12129 0.00025 0.00000 0.00182 0.00176 3.12305 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.051428 0.001800 NO RMS Displacement 0.014906 0.001200 NO Predicted change in Energy= 6.693773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366344 -1.354527 0.133133 2 6 0 0.290998 -0.705291 -1.098527 3 1 0 -0.063506 -1.345456 -1.909716 4 6 0 0.290937 0.705254 -1.098614 5 1 0 -0.063673 1.345288 -1.909856 6 6 0 -1.366282 1.354394 0.133211 7 6 0 -2.304882 0.698071 -0.662521 8 6 0 -2.304904 -0.698116 -0.662574 9 1 0 -2.913467 -1.254919 -1.389550 10 6 0 -0.963273 -0.761158 1.438760 11 1 0 -1.691689 -1.130616 2.214088 12 6 0 -0.963142 0.760930 1.438772 13 1 0 -1.691372 1.130504 2.214218 14 1 0 -2.913430 1.254947 -1.389454 15 6 0 1.424112 1.139834 -0.237807 16 8 0 1.885240 2.218674 0.098699 17 6 0 1.424184 -1.139660 -0.237629 18 8 0 1.885379 -2.218415 0.099057 19 8 0 2.076255 0.000150 0.274813 20 1 0 0.047158 1.146014 1.746047 21 1 0 0.046906 -1.146427 1.746184 22 1 0 -1.206713 -2.440148 0.028909 23 1 0 -1.206632 2.440022 0.029054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164550 0.000000 3 H 2.422953 1.092479 0.000000 4 C 2.916587 1.410545 2.233591 0.000000 5 H 3.627638 2.233589 2.690744 1.092477 0.000000 6 C 2.708921 2.916515 3.627667 2.164521 2.423014 7 C 2.393131 2.982971 3.279521 2.632205 2.645326 8 C 1.394604 2.632264 2.645426 2.982947 3.279380 9 H 2.173034 3.264258 2.898456 3.767642 3.892701 10 C 1.489703 2.830926 3.516145 3.187738 4.057046 11 H 2.118102 3.883989 4.438794 4.274953 5.078135 12 C 2.518417 3.187563 4.056918 2.830926 3.516224 13 H 3.257597 4.274836 5.078106 3.883973 4.438865 14 H 3.394275 3.767696 3.892921 3.264156 2.898291 15 C 3.761127 2.330080 3.344391 1.487930 2.247547 16 O 4.831330 3.539001 4.531486 2.503158 2.931785 17 C 2.823239 1.487929 2.247542 2.330076 3.344403 18 O 3.364694 2.503158 2.931787 3.538997 4.531502 19 O 3.702257 2.360265 3.340867 2.360261 3.340878 20 H 3.294265 3.402704 4.425412 2.888909 3.663007 21 H 2.154649 2.889043 3.662978 3.403109 4.425777 22 H 1.102232 2.554208 2.502707 3.661669 4.403961 23 H 3.799334 3.661602 4.404021 2.554166 2.502832 6 7 8 9 10 6 C 0.000000 7 C 1.394604 0.000000 8 C 2.393133 1.396187 0.000000 9 H 3.394274 2.170971 1.099487 0.000000 10 C 2.518419 2.888710 2.493903 3.470791 0.000000 11 H 3.257486 3.463377 2.972923 3.807151 1.126155 12 C 1.489703 2.493923 2.888736 3.983318 1.522087 13 H 2.118113 2.973049 3.463554 4.491203 2.170219 14 H 2.173031 1.099488 2.170971 2.509866 3.983288 15 C 2.823117 3.779012 4.179001 5.086840 3.481990 16 O 3.364605 4.522036 5.161832 6.108054 4.334649 17 C 3.760921 4.178961 3.779105 4.489479 2.941682 18 O 4.831090 5.161799 4.522152 5.115974 3.468893 19 O 3.702038 4.534318 4.534404 5.407645 3.342617 20 H 2.154640 3.396166 3.838550 4.935762 2.180068 21 H 3.294373 3.838612 3.396190 4.313746 1.124012 22 H 3.799327 3.395948 2.172291 2.515910 2.205889 23 H 1.102236 2.172285 3.395948 4.310256 3.506286 11 12 13 14 15 11 H 0.000000 12 C 2.170217 0.000000 13 H 2.261121 1.126153 0.000000 14 H 4.490999 3.470812 3.807277 0.000000 15 C 4.568911 2.941678 3.964689 4.489300 0.000000 16 O 5.337325 3.469019 4.295543 5.115721 1.220562 17 C 3.964803 3.481650 4.568577 5.086820 2.279494 18 O 4.295588 4.334213 5.336883 6.108066 3.406476 19 O 4.385980 3.342382 4.385659 5.407518 1.409592 20 H 2.902705 1.124016 1.800531 4.313735 2.414896 21 H 1.800527 2.180071 2.902599 4.935829 3.325644 22 H 2.593276 3.506271 4.214264 4.310263 4.450690 23 H 4.214156 2.205888 2.593213 2.515894 2.946611 16 17 18 19 20 16 O 0.000000 17 C 3.406479 0.000000 18 O 4.437089 1.220561 0.000000 19 O 2.233686 1.409596 2.233686 0.000000 20 H 2.691264 3.324978 4.172651 2.755861 0.000000 21 H 4.173438 2.415048 2.691128 2.756416 2.292441 22 H 5.591928 2.946850 3.100825 4.097974 4.169090 23 H 3.100567 4.450442 5.591642 4.097648 2.488877 21 22 23 21 H 0.000000 22 H 2.488836 0.000000 23 H 4.169234 4.880169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367350 1.354385 0.133446 2 6 0 -0.289302 0.705222 -1.099182 3 1 0 0.065786 1.345261 -1.910215 4 6 0 -0.289411 -0.705323 -1.099123 5 1 0 0.065628 -1.345483 -1.910078 6 6 0 1.366961 -1.354536 0.133802 7 6 0 2.306136 -0.698408 -0.661411 8 6 0 2.306327 0.697779 -0.661608 9 1 0 2.915411 1.254433 -1.388261 10 6 0 0.963393 0.761198 1.438882 11 1 0 1.691370 1.130649 2.214626 12 6 0 0.963078 -0.760889 1.439051 13 1 0 1.690779 -1.130472 2.214989 14 1 0 2.915070 -1.255433 -1.387907 15 6 0 -1.423176 -1.139677 -0.238979 16 8 0 -1.884643 -2.218427 0.097350 17 6 0 -1.422972 1.139817 -0.239036 18 8 0 -1.884247 2.218662 0.097252 19 8 0 -2.075500 0.000138 0.273117 20 1 0 -0.047460 -1.145820 1.745735 21 1 0 -0.046931 1.146621 1.745637 22 1 0 1.207915 2.440014 0.029011 23 1 0 1.207245 -2.440155 0.029657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207633 0.8823952 0.6763354 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 424.9196418859 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.459570 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.146D+00 DiagD=T ESCF= 47.123095 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.557D-01 DiagD=T ESCF= 7.977512 Diff=-0.391D+02 RMSDP= 0.257D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.334455 Diff=-0.113D+02 RMSDP= 0.577D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.204017 Diff= 0.213D+01 RMSDP= 0.244D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.321020 Diff=-0.117D+00 RMSDP= 0.334D-02. It= 7 PL= 0.371D-02 DiagD=F ESCF= -1.457977 Diff=-0.137D+00 RMSDP= 0.289D-03. It= 8 PL= 0.130D-02 DiagD=F ESCF= -1.373645 Diff= 0.843D-01 RMSDP= 0.180D-03. It= 9 PL= 0.868D-03 DiagD=F ESCF= -1.374255 Diff=-0.610D-03 RMSDP= 0.219D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374847 Diff=-0.592D-03 RMSDP= 0.292D-04. It= 11 PL= 0.931D-04 DiagD=F ESCF= -1.374525 Diff= 0.322D-03 RMSDP= 0.175D-04. It= 12 PL= 0.669D-04 DiagD=F ESCF= -1.374530 Diff=-0.530D-05 RMSDP= 0.274D-04. It= 13 PL= 0.187D-04 DiagD=F ESCF= -1.374538 Diff=-0.836D-05 RMSDP= 0.447D-05. It= 14 PL= 0.103D-04 DiagD=F ESCF= -1.374534 Diff= 0.421D-05 RMSDP= 0.295D-05. It= 15 PL= 0.604D-05 DiagD=F ESCF= -1.374534 Diff=-0.135D-06 RMSDP= 0.543D-05. It= 16 PL= 0.119D-05 DiagD=F ESCF= -1.374535 Diff=-0.300D-06 RMSDP= 0.881D-06. It= 17 PL= 0.153D-05 DiagD=F ESCF= -1.374535 Diff= 0.152D-06 RMSDP= 0.571D-06. It= 18 PL= 0.100D-05 DiagD=F ESCF= -1.374535 Diff=-0.516D-08 RMSDP= 0.108D-05. It= 19 PL= 0.239D-06 DiagD=F ESCF= -1.374535 Diff=-0.120D-07 RMSDP= 0.180D-06. It= 20 PL= 0.324D-06 DiagD=F ESCF= -1.374535 Diff= 0.600D-08 RMSDP= 0.117D-06. It= 21 PL= 0.208D-06 DiagD=F ESCF= -1.374535 Diff=-0.182D-09 RMSDP= 0.260D-06. It= 22 PL= 0.557D-07 DiagD=F ESCF= -1.374535 Diff=-0.655D-09 RMSDP= 0.311D-07. Energy= -0.050514204980 NIter= 23. Dipole moment= 2.080465 -0.000166 -0.696919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646071 -0.000413518 -0.000077393 2 6 -0.000817433 -0.001430372 0.000638418 3 1 0.000053898 -0.000098068 -0.000175712 4 6 -0.000816267 0.001427077 0.000642394 5 1 0.000053483 0.000099243 -0.000176680 6 6 0.001645633 0.000419075 -0.000079514 7 6 -0.000855677 -0.001099917 -0.000806797 8 6 -0.000854402 0.001098349 -0.000806870 9 1 -0.000102076 0.000001248 0.000084598 10 6 -0.000099350 0.000037756 0.000274356 11 1 0.000022906 0.000001821 0.000026775 12 6 -0.000097738 -0.000037665 0.000273879 13 1 0.000022729 -0.000002028 0.000026297 14 1 -0.000102665 -0.000001266 0.000085039 15 6 0.000279305 0.000147701 -0.000026104 16 8 -0.000033872 -0.000013672 -0.000001480 17 6 0.000279595 -0.000146354 -0.000025959 18 8 -0.000033573 0.000013082 -0.000000898 19 8 0.000023318 -0.000001467 0.000031015 20 1 -0.000017216 -0.000011367 -0.000006632 21 1 -0.000014572 0.000011274 -0.000008669 22 1 -0.000090869 -0.000103451 0.000054450 23 1 -0.000091226 0.000102517 0.000055489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646071 RMS 0.000507073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001277673 RMS 0.000226455 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 --- -0.03503 0.00139 0.00319 0.00345 0.00613 Eigenvalues --- 0.00614 0.00961 0.01013 0.01255 0.01272 Eigenvalues --- 0.01291 0.01536 0.01539 0.01837 0.02421 Eigenvalues --- 0.02432 0.03200 0.03376 0.03447 0.03552 Eigenvalues --- 0.03795 0.04144 0.04776 0.07148 0.07488 Eigenvalues --- 0.07848 0.08417 0.08676 0.09177 0.10001 Eigenvalues --- 0.10403 0.11142 0.11247 0.12382 0.13616 Eigenvalues --- 0.16203 0.17161 0.17253 0.22245 0.27353 Eigenvalues --- 0.27917 0.30206 0.30451 0.30861 0.30964 Eigenvalues --- 0.31688 0.33161 0.33517 0.34262 0.34983 Eigenvalues --- 0.36359 0.36564 0.37275 0.37809 0.39485 Eigenvalues --- 0.39657 0.42279 0.49525 0.56209 0.61553 Eigenvalues --- 0.68001 1.11178 1.113001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.36016 0.11029 -0.09493 -0.01575 0.18534 R6 R7 R8 R9 R10 1 -0.01061 -0.00769 -0.10587 0.12057 0.19738 R11 R12 R13 R14 R15 1 0.00152 0.21677 -0.05879 -0.00770 0.36018 R16 R17 R18 R19 R20 1 0.12059 0.19730 0.00152 0.21696 0.11027 R21 R22 R23 R24 R25 1 -0.05880 -0.09493 -0.01575 0.18526 -0.01061 R26 R27 R28 R29 R30 1 0.09570 0.00061 0.00060 0.00254 0.00286 R31 R32 R33 R34 R35 1 -0.00317 0.00254 -0.00317 -0.00264 0.00572 R36 R37 R38 R39 R40 1 0.00213 -0.05935 -0.00263 0.00571 0.00254 R41 R42 R43 A1 A2 1 -0.05890 -0.00226 -0.00193 0.03554 0.02229 A3 A4 A5 A6 A7 1 0.00860 0.05708 0.01612 0.01887 0.05709 A8 A9 A10 A11 A12 1 0.01887 0.01612 0.03554 0.02228 0.00858 A13 A14 A15 A16 A17 1 0.01441 0.01995 -0.03669 0.01441 0.01996 A18 A19 A20 A21 A22 1 -0.03668 -0.01572 0.01608 0.01380 -0.00846 A23 A24 A25 A26 A27 1 -0.00431 -0.00332 0.01608 -0.01570 0.01379 A28 A29 A30 A31 A32 1 -0.00845 -0.00334 -0.00430 0.00659 -0.01436 A33 A34 A35 A36 A37 1 0.00774 0.00660 -0.01436 0.00774 -0.00813 D1 D2 D3 D4 D5 1 -0.12218 -0.14106 0.06455 0.04567 0.10442 D6 D7 D8 D9 D10 1 0.11589 0.09775 -0.07673 -0.06525 -0.08340 D11 D12 D13 D14 D15 1 0.00001 -0.18485 0.18482 -0.00003 0.17620 D16 D17 D18 D19 D20 1 0.15876 -0.01069 -0.02813 0.01075 0.02819 D21 D22 D23 D24 D25 1 -0.17618 -0.15875 0.12217 0.14109 -0.06449 D26 D27 D28 D29 D30 1 -0.04557 -0.11600 -0.10454 -0.09788 0.06508 D31 D32 D33 D34 D35 1 0.07654 0.08321 0.00003 0.01309 -0.01306 D36 D37 D38 D39 D40 1 0.00000 0.00007 -0.01532 -0.02729 0.01549 D41 D42 D43 D44 D45 1 0.00009 -0.01188 0.02746 0.01207 0.00010 D46 D47 D48 D49 1 -0.04597 -0.03222 0.04595 0.03219 RFO step: Lambda0=4.109167315D-05 Lambda=-1.62025490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220467 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09041 -0.00051 0.00000 0.01226 0.01226 4.10267 R2 4.57872 -0.00018 0.00000 0.00072 0.00072 4.57944 R3 2.63542 0.00128 0.00000 -0.00064 -0.00064 2.63478 R4 2.81513 0.00030 0.00000 0.00011 0.00010 2.81523 R5 5.33515 -0.00014 0.00000 0.01164 0.01164 5.34679 R6 2.08292 0.00017 0.00000 0.00001 0.00001 2.08293 R7 2.06449 0.00023 0.00000 0.00016 0.00016 2.06464 R8 2.66554 0.00120 0.00000 -0.00103 -0.00103 2.66452 R9 4.97426 0.00007 0.00000 0.00573 0.00573 4.97999 R10 5.34967 -0.00008 0.00000 0.00569 0.00569 5.35537 R11 2.81178 0.00026 0.00000 0.00045 0.00045 2.81223 R12 4.82675 -0.00016 0.00000 0.01287 0.01287 4.83962 R13 4.99913 0.00011 0.00000 -0.00388 -0.00388 4.99525 R14 2.06448 0.00023 0.00000 0.00016 0.00016 2.06464 R15 4.09035 -0.00051 0.00000 0.01232 0.01232 4.10267 R16 4.97415 0.00007 0.00000 0.00585 0.00585 4.98000 R17 5.34968 -0.00008 0.00000 0.00567 0.00567 5.35535 R18 2.81178 0.00026 0.00000 0.00045 0.00045 2.81223 R19 4.82667 -0.00016 0.00000 0.01297 0.01297 4.83965 R20 4.57883 -0.00018 0.00000 0.00058 0.00058 4.57941 R21 4.99894 0.00011 0.00000 -0.00370 -0.00370 4.99524 R22 2.63542 0.00128 0.00000 -0.00064 -0.00064 2.63478 R23 2.81513 0.00030 0.00000 0.00011 0.00010 2.81523 R24 5.33492 -0.00014 0.00000 0.01189 0.01189 5.34681 R25 2.08292 0.00017 0.00000 0.00000 0.00000 2.08293 R26 2.63841 -0.00044 0.00000 0.00125 0.00125 2.63966 R27 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R28 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R29 2.12812 0.00000 0.00000 0.00000 0.00000 2.12813 R30 2.87633 0.00013 0.00000 -0.00004 -0.00005 2.87628 R31 2.12408 0.00004 0.00000 0.00001 0.00001 2.12409 R32 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R33 2.12408 0.00004 0.00000 0.00000 0.00000 2.12409 R34 2.30653 -0.00006 0.00000 -0.00013 -0.00013 2.30639 R35 2.66374 0.00012 0.00000 0.00011 0.00011 2.66385 R36 4.56349 0.00004 0.00000 0.00219 0.00220 4.56569 R37 5.08575 0.00007 0.00000 0.00291 0.00291 5.08866 R38 2.30653 -0.00006 0.00000 -0.00013 -0.00013 2.30640 R39 2.66375 0.00012 0.00000 0.00010 0.00010 2.66385 R40 4.56378 0.00004 0.00000 0.00196 0.00196 4.56574 R41 5.08550 0.00007 0.00000 0.00321 0.00321 5.08870 R42 5.20782 0.00003 0.00000 0.00416 0.00416 5.21198 R43 5.20887 0.00002 0.00000 0.00316 0.00316 5.21203 A1 2.08826 -0.00006 0.00000 0.00099 0.00098 2.08924 A2 2.10261 0.00003 0.00000 0.00024 0.00024 2.10286 A3 2.02194 -0.00001 0.00000 0.00008 0.00008 2.02202 A4 2.19680 0.00003 0.00000 0.00226 0.00225 2.19906 A5 2.10097 0.00006 0.00000 0.00060 0.00059 2.10156 A6 1.86711 -0.00015 0.00000 0.00019 0.00019 1.86730 A7 2.19681 0.00003 0.00000 0.00226 0.00225 2.19906 A8 1.86711 -0.00015 0.00000 0.00018 0.00018 1.86730 A9 2.10098 0.00006 0.00000 0.00059 0.00058 2.10156 A10 2.08829 -0.00007 0.00000 0.00096 0.00096 2.08924 A11 2.10260 0.00004 0.00000 0.00025 0.00025 2.10285 A12 2.02194 -0.00001 0.00000 0.00008 0.00008 2.02202 A13 2.06082 0.00000 0.00000 0.00081 0.00080 2.06163 A14 2.10759 0.00002 0.00000 0.00023 0.00023 2.10783 A15 2.10186 0.00000 0.00000 -0.00069 -0.00069 2.10118 A16 2.06082 0.00000 0.00000 0.00081 0.00081 2.06163 A17 2.10760 0.00002 0.00000 0.00023 0.00023 2.10783 A18 2.10186 0.00000 0.00000 -0.00069 -0.00069 2.10118 A19 1.87310 0.00002 0.00000 -0.00010 -0.00010 1.87300 A20 1.98051 0.00008 0.00000 0.00085 0.00084 1.98135 A21 1.92448 -0.00010 0.00000 -0.00039 -0.00039 1.92408 A22 1.90511 -0.00007 0.00000 0.00003 0.00003 1.90514 A23 1.85517 0.00003 0.00000 -0.00013 -0.00013 1.85505 A24 1.92057 0.00003 0.00000 -0.00031 -0.00031 1.92026 A25 1.98051 0.00008 0.00000 0.00085 0.00084 1.98135 A26 1.87311 0.00002 0.00000 -0.00011 -0.00011 1.87300 A27 1.92446 -0.00010 0.00000 -0.00038 -0.00038 1.92408 A28 1.90511 -0.00007 0.00000 0.00003 0.00003 1.90514 A29 1.92056 0.00003 0.00000 -0.00030 -0.00030 1.92026 A30 1.85518 0.00003 0.00000 -0.00013 -0.00013 1.85505 A31 2.35376 -0.00004 0.00000 -0.00008 -0.00009 2.35367 A32 1.90349 0.00004 0.00000 -0.00020 -0.00020 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 1.90349 0.00004 0.00000 -0.00020 -0.00020 1.90329 A36 2.02594 0.00000 0.00000 0.00029 0.00029 2.02623 A37 1.88342 0.00022 0.00000 0.00004 0.00004 1.88346 D1 0.60393 -0.00006 0.00000 -0.00495 -0.00495 0.59898 D2 -2.70885 0.00009 0.00000 -0.00270 -0.00270 -2.71155 D3 -2.94806 -0.00016 0.00000 -0.00129 -0.00129 -2.94936 D4 0.02234 -0.00001 0.00000 0.00096 0.00096 0.02330 D5 1.52818 0.00001 0.00000 0.00529 0.00529 1.53348 D6 -0.57798 0.00004 0.00000 0.00479 0.00480 -0.57318 D7 -2.74147 0.00001 0.00000 0.00488 0.00489 -2.73658 D8 -1.22134 0.00010 0.00000 0.00178 0.00178 -1.21957 D9 2.95568 0.00012 0.00000 0.00128 0.00128 2.95696 D10 0.79219 0.00010 0.00000 0.00137 0.00137 0.79356 D11 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D12 -2.63246 0.00012 0.00000 -0.00613 -0.00613 -2.63859 D13 2.63256 -0.00012 0.00000 0.00605 0.00605 2.63861 D14 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D15 -0.46291 -0.00013 0.00000 0.00630 0.00630 -0.45662 D16 2.67627 -0.00008 0.00000 0.00595 0.00595 2.68223 D17 -3.12897 -0.00002 0.00000 0.00001 0.00001 -3.12896 D18 0.01022 0.00003 0.00000 -0.00033 -0.00033 0.00988 D19 3.12893 0.00001 0.00000 0.00002 0.00002 3.12895 D20 -0.01027 -0.00004 0.00000 0.00038 0.00038 -0.00989 D21 0.46285 0.00013 0.00000 -0.00624 -0.00624 0.45660 D22 -2.67635 0.00008 0.00000 -0.00589 -0.00588 -2.68224 D23 -0.60390 0.00006 0.00000 0.00492 0.00493 -0.59897 D24 2.70890 -0.00009 0.00000 0.00265 0.00266 2.71156 D25 2.94806 0.00016 0.00000 0.00130 0.00130 2.94936 D26 -0.02232 0.00001 0.00000 -0.00097 -0.00097 -0.02329 D27 0.57778 -0.00004 0.00000 -0.00462 -0.00462 0.57316 D28 -1.52840 -0.00001 0.00000 -0.00511 -0.00511 -1.53350 D29 2.74125 -0.00001 0.00000 -0.00469 -0.00469 2.73656 D30 -2.95585 -0.00012 0.00000 -0.00113 -0.00113 -2.95698 D31 1.22115 -0.00010 0.00000 -0.00161 -0.00161 1.21954 D32 -0.79238 -0.00010 0.00000 -0.00120 -0.00120 -0.79359 D33 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -2.97097 -0.00015 0.00000 -0.00236 -0.00236 -2.97333 D35 2.97100 0.00015 0.00000 0.00233 0.00233 2.97333 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00002 D38 2.08816 0.00003 0.00000 0.00031 0.00031 2.08847 D39 -2.16546 0.00004 0.00000 0.00000 0.00000 -2.16546 D40 -2.08787 -0.00003 0.00000 -0.00056 -0.00056 -2.08843 D41 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D42 2.02973 0.00001 0.00000 -0.00045 -0.00045 2.02928 D43 2.16575 -0.00004 0.00000 -0.00025 -0.00025 2.16549 D44 -2.02941 -0.00001 0.00000 0.00017 0.00017 -2.02924 D45 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00002 D46 0.01666 0.00006 0.00000 -0.00059 -0.00059 0.01607 D47 -3.12304 0.00002 0.00000 -0.00031 -0.00031 -3.12335 D48 -0.01664 -0.00006 0.00000 0.00057 0.00057 -0.01607 D49 3.12305 -0.00002 0.00000 0.00030 0.00030 3.12335 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.008083 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy= 1.246839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369464 -1.355660 0.134409 2 6 0 0.293952 -0.705014 -1.099737 3 1 0 -0.064683 -1.347156 -1.907654 4 6 0 0.293936 0.704987 -1.099727 5 1 0 -0.064722 1.347133 -1.907630 6 6 0 -1.369503 1.355585 0.134419 7 6 0 -2.305020 0.698376 -0.663614 8 6 0 -2.305000 -0.698472 -0.663620 9 1 0 -2.913281 -1.254659 -1.391283 10 6 0 -0.964355 -0.761069 1.438911 11 1 0 -1.691059 -1.130625 2.215800 12 6 0 -0.964365 0.760995 1.438913 13 1 0 -1.691060 1.130539 2.215816 14 1 0 -2.913317 1.254552 -1.391272 15 6 0 1.426926 1.139799 -0.238383 16 8 0 1.887697 2.218692 0.098189 17 6 0 1.426947 -1.139815 -0.238394 18 8 0 1.887736 -2.218703 0.098168 19 8 0 2.079162 -0.000005 0.274006 20 1 0 0.046534 1.145855 1.744497 21 1 0 0.046544 -1.145916 1.744513 22 1 0 -1.210833 -2.441527 0.031174 23 1 0 -1.210909 2.441458 0.031195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171038 0.000000 3 H 2.423333 1.092563 0.000000 4 C 2.921687 1.410001 2.234422 0.000000 5 H 3.630063 2.234422 2.694288 1.092562 0.000000 6 C 2.711245 2.921693 3.630072 2.171042 2.423321 7 C 2.393986 2.985693 3.278863 2.635301 2.643369 8 C 1.394265 2.635297 2.643375 2.985692 3.278857 9 H 2.172856 3.267024 2.896498 3.769809 3.892329 10 C 1.489758 2.833939 3.514598 3.190188 4.056253 11 H 2.118078 3.887699 4.437889 4.278130 5.078083 12 C 2.519139 3.190186 4.056258 2.833929 3.514578 13 H 3.258354 4.278133 5.078098 3.887690 4.437871 14 H 3.394759 3.769809 3.892332 3.267031 2.896496 15 C 3.766442 2.330000 3.346088 1.488167 2.248196 16 O 4.835948 3.538801 4.533262 2.503274 2.931699 17 C 2.829397 1.488168 2.248195 2.330000 3.346092 18 O 3.369793 2.503274 2.931698 3.538801 4.533266 19 O 3.708141 2.360336 3.342234 2.360336 3.342237 20 H 3.294694 3.402440 4.423310 2.888803 3.659360 21 H 2.154415 2.888834 3.659397 3.402462 4.423326 22 H 1.102238 2.561018 2.504068 3.666581 4.407547 23 H 3.801828 3.666593 4.407558 2.561031 2.504064 6 7 8 9 10 6 C 0.000000 7 C 1.394264 0.000000 8 C 2.393986 1.396848 0.000000 9 H 3.394759 2.171135 1.099473 0.000000 10 C 2.519140 2.889286 2.494371 3.471590 0.000000 11 H 3.258341 3.466009 2.975692 3.810546 1.126157 12 C 1.489758 2.494373 2.889289 3.983860 1.522063 13 H 2.118079 2.975707 3.466029 4.493791 2.170222 14 H 2.172856 1.099473 2.171135 2.509211 3.983857 15 C 2.829410 3.781944 4.181787 5.089205 3.484944 16 O 3.369809 4.524443 5.164194 6.109998 4.337131 17 C 3.766449 4.181787 3.781935 4.492207 2.945357 18 O 4.835954 5.164191 4.524429 5.118359 3.472277 19 O 3.708152 4.537391 4.537386 5.410344 3.346523 20 H 2.154414 3.395445 3.838005 4.935188 2.179825 21 H 3.294707 3.838012 3.395448 4.313420 1.124018 22 H 3.801827 3.396905 2.172137 2.516021 2.205995 23 H 1.102238 2.172136 3.396905 4.310777 3.506940 11 12 13 14 15 11 H 0.000000 12 C 2.170222 0.000000 13 H 2.261164 1.126156 0.000000 14 H 4.493768 3.471593 3.810561 0.000000 15 C 4.571616 2.945350 3.967999 4.492219 0.000000 16 O 5.339447 3.472273 4.298363 5.118378 1.220492 17 C 3.968012 3.484940 4.571611 5.089205 2.279614 18 O 4.298378 4.337127 5.339442 6.109995 3.406633 19 O 4.389013 3.346518 4.389001 5.410352 1.409647 20 H 2.902364 1.124018 1.800447 4.313418 2.416057 21 H 1.800447 2.179825 2.902351 4.935196 3.325932 22 H 2.592620 3.506939 4.214610 4.310777 4.456044 23 H 4.214596 2.205994 2.592609 2.516019 2.953839 16 17 18 19 20 16 O 0.000000 17 C 3.406632 0.000000 18 O 4.437395 1.220492 0.000000 19 O 2.233872 1.409647 2.233872 0.000000 20 H 2.692803 3.325911 4.173808 2.758063 0.000000 21 H 4.173825 2.416086 2.692826 2.758086 2.291771 22 H 5.596697 2.953812 3.107293 4.104152 4.169623 23 H 3.107325 4.456061 5.596712 4.104176 2.489006 21 22 23 21 H 0.000000 22 H 2.489002 0.000000 23 H 4.169640 4.882985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371119 1.355622 0.134333 2 6 0 -0.292303 0.704994 -1.099813 3 1 0 0.066339 1.347132 -1.907729 4 6 0 -0.292302 -0.705007 -1.099803 5 1 0 0.066349 -1.347157 -1.907705 6 6 0 1.371130 -1.355622 0.134343 7 6 0 2.306655 -0.698423 -0.663690 8 6 0 2.306649 0.698425 -0.663696 9 1 0 2.914935 1.254606 -1.391358 10 6 0 0.966004 0.761035 1.438835 11 1 0 1.692713 1.130584 2.215725 12 6 0 0.965999 -0.761028 1.438837 13 1 0 1.692690 -1.130580 2.215741 14 1 0 2.914945 -1.254605 -1.391348 15 6 0 -1.425297 -1.139808 -0.238459 16 8 0 -1.886078 -2.218696 0.098113 17 6 0 -1.425294 1.139806 -0.238469 18 8 0 -1.886071 2.218699 0.098092 19 8 0 -2.077520 0.000003 0.273930 20 1 0 -0.044904 -1.145878 1.744421 21 1 0 -0.044890 1.145893 1.744437 22 1 0 1.212500 2.441491 0.031098 23 1 0 1.212525 -2.441494 0.031120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200939 0.8807144 0.6753318 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 424.7190922661 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= 12.523698 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389471 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276368 Diff=-0.887D+00 RMSDP= 0.238D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.411627 Diff=-0.135D+00 RMSDP= 0.304D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373633 Diff= 0.380D-01 RMSDP= 0.133D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.374045 Diff=-0.412D-03 RMSDP= 0.144D-03. It= 7 PL= 0.672D-04 DiagD=F ESCF= -1.374338 Diff=-0.294D-03 RMSDP= 0.286D-04. It= 8 PL= 0.461D-04 DiagD=F ESCF= -1.374224 Diff= 0.115D-03 RMSDP= 0.214D-04. It= 9 PL= 0.340D-04 DiagD=F ESCF= -1.374231 Diff=-0.720D-05 RMSDP= 0.419D-04. It= 10 PL= 0.119D-04 DiagD=F ESCF= -1.374249 Diff=-0.179D-04 RMSDP= 0.609D-05. 4-point extrapolation. It= 11 PL= 0.116D-04 DiagD=F ESCF= -1.374240 Diff= 0.906D-05 RMSDP= 0.461D-05. It= 12 PL= 0.114D-04 DiagD=F ESCF= -1.374239 Diff= 0.486D-06 RMSDP= 0.299D-05. It= 13 PL= 0.525D-05 DiagD=F ESCF= -1.374240 Diff=-0.108D-05 RMSDP= 0.227D-05. It= 14 PL= 0.387D-05 DiagD=F ESCF= -1.374241 Diff=-0.809D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 15 PL= 0.290D-05 DiagD=F ESCF= -1.374241 Diff=-0.465D-07 RMSDP= 0.533D-05. It= 16 PL= 0.128D-04 DiagD=F ESCF= -1.374241 Diff=-0.142D-07 RMSDP= 0.193D-05. It= 17 PL= 0.297D-05 DiagD=F ESCF= -1.374241 Diff= 0.297D-07 RMSDP= 0.146D-05. It= 18 PL= 0.236D-05 DiagD=F ESCF= -1.374241 Diff=-0.334D-07 RMSDP= 0.484D-05. It= 19 PL= 0.374D-06 DiagD=F ESCF= -1.374241 Diff=-0.206D-06 RMSDP= 0.613D-07. 4-point extrapolation. It= 20 PL= 0.188D-06 DiagD=F ESCF= -1.374241 Diff= 0.160D-06 RMSDP= 0.481D-07. Energy= -0.050503403760 NIter= 21. Dipole moment= 2.073411 -0.000004 -0.700473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155991 0.000008851 0.000077532 2 6 0.000124761 0.000110798 -0.000099208 3 1 0.000001282 0.000007092 0.000011247 4 6 0.000124791 -0.000110584 -0.000099923 5 1 0.000001879 -0.000007138 0.000010857 6 6 -0.000155974 -0.000009027 0.000078246 7 6 0.000039540 0.000091108 0.000053940 8 6 0.000039546 -0.000091235 0.000054050 9 1 0.000008768 -0.000000537 -0.000011290 10 6 0.000004295 -0.000000399 -0.000023288 11 1 -0.000002181 -0.000000614 -0.000001345 12 6 0.000004028 0.000000482 -0.000023058 13 1 -0.000002210 0.000000562 -0.000001358 14 1 0.000008643 0.000000552 -0.000011223 15 6 -0.000044628 -0.000014704 0.000003290 16 8 0.000006324 0.000006539 0.000000209 17 6 -0.000044295 0.000014612 0.000003015 18 8 0.000006156 -0.000006197 0.000000287 19 8 0.000001323 -0.000000064 -0.000005794 20 1 -0.000001121 0.000001437 0.000005491 21 1 -0.000000954 -0.000001393 0.000005096 22 1 0.000017826 0.000009342 -0.000013244 23 1 0.000018192 -0.000009482 -0.000013531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155991 RMS 0.000049597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084020 RMS 0.000018953 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 --- -0.03972 0.00139 0.00319 0.00358 0.00613 Eigenvalues --- 0.00614 0.00961 0.01078 0.01255 0.01265 Eigenvalues --- 0.01291 0.01536 0.01546 0.01848 0.02421 Eigenvalues --- 0.02457 0.03200 0.03377 0.03449 0.03552 Eigenvalues --- 0.03795 0.04144 0.04777 0.07149 0.07490 Eigenvalues --- 0.07850 0.08418 0.08676 0.09177 0.10003 Eigenvalues --- 0.10404 0.11143 0.11247 0.12382 0.13617 Eigenvalues --- 0.16205 0.17162 0.17254 0.22246 0.27356 Eigenvalues --- 0.27918 0.30207 0.30452 0.30862 0.30965 Eigenvalues --- 0.31688 0.33161 0.33520 0.34264 0.34983 Eigenvalues --- 0.36359 0.36565 0.37278 0.37806 0.39495 Eigenvalues --- 0.39659 0.42277 0.49523 0.56212 0.61553 Eigenvalues --- 0.67997 1.11178 1.113001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.36132 0.11457 -0.09755 -0.01753 0.18312 R6 R7 R8 R9 R10 1 -0.01110 -0.00877 -0.10886 0.12076 0.20088 R11 R12 R13 R14 R15 1 0.00031 0.21611 -0.05582 -0.00878 0.36141 R16 R17 R18 R19 R20 1 0.12089 0.20092 0.00031 0.21626 0.11457 R21 R22 R23 R24 R25 1 -0.05556 -0.09755 -0.01753 0.18320 -0.01110 R26 R27 R28 R29 R30 1 0.09859 0.00072 0.00072 0.00259 0.00274 R31 R32 R33 R34 R35 1 -0.00323 0.00259 -0.00323 -0.00238 0.00580 R36 R37 R38 R39 R40 1 0.00681 -0.05457 -0.00238 0.00580 0.00682 R41 R42 R43 A1 A2 1 -0.05398 0.00161 0.00085 0.03527 0.02104 A3 A4 A5 A6 A7 1 0.00907 0.05570 0.01520 0.01941 0.05572 A8 A9 A10 A11 A12 1 0.01941 0.01520 0.03526 0.02103 0.00907 A13 A14 A15 A16 A17 1 0.01354 0.02033 -0.03634 0.01353 0.02033 A18 A19 A20 A21 A22 1 -0.03633 -0.01559 0.01566 0.01450 -0.00762 A23 A24 A25 A26 A27 1 -0.00469 -0.00414 0.01564 -0.01558 0.01450 A28 A29 A30 A31 A32 1 -0.00762 -0.00413 -0.00469 0.00701 -0.01461 A33 A34 A35 A36 A37 1 0.00757 0.00702 -0.01461 0.00756 -0.00872 D1 D2 D3 D4 D5 1 -0.12043 -0.14052 0.06543 0.04534 0.10358 D6 D7 D8 D9 D10 1 0.11420 0.09689 -0.07632 -0.06570 -0.08301 D11 D12 D13 D14 D15 1 -0.00007 -0.18413 0.18395 -0.00011 0.17563 D16 D17 D18 D19 D20 1 0.15699 -0.00994 -0.02859 0.01008 0.02877 D21 D22 D23 D24 D25 1 -0.17553 -0.15684 0.12040 0.14047 -0.06540 D26 D27 D28 D29 D30 1 -0.04533 -0.11406 -0.10344 -0.09675 0.06578 D31 D32 D33 D34 D35 1 0.07640 0.08309 -0.00001 0.01432 -0.01433 D36 D37 D38 D39 D40 1 0.00000 -0.00009 -0.01505 -0.02745 0.01487 D41 D42 D43 D44 D45 1 -0.00008 -0.01249 0.02727 0.01232 -0.00009 D46 D47 D48 D49 1 -0.04684 -0.03210 0.04677 0.03207 RFO step: Lambda0=5.040777415D-07 Lambda=-2.22811289D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035624 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10267 0.00006 0.00000 -0.00114 -0.00114 4.10153 R2 4.57944 0.00003 0.00000 0.00050 0.00050 4.57994 R3 2.63478 -0.00008 0.00000 0.00023 0.00023 2.63500 R4 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R5 5.34679 0.00000 0.00000 -0.00166 -0.00166 5.34513 R6 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R7 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R8 2.66452 -0.00008 0.00000 0.00023 0.00023 2.66474 R9 4.97999 0.00001 0.00000 -0.00038 -0.00038 4.97961 R10 5.35537 0.00002 0.00000 0.00005 0.00005 5.35542 R11 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R12 4.83962 0.00002 0.00000 -0.00162 -0.00162 4.83801 R13 4.99525 0.00000 0.00000 0.00104 0.00104 4.99629 R14 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R15 4.10267 0.00006 0.00000 -0.00115 -0.00115 4.10153 R16 4.98000 0.00001 0.00000 -0.00039 -0.00039 4.97961 R17 5.35535 0.00002 0.00000 0.00007 0.00007 5.35542 R18 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R19 4.83965 0.00002 0.00000 -0.00164 -0.00164 4.83801 R20 4.57941 0.00003 0.00000 0.00052 0.00052 4.57993 R21 4.99524 0.00000 0.00000 0.00105 0.00105 4.99629 R22 2.63478 -0.00008 0.00000 0.00023 0.00023 2.63500 R23 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R24 5.34681 0.00000 0.00000 -0.00168 -0.00168 5.34513 R25 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R26 2.63966 0.00005 0.00000 -0.00018 -0.00018 2.63948 R27 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R28 2.07770 0.00000 0.00000 0.00000 0.00000 2.07771 R29 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R30 2.87628 -0.00001 0.00000 0.00001 0.00001 2.87629 R31 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R32 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R33 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R34 2.30639 0.00001 0.00000 0.00002 0.00002 2.30642 R35 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R36 4.56569 0.00000 0.00000 0.00027 0.00027 4.56595 R37 5.08866 0.00000 0.00000 -0.00013 -0.00013 5.08853 R38 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R39 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R40 4.56574 0.00000 0.00000 0.00021 0.00021 4.56595 R41 5.08870 -0.00001 0.00000 -0.00016 -0.00016 5.08854 R42 5.21198 0.00000 0.00000 -0.00027 -0.00027 5.21171 R43 5.21203 0.00000 0.00000 -0.00033 -0.00033 5.21170 A1 2.08924 0.00001 0.00000 -0.00018 -0.00018 2.08906 A2 2.10286 0.00000 0.00000 -0.00003 -0.00003 2.10282 A3 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A4 2.19906 0.00000 0.00000 -0.00024 -0.00024 2.19882 A5 2.10156 0.00000 0.00000 -0.00003 -0.00003 2.10152 A6 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A7 2.19906 0.00000 0.00000 -0.00024 -0.00025 2.19882 A8 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A9 2.10156 0.00000 0.00000 -0.00004 -0.00004 2.10152 A10 2.08924 0.00001 0.00000 -0.00018 -0.00018 2.08906 A11 2.10285 -0.00001 0.00000 -0.00003 -0.00003 2.10282 A12 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A13 2.06163 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A14 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A15 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A16 2.06163 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A17 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A18 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A19 1.87300 0.00000 0.00000 0.00002 0.00002 1.87302 A20 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A21 1.92408 0.00001 0.00000 0.00005 0.00005 1.92414 A22 1.90514 0.00001 0.00000 0.00000 0.00000 1.90515 A23 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A24 1.92026 0.00000 0.00000 0.00003 0.00003 1.92029 A25 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A26 1.87300 0.00000 0.00000 0.00002 0.00002 1.87302 A27 1.92408 0.00001 0.00000 0.00005 0.00005 1.92414 A28 1.90514 0.00001 0.00000 0.00000 0.00000 1.90515 A29 1.92026 0.00000 0.00000 0.00003 0.00003 1.92029 A30 1.85505 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 2.02623 0.00000 0.00000 -0.00004 -0.00004 2.02619 A37 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88346 D1 0.59898 0.00000 0.00000 0.00075 0.00075 0.59972 D2 -2.71155 -0.00002 0.00000 0.00050 0.00050 -2.71105 D3 -2.94936 0.00002 0.00000 0.00036 0.00036 -2.94900 D4 0.02330 0.00001 0.00000 0.00011 0.00011 0.02341 D5 1.53348 0.00000 0.00000 -0.00075 -0.00075 1.53272 D6 -0.57318 0.00000 0.00000 -0.00071 -0.00071 -0.57389 D7 -2.73658 0.00000 0.00000 -0.00071 -0.00071 -2.73729 D8 -1.21957 -0.00001 0.00000 -0.00036 -0.00036 -1.21993 D9 2.95696 -0.00002 0.00000 -0.00032 -0.00032 2.95664 D10 0.79356 -0.00001 0.00000 -0.00032 -0.00032 0.79324 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.63859 -0.00002 0.00000 0.00061 0.00061 -2.63798 D13 2.63861 0.00002 0.00000 -0.00063 -0.00063 2.63798 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -0.45662 0.00002 0.00000 -0.00065 -0.00065 -0.45727 D16 2.68223 0.00001 0.00000 -0.00062 -0.00062 2.68160 D17 -3.12896 0.00000 0.00000 0.00000 0.00000 -3.12896 D18 0.00988 -0.00001 0.00000 0.00003 0.00003 0.00991 D19 3.12895 0.00000 0.00000 0.00001 0.00001 3.12896 D20 -0.00989 0.00001 0.00000 -0.00002 -0.00002 -0.00991 D21 0.45660 -0.00002 0.00000 0.00066 0.00066 0.45727 D22 -2.68224 -0.00001 0.00000 0.00064 0.00064 -2.68160 D23 -0.59897 0.00000 0.00000 -0.00075 -0.00075 -0.59972 D24 2.71156 0.00002 0.00000 -0.00050 -0.00050 2.71105 D25 2.94936 -0.00002 0.00000 -0.00036 -0.00036 2.94900 D26 -0.02329 -0.00001 0.00000 -0.00011 -0.00011 -0.02341 D27 0.57316 0.00000 0.00000 0.00074 0.00074 0.57390 D28 -1.53350 0.00000 0.00000 0.00078 0.00078 -1.53272 D29 2.73656 0.00000 0.00000 0.00074 0.00074 2.73730 D30 -2.95698 0.00002 0.00000 0.00034 0.00034 -2.95664 D31 1.21954 0.00001 0.00000 0.00039 0.00039 1.21993 D32 -0.79359 0.00002 0.00000 0.00035 0.00035 -0.79324 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97333 0.00001 0.00000 0.00026 0.00026 -2.97306 D35 2.97333 -0.00001 0.00000 -0.00027 -0.00027 2.97306 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 2.08847 0.00000 0.00000 -0.00006 -0.00006 2.08841 D39 -2.16546 0.00000 0.00000 -0.00004 -0.00004 -2.16550 D40 -2.08843 0.00000 0.00000 0.00002 0.00002 -2.08841 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 2.02928 0.00000 0.00000 0.00000 0.00000 2.02928 D43 2.16549 0.00000 0.00000 0.00000 0.00000 2.16549 D44 -2.02924 0.00000 0.00000 -0.00004 -0.00004 -2.02928 D45 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D46 0.01607 -0.00001 0.00000 0.00003 0.00003 0.01611 D47 -3.12335 -0.00001 0.00000 0.00001 0.00001 -3.12334 D48 -0.01607 0.00001 0.00000 -0.00004 -0.00004 -0.01611 D49 3.12335 0.00001 0.00000 -0.00002 -0.00002 3.12334 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy= 1.406362D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.171 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.4233 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3943 -DE/DX = -0.0001 ! ! R4 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R5 R(1,17) 2.8294 -DE/DX = 0.0 ! ! R6 R(1,22) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R8 R(2,4) 1.41 -DE/DX = -0.0001 ! ! R9 R(2,8) 2.6353 -DE/DX = 0.0 ! ! R10 R(2,10) 2.8339 -DE/DX = 0.0 ! ! R11 R(2,17) 1.4882 -DE/DX = 0.0 ! ! R12 R(2,22) 2.561 -DE/DX = 0.0 ! ! R13 R(3,8) 2.6434 -DE/DX = 0.0 ! ! R14 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R15 R(4,6) 2.171 -DE/DX = 0.0001 ! ! R16 R(4,7) 2.6353 -DE/DX = 0.0 ! ! R17 R(4,12) 2.8339 -DE/DX = 0.0 ! ! R18 R(4,15) 1.4882 -DE/DX = 0.0 ! ! R19 R(4,23) 2.561 -DE/DX = 0.0 ! ! R20 R(5,6) 2.4233 -DE/DX = 0.0 ! ! R21 R(5,7) 2.6434 -DE/DX = 0.0 ! ! R22 R(6,7) 1.3943 -DE/DX = -0.0001 ! ! R23 R(6,12) 1.4898 -DE/DX = 0.0 ! ! R24 R(6,15) 2.8294 -DE/DX = 0.0 ! ! R25 R(6,23) 1.1022 -DE/DX = 0.0 ! ! R26 R(7,8) 1.3968 -DE/DX = 0.0001 ! ! R27 R(7,14) 1.0995 -DE/DX = 0.0 ! ! R28 R(8,9) 1.0995 -DE/DX = 0.0 ! ! R29 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R30 R(10,12) 1.5221 -DE/DX = 0.0 ! ! R31 R(10,21) 1.124 -DE/DX = 0.0 ! ! R32 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R33 R(12,20) 1.124 -DE/DX = 0.0 ! ! R34 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R35 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R36 R(15,20) 2.4161 -DE/DX = 0.0 ! ! R37 R(16,20) 2.6928 -DE/DX = 0.0 ! ! R38 R(17,18) 1.2205 -DE/DX = 0.0 ! ! R39 R(17,19) 1.4096 -DE/DX = 0.0 ! ! R40 R(17,21) 2.4161 -DE/DX = 0.0 ! ! R41 R(18,21) 2.6928 -DE/DX = 0.0 ! ! R42 R(19,20) 2.7581 -DE/DX = 0.0 ! ! R43 R(19,21) 2.7581 -DE/DX = 0.0 ! ! A1 A(8,1,10) 119.7045 -DE/DX = 0.0 ! ! A2 A(8,1,22) 120.4848 -DE/DX = 0.0 ! ! A3 A(10,1,22) 115.8533 -DE/DX = 0.0 ! ! A4 A(3,2,4) 125.9968 -DE/DX = 0.0 ! ! A5 A(3,2,17) 120.4103 -DE/DX = 0.0 ! ! A6 A(4,2,17) 106.9883 -DE/DX = 0.0 ! ! A7 A(2,4,5) 125.9969 -DE/DX = 0.0 ! ! A8 A(2,4,15) 106.9882 -DE/DX = 0.0 ! ! A9 A(5,4,15) 120.4105 -DE/DX = 0.0 ! ! A10 A(7,6,12) 119.7047 -DE/DX = 0.0 ! ! A11 A(7,6,23) 120.4847 -DE/DX = 0.0 ! ! A12 A(12,6,23) 115.8532 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.1225 -DE/DX = 0.0 ! ! A14 A(6,7,14) 120.7697 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.3886 -DE/DX = 0.0 ! ! A16 A(1,8,7) 118.1225 -DE/DX = 0.0 ! ! A17 A(1,8,9) 120.7697 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.3886 -DE/DX = 0.0 ! ! A19 A(1,10,11) 107.315 -DE/DX = 0.0 ! ! A20 A(1,10,12) 113.5231 -DE/DX = 0.0 ! ! A21 A(1,10,21) 110.2419 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1566 -DE/DX = 0.0 ! ! A23 A(11,10,21) 106.2863 -DE/DX = 0.0 ! ! A24 A(12,10,21) 110.0226 -DE/DX = 0.0 ! ! A25 A(6,12,10) 113.5231 -DE/DX = 0.0 ! ! A26 A(6,12,13) 107.3151 -DE/DX = 0.0 ! ! A27 A(6,12,20) 110.2418 -DE/DX = 0.0 ! ! A28 A(10,12,13) 109.1566 -DE/DX = 0.0 ! ! A29 A(10,12,20) 110.0226 -DE/DX = 0.0 ! ! A30 A(13,12,20) 106.2863 -DE/DX = 0.0 ! ! A31 A(4,15,16) 134.8553 -DE/DX = 0.0 ! ! A32 A(4,15,19) 109.0504 -DE/DX = 0.0 ! ! A33 A(16,15,19) 116.0941 -DE/DX = 0.0 ! ! A34 A(2,17,18) 134.8553 -DE/DX = 0.0 ! ! A35 A(2,17,19) 109.0504 -DE/DX = 0.0 ! ! A36 A(18,17,19) 116.0941 -DE/DX = 0.0 ! ! A37 A(15,19,17) 107.9141 -DE/DX = 0.0 ! ! D1 D(10,1,8,7) 34.3188 -DE/DX = 0.0 ! ! D2 D(10,1,8,9) -155.3604 -DE/DX = 0.0 ! ! D3 D(22,1,8,7) -168.9857 -DE/DX = 0.0 ! ! D4 D(22,1,8,9) 1.3352 -DE/DX = 0.0 ! ! D5 D(8,1,10,11) 87.8618 -DE/DX = 0.0 ! ! D6 D(8,1,10,12) -32.841 -DE/DX = 0.0 ! ! D7 D(8,1,10,21) -156.7946 -DE/DX = 0.0 ! ! D8 D(22,1,10,11) -69.876 -DE/DX = 0.0 ! ! D9 D(22,1,10,12) 169.4212 -DE/DX = 0.0 ! ! D10 D(22,1,10,21) 45.4676 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 0.0007 -DE/DX = 0.0 ! ! D12 D(3,2,4,15) -151.1803 -DE/DX = 0.0 ! ! D13 D(17,2,4,5) 151.1813 -DE/DX = 0.0 ! ! D14 D(17,2,4,15) 0.0003 -DE/DX = 0.0 ! ! D15 D(3,2,17,18) -26.1621 -DE/DX = 0.0 ! ! D16 D(3,2,17,19) 153.6802 -DE/DX = 0.0 ! ! D17 D(4,2,17,18) -179.2761 -DE/DX = 0.0 ! ! D18 D(4,2,17,19) 0.5663 -DE/DX = 0.0 ! ! D19 D(2,4,15,16) 179.2757 -DE/DX = 0.0 ! ! D20 D(2,4,15,19) -0.5667 -DE/DX = 0.0 ! ! D21 D(5,4,15,16) 26.1615 -DE/DX = 0.0 ! ! D22 D(5,4,15,19) -153.681 -DE/DX = 0.0 ! ! D23 D(12,6,7,8) -34.3184 -DE/DX = 0.0 ! ! D24 D(12,6,7,14) 155.3609 -DE/DX = 0.0 ! ! D25 D(23,6,7,8) 168.986 -DE/DX = 0.0 ! ! D26 D(23,6,7,14) -1.3347 -DE/DX = 0.0 ! ! D27 D(7,6,12,10) 32.8396 -DE/DX = 0.0 ! ! D28 D(7,6,12,13) -87.8633 -DE/DX = 0.0 ! ! D29 D(7,6,12,20) 156.7931 -DE/DX = 0.0 ! ! D30 D(23,6,12,10) -169.4226 -DE/DX = 0.0 ! ! D31 D(23,6,12,13) 69.8745 -DE/DX = 0.0 ! ! D32 D(23,6,12,20) -45.4691 -DE/DX = 0.0 ! ! D33 D(6,7,8,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -170.3591 -DE/DX = 0.0 ! ! D35 D(14,7,8,1) 170.3591 -DE/DX = 0.0 ! ! D36 D(14,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,10,12,6) 0.0009 -DE/DX = 0.0 ! ! D38 D(1,10,12,13) 119.6604 -DE/DX = 0.0 ! ! D39 D(1,10,12,20) -124.0716 -DE/DX = 0.0 ! ! D40 D(11,10,12,6) -119.6584 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.0011 -DE/DX = 0.0 ! ! D42 D(11,10,12,20) 116.269 -DE/DX = 0.0 ! ! D43 D(21,10,12,6) 124.0736 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) -116.2669 -DE/DX = 0.0 ! ! D45 D(21,10,12,20) 0.001 -DE/DX = 0.0 ! ! D46 D(4,15,19,17) 0.9209 -DE/DX = 0.0 ! ! D47 D(16,15,19,17) -178.9548 -DE/DX = 0.0 ! ! D48 D(2,17,19,15) -0.9207 -DE/DX = 0.0 ! ! D49 D(18,17,19,15) 178.9548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369464 -1.355660 0.134409 2 6 0 0.293952 -0.705014 -1.099737 3 1 0 -0.064683 -1.347156 -1.907654 4 6 0 0.293936 0.704987 -1.099727 5 1 0 -0.064722 1.347133 -1.907630 6 6 0 -1.369503 1.355585 0.134419 7 6 0 -2.305020 0.698376 -0.663614 8 6 0 -2.305000 -0.698472 -0.663620 9 1 0 -2.913281 -1.254659 -1.391283 10 6 0 -0.964355 -0.761069 1.438911 11 1 0 -1.691059 -1.130625 2.215800 12 6 0 -0.964365 0.760995 1.438913 13 1 0 -1.691060 1.130539 2.215816 14 1 0 -2.913317 1.254552 -1.391272 15 6 0 1.426926 1.139799 -0.238383 16 8 0 1.887697 2.218692 0.098189 17 6 0 1.426947 -1.139815 -0.238394 18 8 0 1.887736 -2.218703 0.098168 19 8 0 2.079162 -0.000005 0.274006 20 1 0 0.046534 1.145855 1.744497 21 1 0 0.046544 -1.145916 1.744513 22 1 0 -1.210833 -2.441527 0.031174 23 1 0 -1.210909 2.441458 0.031195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171038 0.000000 3 H 2.423333 1.092563 0.000000 4 C 2.921687 1.410001 2.234422 0.000000 5 H 3.630063 2.234422 2.694288 1.092562 0.000000 6 C 2.711245 2.921693 3.630072 2.171042 2.423321 7 C 2.393986 2.985693 3.278863 2.635301 2.643369 8 C 1.394265 2.635297 2.643375 2.985692 3.278857 9 H 2.172856 3.267024 2.896498 3.769809 3.892329 10 C 1.489758 2.833939 3.514598 3.190188 4.056253 11 H 2.118078 3.887699 4.437889 4.278130 5.078083 12 C 2.519139 3.190186 4.056258 2.833929 3.514578 13 H 3.258354 4.278133 5.078098 3.887690 4.437871 14 H 3.394759 3.769809 3.892332 3.267031 2.896496 15 C 3.766442 2.330000 3.346088 1.488167 2.248196 16 O 4.835948 3.538801 4.533262 2.503274 2.931699 17 C 2.829397 1.488168 2.248195 2.330000 3.346092 18 O 3.369793 2.503274 2.931698 3.538801 4.533266 19 O 3.708141 2.360336 3.342234 2.360336 3.342237 20 H 3.294694 3.402440 4.423310 2.888803 3.659360 21 H 2.154415 2.888834 3.659397 3.402462 4.423326 22 H 1.102238 2.561018 2.504068 3.666581 4.407547 23 H 3.801828 3.666593 4.407558 2.561031 2.504064 6 7 8 9 10 6 C 0.000000 7 C 1.394264 0.000000 8 C 2.393986 1.396848 0.000000 9 H 3.394759 2.171135 1.099473 0.000000 10 C 2.519140 2.889286 2.494371 3.471590 0.000000 11 H 3.258341 3.466009 2.975692 3.810546 1.126157 12 C 1.489758 2.494373 2.889289 3.983860 1.522063 13 H 2.118079 2.975707 3.466029 4.493791 2.170222 14 H 2.172856 1.099473 2.171135 2.509211 3.983857 15 C 2.829410 3.781944 4.181787 5.089205 3.484944 16 O 3.369809 4.524443 5.164194 6.109998 4.337131 17 C 3.766449 4.181787 3.781935 4.492207 2.945357 18 O 4.835954 5.164191 4.524429 5.118359 3.472277 19 O 3.708152 4.537391 4.537386 5.410344 3.346523 20 H 2.154414 3.395445 3.838005 4.935188 2.179825 21 H 3.294707 3.838012 3.395448 4.313420 1.124018 22 H 3.801827 3.396905 2.172137 2.516021 2.205995 23 H 1.102238 2.172136 3.396905 4.310777 3.506940 11 12 13 14 15 11 H 0.000000 12 C 2.170222 0.000000 13 H 2.261164 1.126156 0.000000 14 H 4.493768 3.471593 3.810561 0.000000 15 C 4.571616 2.945350 3.967999 4.492219 0.000000 16 O 5.339447 3.472273 4.298363 5.118378 1.220492 17 C 3.968012 3.484940 4.571611 5.089205 2.279614 18 O 4.298378 4.337127 5.339442 6.109995 3.406633 19 O 4.389013 3.346518 4.389001 5.410352 1.409647 20 H 2.902364 1.124018 1.800447 4.313418 2.416057 21 H 1.800447 2.179825 2.902351 4.935196 3.325932 22 H 2.592620 3.506939 4.214610 4.310777 4.456044 23 H 4.214596 2.205994 2.592609 2.516019 2.953839 16 17 18 19 20 16 O 0.000000 17 C 3.406632 0.000000 18 O 4.437395 1.220492 0.000000 19 O 2.233872 1.409647 2.233872 0.000000 20 H 2.692803 3.325911 4.173808 2.758063 0.000000 21 H 4.173825 2.416086 2.692826 2.758086 2.291771 22 H 5.596697 2.953812 3.107293 4.104152 4.169623 23 H 3.107325 4.456061 5.596712 4.104176 2.489006 21 22 23 21 H 0.000000 22 H 2.489002 0.000000 23 H 4.169640 4.882985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371119 1.355622 0.134333 2 6 0 -0.292303 0.704994 -1.099813 3 1 0 0.066339 1.347132 -1.907729 4 6 0 -0.292302 -0.705007 -1.099803 5 1 0 0.066349 -1.347157 -1.907705 6 6 0 1.371130 -1.355622 0.134343 7 6 0 2.306655 -0.698423 -0.663690 8 6 0 2.306649 0.698425 -0.663696 9 1 0 2.914935 1.254606 -1.391358 10 6 0 0.966004 0.761035 1.438835 11 1 0 1.692713 1.130584 2.215725 12 6 0 0.965999 -0.761028 1.438837 13 1 0 1.692690 -1.130580 2.215741 14 1 0 2.914945 -1.254605 -1.391348 15 6 0 -1.425297 -1.139808 -0.238459 16 8 0 -1.886078 -2.218696 0.098113 17 6 0 -1.425294 1.139806 -0.238469 18 8 0 -1.886071 2.218699 0.098092 19 8 0 -2.077520 0.000003 0.273930 20 1 0 -0.044904 -1.145878 1.744421 21 1 0 -0.044890 1.145893 1.744437 22 1 0 1.212500 2.441491 0.031098 23 1 0 1.212525 -2.441494 0.031120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200939 0.8807144 0.6753318 ********************************************************************** 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 -0.86945 Alpha occ. eigenvalues -- -0.83219 -0.81028 -0.67969 -0.66429 -0.65440 Alpha occ. eigenvalues -- -0.64679 -0.63207 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55536 -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 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09312 0.10604 0.11567 0.11892 Alpha virt. eigenvalues -- 0.12349 0.12756 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 4.080899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205102 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205104 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148941 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859947 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677330 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263147 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677330 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264580 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892519 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892519 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861895 Mulliken atomic charges: 1 1 C -0.080899 2 C -0.205102 3 H 0.170674 4 C -0.205104 5 H 0.170674 6 C -0.080899 7 C -0.148941 8 C -0.148940 9 H 0.140053 10 C -0.151500 11 H 0.102896 12 C -0.151500 13 H 0.102896 14 H 0.140053 15 C 0.322670 16 O -0.263147 17 C 0.322670 18 O -0.263147 19 O -0.264580 20 H 0.107481 21 H 0.107481 22 H 0.138106 23 H 0.138105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057206 2 C -0.034428 3 H 0.000000 4 C -0.034430 5 H 0.000000 6 C 0.057206 7 C -0.008889 8 C -0.008887 9 H 0.000000 10 C 0.058878 11 H 0.000000 12 C 0.058878 13 H 0.000000 14 H 0.000000 15 C 0.322670 16 O -0.263147 17 C 0.322670 18 O -0.263147 19 O -0.264580 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcfc ,ts,modredundant,noeigen) freq am1 geom=connectivity||TSEXO_PRDTOPTfin ally||0,1|C,-1.3694638064,-1.3556600067,0.1344086429|C,0.2939515894,-0 .7050144994,-1.099737283|H,-0.0646830635,-1.3471557609,-1.9076536227|C ,0.2939360921,0.704986793,-1.099727167|H,-0.0647216508,1.347132549,-1. 9076295246|C,-1.3695026124,1.3555846288,0.1344187331|C,-2.305020395,0. 6983759032,-0.6636140262|C,-2.3049999752,-0.6984720196,-0.6636204538|H ,-2.9132805335,-1.2546594278,-1.3912826479|C,-0.9643547856,-0.76106864 36,1.4389110353|H,-1.6910594448,-1.1306247544,2.2158003986|C,-0.964364 9656,0.7609945476,1.4389127437|H,-1.6910602062,1.1305391364,2.21581633 |H,-2.9133167932,1.2545517455,-1.3912718369|C,1.4269263132,1.139798887 6,-0.2383828977|O,1.8876966596,2.2186917318,0.0981890715|C,1.426947386 5,-1.1398146847,-0.238393759|O,1.8877358766,-2.2187030934,0.0981680987 |O,2.0791618173,-0.0000045101,0.2740058868|H,0.0465338742,1.1458548634 ,1.7444969551|H,0.0465435646,-1.145916179,1.7445125316|H,-1.2108330369 ,-2.4415268557,0.0311735593|H,-1.2109092445,2.4414581488,0.0311954422| |Version=IA32W-G03RevE.01|State=1-A|HF=-0.0505034|RMSD=0.000e+000|RMSF =4.960e-005|Thermal=0.|Dipole=-2.0734109,-0.0000177,-0.7004725|PG=C01 [X(C10H10O3)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 14:14:58 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; -------------------- TSEXO_PRDTOPTfinally -------------------- Redundant internal coordinates taken from checkpoint file: TSEXO_PRDTOPTfinally.chk Charge = 0 Multiplicity = 1 C,0,-1.3694638064,-1.3556600067,0.1344086429 C,0,0.2939515894,-0.7050144994,-1.099737283 H,0,-0.0646830635,-1.3471557609,-1.9076536227 C,0,0.2939360921,0.704986793,-1.099727167 H,0,-0.0647216508,1.347132549,-1.9076295246 C,0,-1.3695026124,1.3555846288,0.1344187331 C,0,-2.305020395,0.6983759032,-0.6636140262 C,0,-2.3049999752,-0.6984720196,-0.6636204538 H,0,-2.9132805335,-1.2546594278,-1.3912826479 C,0,-0.9643547856,-0.7610686436,1.4389110353 H,0,-1.6910594448,-1.1306247544,2.2158003986 C,0,-0.9643649656,0.7609945476,1.4389127437 H,0,-1.6910602062,1.1305391364,2.21581633 H,0,-2.9133167932,1.2545517455,-1.3912718369 C,0,1.4269263132,1.1397988876,-0.2383828977 O,0,1.8876966596,2.2186917318,0.0981890715 C,0,1.4269473865,-1.1398146847,-0.238393759 O,0,1.8877358766,-2.2187030934,0.0981680987 O,0,2.0791618173,-0.0000045101,0.2740058868 H,0,0.0465338742,1.1458548634,1.7444969551 H,0,0.0465435646,-1.145916179,1.7445125316 H,0,-1.2108330369,-2.4415268557,0.0311735593 H,0,-1.2109092445,2.4414581488,0.0311954422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.171 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4233 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3943 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.8294 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.41 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.6353 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.8339 calculate D2E/DX2 analytically ! ! R11 R(2,17) 1.4882 calculate D2E/DX2 analytically ! ! R12 R(2,22) 2.561 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.6434 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(4,6) 2.171 calculate D2E/DX2 analytically ! ! R16 R(4,7) 2.6353 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.8339 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.4882 calculate D2E/DX2 analytically ! ! R19 R(4,23) 2.561 calculate D2E/DX2 analytically ! ! R20 R(5,6) 2.4233 calculate D2E/DX2 analytically ! ! R21 R(5,7) 2.6434 calculate D2E/DX2 analytically ! ! R22 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.4898 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.8294 calculate D2E/DX2 analytically ! ! R25 R(6,23) 1.1022 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.3968 calculate D2E/DX2 analytically ! ! R27 R(7,14) 1.0995 calculate D2E/DX2 analytically ! ! R28 R(8,9) 1.0995 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.1262 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.5221 calculate D2E/DX2 analytically ! ! R31 R(10,21) 1.124 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R33 R(12,20) 1.124 calculate D2E/DX2 analytically ! ! R34 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R35 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R36 R(15,20) 2.4161 calculate D2E/DX2 analytically ! ! R37 R(16,20) 2.6928 calculate D2E/DX2 analytically ! ! R38 R(17,18) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(17,19) 1.4096 calculate D2E/DX2 analytically ! ! R40 R(17,21) 2.4161 calculate D2E/DX2 analytically ! ! R41 R(18,21) 2.6928 calculate D2E/DX2 analytically ! ! R42 R(19,20) 2.7581 calculate D2E/DX2 analytically ! ! R43 R(19,21) 2.7581 calculate D2E/DX2 analytically ! ! A1 A(8,1,10) 119.7045 calculate D2E/DX2 analytically ! ! A2 A(8,1,22) 120.4848 calculate D2E/DX2 analytically ! ! A3 A(10,1,22) 115.8533 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 125.9968 calculate D2E/DX2 analytically ! ! A5 A(3,2,17) 120.4103 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 106.9883 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 125.9969 calculate D2E/DX2 analytically ! ! A8 A(2,4,15) 106.9882 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 120.4105 calculate D2E/DX2 analytically ! ! A10 A(7,6,12) 119.7047 calculate D2E/DX2 analytically ! ! A11 A(7,6,23) 120.4847 calculate D2E/DX2 analytically ! ! A12 A(12,6,23) 115.8532 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 118.1225 calculate D2E/DX2 analytically ! ! A14 A(6,7,14) 120.7697 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 120.3886 calculate D2E/DX2 analytically ! ! A16 A(1,8,7) 118.1225 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 120.7697 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.3886 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 107.315 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 113.5231 calculate D2E/DX2 analytically ! ! A21 A(1,10,21) 110.2419 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 109.1566 calculate D2E/DX2 analytically ! ! A23 A(11,10,21) 106.2863 calculate D2E/DX2 analytically ! ! A24 A(12,10,21) 110.0226 calculate D2E/DX2 analytically ! ! A25 A(6,12,10) 113.5231 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 107.3151 calculate D2E/DX2 analytically ! ! A27 A(6,12,20) 110.2418 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 109.1566 calculate D2E/DX2 analytically ! ! A29 A(10,12,20) 110.0226 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 106.2863 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 134.8553 calculate D2E/DX2 analytically ! ! A32 A(4,15,19) 109.0504 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 116.0941 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 134.8553 calculate D2E/DX2 analytically ! ! A35 A(2,17,19) 109.0504 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 116.0941 calculate D2E/DX2 analytically ! ! A37 A(15,19,17) 107.9141 calculate D2E/DX2 analytically ! ! D1 D(10,1,8,7) 34.3188 calculate D2E/DX2 analytically ! ! D2 D(10,1,8,9) -155.3604 calculate D2E/DX2 analytically ! ! D3 D(22,1,8,7) -168.9857 calculate D2E/DX2 analytically ! ! D4 D(22,1,8,9) 1.3352 calculate D2E/DX2 analytically ! ! D5 D(8,1,10,11) 87.8618 calculate D2E/DX2 analytically ! ! D6 D(8,1,10,12) -32.841 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,21) -156.7946 calculate D2E/DX2 analytically ! ! D8 D(22,1,10,11) -69.876 calculate D2E/DX2 analytically ! ! D9 D(22,1,10,12) 169.4212 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,21) 45.4676 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) 0.0007 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,15) -151.1803 calculate D2E/DX2 analytically ! ! D13 D(17,2,4,5) 151.1813 calculate D2E/DX2 analytically ! ! D14 D(17,2,4,15) 0.0003 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,18) -26.1621 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,19) 153.6802 calculate D2E/DX2 analytically ! ! D17 D(4,2,17,18) -179.2761 calculate D2E/DX2 analytically ! ! D18 D(4,2,17,19) 0.5663 calculate D2E/DX2 analytically ! ! D19 D(2,4,15,16) 179.2757 calculate D2E/DX2 analytically ! ! D20 D(2,4,15,19) -0.5667 calculate D2E/DX2 analytically ! ! D21 D(5,4,15,16) 26.1615 calculate D2E/DX2 analytically ! ! D22 D(5,4,15,19) -153.681 calculate D2E/DX2 analytically ! ! D23 D(12,6,7,8) -34.3184 calculate D2E/DX2 analytically ! ! D24 D(12,6,7,14) 155.3609 calculate D2E/DX2 analytically ! ! D25 D(23,6,7,8) 168.986 calculate D2E/DX2 analytically ! ! D26 D(23,6,7,14) -1.3347 calculate D2E/DX2 analytically ! ! D27 D(7,6,12,10) 32.8396 calculate D2E/DX2 analytically ! ! D28 D(7,6,12,13) -87.8633 calculate D2E/DX2 analytically ! ! D29 D(7,6,12,20) 156.7931 calculate D2E/DX2 analytically ! ! D30 D(23,6,12,10) -169.4226 calculate D2E/DX2 analytically ! ! D31 D(23,6,12,13) 69.8745 calculate D2E/DX2 analytically ! ! D32 D(23,6,12,20) -45.4691 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -170.3591 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,1) 170.3591 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,10,12,6) 0.0009 calculate D2E/DX2 analytically ! ! D38 D(1,10,12,13) 119.6604 calculate D2E/DX2 analytically ! ! D39 D(1,10,12,20) -124.0716 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,6) -119.6584 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) 0.0011 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,20) 116.269 calculate D2E/DX2 analytically ! ! D43 D(21,10,12,6) 124.0736 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) -116.2669 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,20) 0.001 calculate D2E/DX2 analytically ! ! D46 D(4,15,19,17) 0.9209 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,17) -178.9548 calculate D2E/DX2 analytically ! ! D48 D(2,17,19,15) -0.9207 calculate D2E/DX2 analytically ! ! D49 D(18,17,19,15) 178.9548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369464 -1.355660 0.134409 2 6 0 0.293952 -0.705014 -1.099737 3 1 0 -0.064683 -1.347156 -1.907654 4 6 0 0.293936 0.704987 -1.099727 5 1 0 -0.064722 1.347133 -1.907630 6 6 0 -1.369503 1.355585 0.134419 7 6 0 -2.305020 0.698376 -0.663614 8 6 0 -2.305000 -0.698472 -0.663620 9 1 0 -2.913281 -1.254659 -1.391283 10 6 0 -0.964355 -0.761069 1.438911 11 1 0 -1.691059 -1.130625 2.215800 12 6 0 -0.964365 0.760995 1.438913 13 1 0 -1.691060 1.130539 2.215816 14 1 0 -2.913317 1.254552 -1.391272 15 6 0 1.426926 1.139799 -0.238383 16 8 0 1.887697 2.218692 0.098189 17 6 0 1.426947 -1.139815 -0.238394 18 8 0 1.887736 -2.218703 0.098168 19 8 0 2.079162 -0.000005 0.274006 20 1 0 0.046534 1.145855 1.744497 21 1 0 0.046544 -1.145916 1.744513 22 1 0 -1.210833 -2.441527 0.031174 23 1 0 -1.210909 2.441458 0.031195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171038 0.000000 3 H 2.423333 1.092563 0.000000 4 C 2.921687 1.410001 2.234422 0.000000 5 H 3.630063 2.234422 2.694288 1.092562 0.000000 6 C 2.711245 2.921693 3.630072 2.171042 2.423321 7 C 2.393986 2.985693 3.278863 2.635301 2.643369 8 C 1.394265 2.635297 2.643375 2.985692 3.278857 9 H 2.172856 3.267024 2.896498 3.769809 3.892329 10 C 1.489758 2.833939 3.514598 3.190188 4.056253 11 H 2.118078 3.887699 4.437889 4.278130 5.078083 12 C 2.519139 3.190186 4.056258 2.833929 3.514578 13 H 3.258354 4.278133 5.078098 3.887690 4.437871 14 H 3.394759 3.769809 3.892332 3.267031 2.896496 15 C 3.766442 2.330000 3.346088 1.488167 2.248196 16 O 4.835948 3.538801 4.533262 2.503274 2.931699 17 C 2.829397 1.488168 2.248195 2.330000 3.346092 18 O 3.369793 2.503274 2.931698 3.538801 4.533266 19 O 3.708141 2.360336 3.342234 2.360336 3.342237 20 H 3.294694 3.402440 4.423310 2.888803 3.659360 21 H 2.154415 2.888834 3.659397 3.402462 4.423326 22 H 1.102238 2.561018 2.504068 3.666581 4.407547 23 H 3.801828 3.666593 4.407558 2.561031 2.504064 6 7 8 9 10 6 C 0.000000 7 C 1.394264 0.000000 8 C 2.393986 1.396848 0.000000 9 H 3.394759 2.171135 1.099473 0.000000 10 C 2.519140 2.889286 2.494371 3.471590 0.000000 11 H 3.258341 3.466009 2.975692 3.810546 1.126157 12 C 1.489758 2.494373 2.889289 3.983860 1.522063 13 H 2.118079 2.975707 3.466029 4.493791 2.170222 14 H 2.172856 1.099473 2.171135 2.509211 3.983857 15 C 2.829410 3.781944 4.181787 5.089205 3.484944 16 O 3.369809 4.524443 5.164194 6.109998 4.337131 17 C 3.766449 4.181787 3.781935 4.492207 2.945357 18 O 4.835954 5.164191 4.524429 5.118359 3.472277 19 O 3.708152 4.537391 4.537386 5.410344 3.346523 20 H 2.154414 3.395445 3.838005 4.935188 2.179825 21 H 3.294707 3.838012 3.395448 4.313420 1.124018 22 H 3.801827 3.396905 2.172137 2.516021 2.205995 23 H 1.102238 2.172136 3.396905 4.310777 3.506940 11 12 13 14 15 11 H 0.000000 12 C 2.170222 0.000000 13 H 2.261164 1.126156 0.000000 14 H 4.493768 3.471593 3.810561 0.000000 15 C 4.571616 2.945350 3.967999 4.492219 0.000000 16 O 5.339447 3.472273 4.298363 5.118378 1.220492 17 C 3.968012 3.484940 4.571611 5.089205 2.279614 18 O 4.298378 4.337127 5.339442 6.109995 3.406633 19 O 4.389013 3.346518 4.389001 5.410352 1.409647 20 H 2.902364 1.124018 1.800447 4.313418 2.416057 21 H 1.800447 2.179825 2.902351 4.935196 3.325932 22 H 2.592620 3.506939 4.214610 4.310777 4.456044 23 H 4.214596 2.205994 2.592609 2.516019 2.953839 16 17 18 19 20 16 O 0.000000 17 C 3.406632 0.000000 18 O 4.437395 1.220492 0.000000 19 O 2.233872 1.409647 2.233872 0.000000 20 H 2.692803 3.325911 4.173808 2.758063 0.000000 21 H 4.173825 2.416086 2.692826 2.758086 2.291771 22 H 5.596697 2.953812 3.107293 4.104152 4.169623 23 H 3.107325 4.456061 5.596712 4.104176 2.489006 21 22 23 21 H 0.000000 22 H 2.489002 0.000000 23 H 4.169640 4.882985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371119 1.355622 0.134333 2 6 0 -0.292303 0.704994 -1.099813 3 1 0 0.066339 1.347132 -1.907729 4 6 0 -0.292302 -0.705007 -1.099803 5 1 0 0.066349 -1.347157 -1.907705 6 6 0 1.371130 -1.355622 0.134343 7 6 0 2.306655 -0.698423 -0.663690 8 6 0 2.306649 0.698425 -0.663696 9 1 0 2.914935 1.254606 -1.391358 10 6 0 0.966004 0.761035 1.438835 11 1 0 1.692713 1.130584 2.215725 12 6 0 0.965999 -0.761028 1.438837 13 1 0 1.692690 -1.130580 2.215741 14 1 0 2.914945 -1.254605 -1.391348 15 6 0 -1.425297 -1.139808 -0.238459 16 8 0 -1.886078 -2.218696 0.098113 17 6 0 -1.425294 1.139806 -0.238469 18 8 0 -1.886071 2.218699 0.098092 19 8 0 -2.077520 0.000003 0.273930 20 1 0 -0.044904 -1.145878 1.744421 21 1 0 -0.044890 1.145893 1.744437 22 1 0 1.212500 2.441491 0.031098 23 1 0 1.212525 -2.441494 0.031120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200939 0.8807144 0.6753318 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 424.7190922661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: TSEXO_PRDTOPTfinally.chk 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, 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= 0.102D+01 DiagD=T ESCF= 12.517984 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390524 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276891 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411779 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373759 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374117 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374329 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.374236 Diff= 0.925D-04 RMSDP= 0.113D-04. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.374238 Diff=-0.202D-05 RMSDP= 0.170D-04. It= 10 PL= 0.804D-05 DiagD=F ESCF= -1.374241 Diff=-0.324D-05 RMSDP= 0.425D-05. It= 11 PL= 0.735D-05 DiagD=F ESCF= -1.374240 Diff= 0.104D-05 RMSDP= 0.322D-05. 3-point extrapolation. It= 12 PL= 0.538D-05 DiagD=F ESCF= -1.374240 Diff=-0.163D-06 RMSDP= 0.920D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374241 Diff=-0.580D-07 RMSDP= 0.365D-05. It= 14 PL= 0.557D-05 DiagD=F ESCF= -1.374240 Diff= 0.119D-06 RMSDP= 0.277D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.374241 Diff=-0.120D-06 RMSDP= 0.919D-05. It= 16 PL= 0.690D-06 DiagD=F ESCF= -1.374241 Diff=-0.742D-06 RMSDP= 0.130D-06. It= 17 PL= 0.379D-06 DiagD=F ESCF= -1.374241 Diff= 0.579D-06 RMSDP= 0.967D-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= 53 J= 49 Difference= 1.6234137150D-04 Max difference between analytic and numerical forces: I= 47 Difference= 1.1598921260D-04 Energy= -0.050503403698 NIter= 18. Dipole moment= 2.073408 -0.000004 -0.700474 ********************************************************************** 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 -0.86945 Alpha occ. eigenvalues -- -0.83219 -0.81028 -0.67969 -0.66429 -0.65440 Alpha occ. eigenvalues -- -0.64679 -0.63207 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55536 -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 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09312 0.10604 0.11567 0.11892 Alpha virt. eigenvalues -- 0.12349 0.12756 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 4.080900 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205101 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205104 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.148941 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148940 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859947 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677330 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.263147 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677330 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264580 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892519 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892519 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861895 Mulliken atomic charges: 1 1 C -0.080900 2 C -0.205101 3 H 0.170674 4 C -0.205104 5 H 0.170674 6 C -0.080899 7 C -0.148941 8 C -0.148940 9 H 0.140053 10 C -0.151500 11 H 0.102896 12 C -0.151500 13 H 0.102896 14 H 0.140053 15 C 0.322670 16 O -0.263147 17 C 0.322670 18 O -0.263147 19 O -0.264580 20 H 0.107481 21 H 0.107481 22 H 0.138106 23 H 0.138105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057206 2 C -0.034427 3 H 0.000000 4 C -0.034430 5 H 0.000000 6 C 0.057206 7 C -0.008889 8 C -0.008887 9 H 0.000000 10 C 0.058878 11 H 0.000000 12 C 0.058878 13 H 0.000000 14 H 0.000000 15 C 0.322670 16 O -0.263147 17 C 0.322670 18 O -0.263147 19 O -0.264580 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.120072 2 C -0.135704 3 H 0.094485 4 C -0.135737 5 H 0.094519 6 C -0.120065 7 C -0.157074 8 C -0.157023 9 H 0.140645 10 C -0.063107 11 H 0.058165 12 C -0.063094 13 H 0.058145 14 H 0.140643 15 C 1.155016 16 O -0.717986 17 C 1.155005 18 O -0.718011 19 O -0.819703 20 H 0.057152 21 H 0.057159 22 H 0.098465 23 H 0.098466 Sum of APT charges= 0.00029 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021608 2 C -0.041218 3 H 0.000000 4 C -0.041217 5 H 0.000000 6 C -0.021599 7 C -0.016432 8 C -0.016378 9 H 0.000000 10 C 0.052217 11 H 0.000000 12 C 0.052204 13 H 0.000000 14 H 0.000000 15 C 1.155016 16 O -0.717986 17 C 1.155005 18 O -0.718011 19 O -0.819703 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00029 Full mass-weighted force constant matrix: Low frequencies --- -810.1295 -5.1682 -4.2978 -3.5753 0.0171 0.0671 Low frequencies --- 0.3320 60.5028 123.6094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3763565 16.5745077 8.9968979 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -810.1294 60.5027 123.6093 Red. masses -- 7.0348 4.4858 7.1687 Frc consts -- 2.7203 0.0097 0.0645 IR Inten -- 97.2394 0.5527 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 2 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 3 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 4 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 5 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 6 6 0.32 -0.07 0.16 -0.10 0.04 0.12 0.15 0.06 0.03 7 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 8 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 9 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 11 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 17 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 18 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 21 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 22 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 23 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 4 5 6 A A A Frequencies -- 139.0411 167.2181 219.2202 Red. masses -- 8.3662 14.4114 4.4126 Frc consts -- 0.0953 0.2374 0.1249 IR Inten -- 4.1385 0.3672 0.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.03 0.00 0.20 0.01 0.00 0.09 0.01 -0.09 0.00 3 1 0.04 -0.01 0.20 0.05 0.00 0.10 0.15 -0.09 0.07 4 6 0.03 0.00 0.20 0.01 0.00 0.09 -0.01 -0.09 0.00 5 1 0.04 0.01 0.20 0.05 0.00 0.10 -0.15 -0.09 -0.07 6 6 0.17 0.00 0.02 0.08 0.00 0.00 -0.19 0.11 -0.15 7 6 0.10 0.00 -0.06 0.05 0.00 -0.03 -0.08 0.09 -0.07 8 6 0.10 0.00 -0.06 0.05 0.00 -0.03 0.08 0.09 0.06 9 1 0.05 0.00 -0.10 0.03 0.00 -0.05 0.13 0.09 0.10 10 6 0.24 0.00 0.04 0.10 0.00 0.01 0.14 0.04 0.10 11 1 0.26 0.01 0.02 0.10 0.00 0.00 0.24 -0.19 0.11 12 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 0.04 -0.10 13 1 0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 -0.19 -0.11 14 1 0.05 0.00 -0.10 0.03 0.00 -0.05 -0.13 0.09 -0.10 15 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 -0.07 0.03 16 8 -0.29 0.01 -0.19 0.14 0.00 0.29 -0.04 -0.05 0.08 17 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 -0.07 -0.03 18 8 -0.29 -0.01 -0.19 0.14 0.00 0.29 0.04 -0.05 -0.08 19 8 -0.14 0.00 0.00 -0.52 0.00 -0.59 0.00 -0.04 0.00 20 1 0.24 0.01 0.05 0.10 0.00 -0.01 -0.22 0.20 -0.16 21 1 0.24 -0.01 0.05 0.10 0.00 -0.01 0.22 0.20 0.16 22 1 0.18 0.00 0.04 0.08 0.00 0.01 0.17 0.10 0.16 23 1 0.18 0.00 0.04 0.08 0.00 0.01 -0.17 0.10 -0.16 7 8 9 A A A Frequencies -- 234.5345 257.6608 359.3152 Red. masses -- 3.8307 1.9134 3.0020 Frc consts -- 0.1241 0.0748 0.2284 IR Inten -- 3.3569 0.1341 2.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 2 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 3 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 4 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 5 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 6 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 7 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 8 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 9 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 10 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 11 1 -0.23 -0.01 -0.05 0.40 -0.20 -0.14 -0.33 -0.01 0.12 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 13 1 -0.23 0.01 -0.05 -0.40 -0.20 0.14 -0.33 0.01 0.12 14 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.05 16 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 17 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.05 18 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 20 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 21 1 -0.15 0.01 -0.26 0.27 0.11 0.28 -0.20 0.00 -0.24 22 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 23 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 10 11 12 A A A Frequencies -- 390.6121 446.8629 500.5993 Red. masses -- 11.0501 7.0500 2.1213 Frc consts -- 0.9934 0.8294 0.3132 IR Inten -- 19.6345 0.0297 0.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 2 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 3 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 4 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 5 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 6 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 7 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 8 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 9 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 12 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 14 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 15 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 17 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 18 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 19 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 21 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 22 1 -0.12 -0.03 -0.10 0.02 -0.01 0.06 0.10 0.03 0.08 23 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.06 -0.10 0.03 -0.08 13 14 15 A A A Frequencies -- 554.8512 581.8633 601.4165 Red. masses -- 6.2347 5.5748 5.5619 Frc consts -- 1.1309 1.1120 1.1853 IR Inten -- 17.4854 0.4760 1.3450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 2 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 3 1 -0.35 0.34 0.11 -0.04 0.03 0.00 0.03 0.00 0.04 4 6 0.19 0.14 -0.01 0.06 0.01 0.02 0.04 0.01 0.04 5 1 0.35 0.34 -0.11 0.04 0.03 0.00 0.03 0.00 0.04 6 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 7 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 8 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 9 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 10 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 11 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 12 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 13 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 15 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 16 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 17 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 18 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 19 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 20 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 21 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 22 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 23 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 16 17 18 A A A Frequencies -- 674.1245 698.0500 734.6088 Red. masses -- 6.7870 12.1685 6.0692 Frc consts -- 1.8172 3.4935 1.9297 IR Inten -- 9.2791 0.8566 4.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 2 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 3 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 4 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 5 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 6 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 7 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 8 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 10 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 11 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 12 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 14 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 15 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 16 8 -0.05 0.05 -0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 17 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 18 8 -0.05 -0.05 -0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 19 8 -0.12 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 23 1 -0.23 0.17 -0.13 -0.01 -0.01 0.01 -0.12 0.04 -0.10 19 20 21 A A A Frequencies -- 771.4964 801.8521 819.4995 Red. masses -- 5.8272 1.1453 1.2142 Frc consts -- 2.0435 0.4339 0.4804 IR Inten -- 7.5688 72.2446 0.4108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 2 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 3 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 4 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 5 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 6 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 7 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 8 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 9 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.05 10 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 11 1 0.05 -0.02 -0.06 -0.06 0.04 0.03 -0.32 0.26 0.24 12 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 13 1 -0.05 -0.02 0.06 -0.06 -0.04 0.03 -0.32 -0.26 0.24 14 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.05 15 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 16 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 18 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 21 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 22 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.02 0.03 -0.01 23 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.02 -0.03 -0.01 22 23 24 A A A Frequencies -- 877.3548 891.6806 970.8967 Red. masses -- 1.5084 1.1530 1.4862 Frc consts -- 0.6841 0.5401 0.8254 IR Inten -- 1.2931 13.5578 1.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 2 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 3 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 4 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 5 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 6 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 7 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 8 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 9 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 12 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 13 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 14 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 15 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 16 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 21 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 22 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 23 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 25 26 27 A A A Frequencies -- 976.6069 984.5366 996.6715 Red. masses -- 1.3218 1.4589 2.0589 Frc consts -- 0.7427 0.8332 1.2050 IR Inten -- 0.0586 2.7138 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 2 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 3 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 5 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 6 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 7 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 8 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 9 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 10 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 12 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 14 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 15 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 16 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 21 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 22 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 23 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 28 29 30 A A A Frequencies -- 1059.1096 1063.9161 1069.2044 Red. masses -- 1.6377 2.0739 2.1147 Frc consts -- 1.0824 1.3831 1.4244 IR Inten -- 0.0762 1.9165 18.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 0.01 0.02 0.00 2 6 -0.01 0.00 -0.04 0.01 0.01 -0.03 0.08 0.03 -0.08 3 1 0.22 -0.03 0.04 0.12 0.18 0.15 0.46 -0.38 -0.23 4 6 0.01 0.00 0.04 0.01 -0.01 -0.03 -0.08 0.03 0.08 5 1 -0.22 -0.03 -0.04 0.12 -0.18 0.15 -0.46 -0.38 0.23 6 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 -0.01 0.02 0.00 7 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 0.02 8 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 -0.02 9 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 0.08 -0.08 -0.02 10 6 0.13 0.00 -0.02 -0.03 0.14 0.12 -0.03 0.00 0.02 11 1 -0.21 0.05 0.24 -0.04 0.18 0.08 0.03 -0.03 -0.02 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 0.03 0.00 -0.02 13 1 0.21 0.05 -0.24 -0.04 -0.18 0.08 -0.03 -0.03 0.02 14 1 0.13 0.15 -0.07 0.06 0.16 -0.09 -0.08 -0.08 0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.03 -0.05 16 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 17 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.05 18 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 20 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 0.01 -0.06 -0.13 21 1 0.01 0.11 -0.45 -0.01 0.18 0.08 -0.01 -0.06 0.13 22 1 0.17 0.03 0.17 0.30 0.08 -0.41 -0.06 0.00 -0.06 23 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 0.06 0.00 0.06 31 32 33 A A A Frequencies -- 1095.8203 1099.5917 1101.7538 Red. masses -- 1.1659 5.2998 1.6984 Frc consts -- 0.8249 3.7755 1.2147 IR Inten -- 3.2927 2.7982 9.2710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 2 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.03 -0.02 -0.01 3 1 -0.32 0.55 0.22 0.36 -0.21 -0.33 0.11 0.09 0.14 4 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 5 1 -0.32 -0.56 0.22 0.36 0.21 -0.33 -0.11 0.09 -0.14 6 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 7 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 9 1 0.01 0.00 0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 11 1 -0.01 -0.11 0.04 0.00 -0.11 0.04 -0.12 -0.17 0.27 12 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 13 1 -0.01 0.11 0.04 0.00 0.11 0.04 0.12 -0.17 -0.27 14 1 0.01 0.00 0.01 0.02 -0.03 0.02 -0.15 -0.36 0.20 15 6 -0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 0.00 16 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 17 6 -0.03 0.00 0.00 -0.02 0.07 0.04 0.00 -0.01 0.00 18 8 -0.01 0.03 0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 19 8 0.02 0.00 -0.01 -0.24 0.00 0.18 0.00 0.03 0.00 20 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 21 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 22 1 -0.13 -0.01 0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 23 1 -0.13 0.01 0.04 -0.16 0.00 0.09 -0.15 0.11 0.02 34 35 36 A A A Frequencies -- 1160.5783 1167.4630 1182.3458 Red. masses -- 1.1600 1.1564 1.2229 Frc consts -- 0.9205 0.9287 1.0072 IR Inten -- 1.3718 3.1981 0.6736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 4 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 6 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 7 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 8 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 9 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 10 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 11 1 0.09 0.39 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 12 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 13 1 0.09 -0.39 -0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 14 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 15 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 21 1 -0.09 -0.35 0.29 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 22 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 23 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 37 38 39 A A A Frequencies -- 1198.8801 1203.0017 1208.4834 Red. masses -- 1.4591 1.5047 2.0655 Frc consts -- 1.2356 1.2830 1.7773 IR Inten -- 89.2199 0.8679 165.7950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 -0.02 0.01 0.01 2 6 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.02 3 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 -0.21 0.21 0.11 4 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 -0.02 5 1 -0.11 -0.12 0.08 0.07 0.01 0.03 0.21 0.21 -0.11 6 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 0.02 0.01 -0.01 7 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 -0.01 -0.01 8 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 -0.01 0.01 9 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 0.10 -0.25 -0.09 10 6 -0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 0.01 -0.01 11 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 -0.01 -0.02 0.01 12 6 0.01 0.01 0.01 0.00 -0.04 0.03 0.01 0.01 0.01 13 1 -0.01 0.04 0.04 -0.07 0.10 0.15 0.01 -0.02 -0.01 14 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 -0.10 -0.25 0.09 15 6 0.05 -0.06 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 16 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 17 6 -0.05 -0.06 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 18 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 19 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 -0.18 0.00 20 1 -0.03 0.18 0.06 0.01 -0.06 0.04 -0.04 0.19 0.07 21 1 0.03 0.18 -0.06 0.01 0.06 0.04 0.04 0.19 -0.07 22 1 -0.31 0.01 0.47 -0.11 0.10 0.22 -0.25 0.01 0.41 23 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 0.25 0.01 -0.41 40 41 42 A A A Frequencies -- 1242.7932 1303.9131 1335.8703 Red. masses -- 1.1066 2.6394 1.3207 Frc consts -- 1.0071 2.6440 1.3887 IR Inten -- 3.1998 0.0552 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 2 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 3 1 0.05 0.00 0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 4 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 5 1 0.05 0.00 0.02 0.21 0.57 -0.21 0.02 0.03 0.00 6 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 7 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 8 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 9 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 10 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 11 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 12 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 13 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 14 1 0.03 0.04 -0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 21 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 22 1 0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 23 1 0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 43 44 45 A A A Frequencies -- 1391.5859 1401.3868 1409.5929 Red. masses -- 8.1370 1.1164 3.4986 Frc consts -- 9.2840 1.2918 4.0957 IR Inten -- 220.2736 5.3754 1.5517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 -0.09 0.04 2 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 4 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 6 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 7 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 8 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 9 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 0.04 -0.11 0.01 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 0.03 0.29 -0.12 11 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 -0.08 -0.18 0.19 12 6 0.00 -0.02 0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 13 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 -0.08 0.18 0.19 14 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 0.04 0.11 0.01 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 -0.05 0.27 0.27 21 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 -0.05 -0.27 0.28 22 1 -0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 -0.07 0.35 23 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 0.07 0.35 46 47 48 A A A Frequencies -- 1415.0398 1442.3763 1471.1765 Red. masses -- 1.1222 2.2893 6.0616 Frc consts -- 1.3239 2.8061 7.7298 IR Inten -- 3.2083 2.8865 95.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.08 -0.08 -0.02 0.06 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 3 1 0.02 -0.01 -0.01 0.02 0.00 0.01 0.37 0.07 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 5 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 6 6 0.00 -0.01 0.00 -0.02 0.08 0.08 -0.02 -0.06 0.18 7 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 8 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 9 1 0.01 0.00 -0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 10 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 11 1 0.35 -0.26 -0.19 0.15 0.28 -0.23 0.04 0.19 -0.16 12 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 0.35 0.26 -0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 14 1 0.01 0.00 -0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.23 0.24 -0.40 0.01 0.33 0.32 0.02 -0.11 -0.08 21 1 -0.23 -0.24 -0.40 -0.01 0.33 -0.32 0.02 0.11 -0.08 22 1 0.00 0.01 0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 23 1 0.00 -0.01 0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 49 50 51 A A A Frequencies -- 1544.1793 1665.8820 1692.0293 Red. masses -- 4.5788 9.5885 8.3948 Frc consts -- 6.4327 15.6780 14.1604 IR Inten -- 1.9080 14.3525 17.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.17 -0.26 0.13 0.31 2 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 3 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 4 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 5 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 6 6 0.17 0.01 -0.22 -0.11 -0.12 0.17 0.26 0.13 -0.31 7 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 8 6 -0.09 -0.24 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 9 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 12 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 13 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 14 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 21 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 22 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 23 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 52 53 54 A A A Frequencies -- 2098.6789 2176.0622 2980.4788 Red. masses -- 13.1567 12.8708 1.0869 Frc consts -- 34.1419 35.9085 5.6888 IR Inten -- 632.3659 201.9560 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 4 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 16 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 17 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 18 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 21 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 22 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3003.1637 3071.7530 3072.9984 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8128 5.8255 5.8513 IR Inten -- 17.1018 11.7109 4.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 -0.02 0.02 -0.02 -0.03 0.01 -0.03 -0.03 11 1 0.34 0.19 0.39 0.30 0.13 0.30 0.31 0.14 0.31 12 6 -0.06 0.00 -0.02 0.02 0.02 -0.03 -0.01 -0.03 0.03 13 1 0.34 -0.19 0.39 0.30 -0.13 0.30 -0.31 0.14 -0.31 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.38 0.16 -0.13 -0.50 -0.18 0.14 0.49 0.18 -0.13 21 1 0.38 -0.16 -0.13 -0.50 0.18 0.13 -0.49 0.18 0.13 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3541 3166.5138 3186.3932 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3689 6.3685 6.4447 IR Inten -- 57.4591 4.7833 32.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 8 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 9 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 23 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 61 62 63 A A A Frequencies -- 3196.5944 3224.2796 3230.3746 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6188 6.6839 IR Inten -- 59.1841 46.4426 82.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 4 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 23 1 -0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.182222049.178802672.37722 X 1.00000 0.00000 -0.00253 Y 0.00000 1.00000 0.00001 Z 0.00253 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88071 0.67533 1 imaginary frequencies ignored. Zero-point vibrational energy 486481.2 (Joules/Mol) 116.27179 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.05 177.85 200.05 240.59 315.41 (Kelvin) 337.44 370.72 516.97 562.00 642.94 720.25 798.31 837.17 865.30 969.91 1004.34 1056.94 1110.01 1153.68 1179.08 1262.32 1282.93 1396.90 1405.12 1416.53 1433.99 1523.82 1530.74 1538.34 1576.64 1582.07 1585.18 1669.81 1679.72 1701.13 1724.92 1730.85 1738.74 1788.10 1876.04 1922.02 2002.18 2016.28 2028.09 2035.92 2075.26 2116.69 2221.73 2396.83 2434.45 3019.53 3130.86 4288.24 4320.88 4419.56 4421.35 4554.23 4555.90 4584.50 4599.18 4639.01 4647.78 Zero-point correction= 0.185291 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149519 Sum of electronic and zero-point Energies= 0.134787 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.246 98.329 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.284 26.419 Vibration 1 0.597 1.973 4.441 Vibration 2 0.610 1.929 3.043 Vibration 3 0.615 1.914 2.817 Vibration 4 0.624 1.883 2.467 Vibration 5 0.647 1.812 1.966 Vibration 6 0.654 1.788 1.844 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.805 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.168306D-68 -68.773901 -158.357760 Total V=0 0.284327D+17 16.453818 37.886315 Vib (Bot) 0.176883D-82 -82.752313 -190.544243 Vib (Bot) 1 0.341292D+01 0.533126 1.227567 Vib (Bot) 2 0.165185D+01 0.217971 0.501897 Vib (Bot) 3 0.146279D+01 0.165182 0.380347 Vib (Bot) 4 0.120625D+01 0.081439 0.187520 Vib (Bot) 5 0.902601D+00 -0.044504 -0.102475 Vib (Bot) 6 0.838105D+00 -0.076702 -0.176612 Vib (Bot) 7 0.754691D+00 -0.122231 -0.281447 Vib (Bot) 8 0.510343D+00 -0.292137 -0.672671 Vib (Bot) 9 0.459413D+00 -0.337796 -0.777805 Vib (Bot) 10 0.384733D+00 -0.414840 -0.955204 Vib (Bot) 11 0.328138D+00 -0.483943 -1.114321 Vib (Bot) 12 0.281518D+00 -0.550493 -1.267557 Vib (Bot) 13 0.261398D+00 -0.582698 -1.341712 Vib (Bot) 14 0.247918D+00 -0.605691 -1.394656 Vib (V=0) 0.298817D+03 2.475406 5.699833 Vib (V=0) 1 0.394935D+01 0.596525 1.373550 Vib (V=0) 2 0.222587D+01 0.347499 0.800146 Vib (V=0) 3 0.204588D+01 0.310881 0.715830 Vib (V=0) 4 0.180578D+01 0.256664 0.590990 Vib (V=0) 5 0.153184D+01 0.185213 0.426468 Vib (V=0) 6 0.147592D+01 0.169063 0.389281 Vib (V=0) 7 0.140529D+01 0.147767 0.340247 Vib (V=0) 8 0.121446D+01 0.084383 0.194298 Vib (V=0) 9 0.117901D+01 0.071519 0.164679 Vib (V=0) 10 0.113089D+01 0.053420 0.123003 Vib (V=0) 11 0.109806D+01 0.040626 0.093544 Vib (V=0) 12 0.107381D+01 0.030926 0.071209 Vib (V=0) 13 0.106421D+01 0.027026 0.062229 Vib (V=0) 14 0.105809D+01 0.024522 0.056465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101882D+07 6.008096 13.834152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156489 0.000008878 0.000077557 2 6 0.000125059 0.000111239 -0.000099477 3 1 0.000001222 0.000007073 0.000011291 4 6 0.000125099 -0.000111014 -0.000100177 5 1 0.000001822 -0.000007123 0.000010904 6 6 -0.000156505 -0.000009040 0.000078272 7 6 0.000039773 0.000091588 0.000054109 8 6 0.000039759 -0.000091719 0.000054235 9 1 0.000008786 -0.000000534 -0.000011305 10 6 0.000004341 -0.000000385 -0.000023320 11 1 -0.000002183 -0.000000618 -0.000001354 12 6 0.000004089 0.000000458 -0.000023065 13 1 -0.000002213 0.000000567 -0.000001371 14 1 0.000008665 0.000000549 -0.000011237 15 6 -0.000044664 -0.000014655 0.000003310 16 8 0.000006341 0.000006506 0.000000228 17 6 -0.000044296 0.000014589 0.000003116 18 8 0.000006173 -0.000006181 0.000000264 19 8 0.000001269 -0.000000082 -0.000005794 20 1 -0.000001123 0.000001435 0.000005496 21 1 -0.000000959 -0.000001391 0.000005102 22 1 0.000017834 0.000009350 -0.000013248 23 1 0.000018201 -0.000009490 -0.000013535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156505 RMS 0.000049748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084276 RMS 0.000019009 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04097 0.00136 0.00309 0.00329 0.00551 Eigenvalues --- 0.00595 0.00953 0.00982 0.01223 0.01233 Eigenvalues --- 0.01292 0.01611 0.01715 0.01919 0.02400 Eigenvalues --- 0.02472 0.03207 0.03413 0.03535 0.03588 Eigenvalues --- 0.03816 0.04138 0.04998 0.07147 0.07503 Eigenvalues --- 0.07830 0.08402 0.08666 0.09155 0.09954 Eigenvalues --- 0.10326 0.11091 0.11229 0.12508 0.13598 Eigenvalues --- 0.16409 0.17276 0.17304 0.22432 0.27149 Eigenvalues --- 0.27841 0.30042 0.30485 0.30762 0.30937 Eigenvalues --- 0.31705 0.33164 0.33257 0.34149 0.34969 Eigenvalues --- 0.36337 0.36586 0.37505 0.37583 0.38057 Eigenvalues --- 0.39511 0.42254 0.48992 0.53895 0.60415 Eigenvalues --- 0.68116 1.11120 1.112401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.36238 0.11990 -0.10572 -0.01796 0.18335 R6 R7 R8 R9 R10 1 -0.01240 -0.00882 -0.11665 0.12175 0.19747 R11 R12 R13 R14 R15 1 0.00006 0.21175 -0.04765 -0.00882 0.36244 R16 R17 R18 R19 R20 1 0.12180 0.19744 0.00005 0.21184 0.11991 R21 R22 R23 R24 R25 1 -0.04760 -0.10571 -0.01795 0.18342 -0.01243 R26 R27 R28 R29 R30 1 0.10181 0.00083 0.00083 0.00265 0.00353 R31 R32 R33 R34 R35 1 -0.00368 0.00266 -0.00369 -0.00240 0.00607 R36 R37 R38 R39 R40 1 0.00500 -0.05915 -0.00240 0.00607 0.00499 R41 R42 R43 A1 A2 1 -0.05914 0.00194 0.00185 0.03496 0.02217 A3 A4 A5 A6 A7 1 0.00916 0.05496 0.01311 0.02065 0.05493 A8 A9 A10 A11 A12 1 0.02068 0.01308 0.03494 0.02216 0.00919 A13 A14 A15 A16 A17 1 0.01394 0.02093 -0.03764 0.01394 0.02091 A18 A19 A20 A21 A22 1 -0.03762 -0.01677 0.01505 0.01655 -0.00837 A23 A24 A25 A26 A27 1 -0.00468 -0.00370 0.01506 -0.01680 0.01654 A28 A29 A30 A31 A32 1 -0.00837 -0.00370 -0.00465 0.00768 -0.01534 A33 A34 A35 A36 A37 1 0.00762 0.00766 -0.01532 0.00762 -0.00976 D1 D2 D3 D4 D5 1 -0.11936 -0.14156 0.06906 0.04686 0.10066 D6 D7 D8 D9 D10 1 0.11342 0.09440 -0.08192 -0.06916 -0.08819 D11 D12 D13 D14 D15 1 -0.00004 -0.18027 0.18025 0.00002 0.17100 D16 D17 D18 D19 D20 1 0.15284 -0.01149 -0.02964 0.01144 0.02960 D21 D22 D23 D24 D25 1 -0.17099 -0.15283 0.11931 0.14154 -0.06912 D26 D27 D28 D29 D30 1 -0.04689 -0.11341 -0.10064 -0.09439 0.06918 D31 D32 D33 D34 D35 1 0.08195 0.08820 0.00003 0.01628 -0.01624 D36 D37 D38 D39 D40 1 0.00001 0.00000 -0.01740 -0.02994 0.01738 D41 D42 D43 D44 D45 1 -0.00002 -0.01257 0.02996 0.01255 0.00001 D46 D47 D48 D49 1 -0.04836 -0.03403 0.04837 0.03405 Angle between quadratic step and forces= 104.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036179 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10267 0.00006 0.00000 -0.00114 -0.00114 4.10153 R2 4.57944 0.00003 0.00000 0.00052 0.00052 4.57996 R3 2.63478 -0.00008 0.00000 0.00023 0.00023 2.63501 R4 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R5 5.34679 0.00000 0.00000 -0.00163 -0.00163 5.34515 R6 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08292 R7 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R8 2.66452 -0.00008 0.00000 0.00023 0.00023 2.66474 R9 4.97999 0.00001 0.00000 -0.00031 -0.00031 4.97968 R10 5.35537 0.00002 0.00000 0.00002 0.00002 5.35539 R11 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R12 4.83962 0.00002 0.00000 -0.00165 -0.00165 4.83798 R13 4.99525 0.00000 0.00000 0.00114 0.00114 4.99640 R14 2.06464 -0.00003 0.00000 -0.00001 -0.00001 2.06463 R15 4.10267 0.00006 0.00000 -0.00114 -0.00114 4.10153 R16 4.98000 0.00001 0.00000 -0.00032 -0.00032 4.97968 R17 5.35535 0.00002 0.00000 0.00004 0.00004 5.35539 R18 2.81223 -0.00003 0.00000 -0.00008 -0.00008 2.81215 R19 4.83965 0.00002 0.00000 -0.00167 -0.00167 4.83798 R20 4.57941 0.00003 0.00000 0.00055 0.00055 4.57996 R21 4.99524 0.00000 0.00000 0.00115 0.00115 4.99640 R22 2.63478 -0.00008 0.00000 0.00023 0.00023 2.63501 R23 2.81523 -0.00004 0.00000 -0.00002 -0.00002 2.81522 R24 5.34681 0.00000 0.00000 -0.00166 -0.00166 5.34515 R25 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R26 2.63966 0.00005 0.00000 -0.00018 -0.00018 2.63948 R27 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R28 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R29 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R30 2.87628 -0.00001 0.00000 0.00001 0.00001 2.87629 R31 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R32 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R33 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R34 2.30639 0.00001 0.00000 0.00002 0.00002 2.30642 R35 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R36 4.56569 0.00000 0.00000 0.00024 0.00024 4.56593 R37 5.08866 0.00000 0.00000 -0.00017 -0.00017 5.08849 R38 2.30640 0.00001 0.00000 0.00002 0.00002 2.30642 R39 2.66385 -0.00001 0.00000 0.00000 0.00000 2.66385 R40 4.56574 0.00000 0.00000 0.00019 0.00019 4.56593 R41 5.08870 -0.00001 0.00000 -0.00021 -0.00021 5.08849 R42 5.21198 0.00000 0.00000 -0.00027 -0.00027 5.21172 R43 5.21203 0.00000 0.00000 -0.00030 -0.00030 5.21172 A1 2.08924 0.00001 0.00000 -0.00019 -0.00019 2.08905 A2 2.10286 0.00000 0.00000 -0.00003 -0.00003 2.10283 A3 2.02202 0.00000 0.00000 0.00007 0.00007 2.02210 A4 2.19906 0.00000 0.00000 -0.00025 -0.00025 2.19881 A5 2.10156 0.00000 0.00000 -0.00004 -0.00004 2.10152 A6 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A7 2.19906 0.00000 0.00000 -0.00025 -0.00025 2.19881 A8 1.86730 0.00001 0.00000 -0.00003 -0.00003 1.86727 A9 2.10156 0.00000 0.00000 -0.00004 -0.00004 2.10152 A10 2.08924 0.00001 0.00000 -0.00019 -0.00019 2.08905 A11 2.10285 -0.00001 0.00000 -0.00002 -0.00002 2.10283 A12 2.02202 0.00000 0.00000 0.00008 0.00008 2.02210 A13 2.06163 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A14 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A15 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A16 2.06163 -0.00001 0.00000 -0.00012 -0.00012 2.06151 A17 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A18 2.10118 0.00000 0.00000 0.00011 0.00011 2.10129 A19 1.87300 0.00000 0.00000 0.00001 0.00001 1.87301 A20 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A21 1.92408 0.00001 0.00000 0.00006 0.00006 1.92414 A22 1.90514 0.00001 0.00000 0.00000 0.00000 1.90514 A23 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A24 1.92026 0.00000 0.00000 0.00003 0.00003 1.92029 A25 1.98135 0.00000 0.00000 -0.00010 -0.00010 1.98125 A26 1.87300 0.00000 0.00000 0.00001 0.00001 1.87301 A27 1.92408 0.00001 0.00000 0.00006 0.00006 1.92414 A28 1.90514 0.00001 0.00000 0.00000 0.00000 1.90514 A29 1.92026 0.00000 0.00000 0.00003 0.00003 1.92029 A30 1.85505 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 2.02623 0.00000 0.00000 -0.00004 -0.00004 2.02619 A37 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88346 D1 0.59898 0.00000 0.00000 0.00076 0.00076 0.59974 D2 -2.71155 -0.00002 0.00000 0.00052 0.00052 -2.71103 D3 -2.94936 0.00002 0.00000 0.00038 0.00038 -2.94898 D4 0.02330 0.00001 0.00000 0.00013 0.00013 0.02343 D5 1.53348 0.00000 0.00000 -0.00078 -0.00078 1.53270 D6 -0.57318 0.00000 0.00000 -0.00073 -0.00073 -0.57391 D7 -2.73658 0.00000 0.00000 -0.00074 -0.00074 -2.73732 D8 -1.21957 -0.00001 0.00000 -0.00039 -0.00039 -1.21996 D9 2.95696 -0.00002 0.00000 -0.00034 -0.00034 2.95662 D10 0.79356 -0.00001 0.00000 -0.00035 -0.00035 0.79321 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.63859 -0.00002 0.00000 0.00064 0.00064 -2.63796 D13 2.63861 0.00002 0.00000 -0.00066 -0.00066 2.63796 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.45662 0.00002 0.00000 -0.00069 -0.00069 -0.45731 D16 2.68223 0.00001 0.00000 -0.00066 -0.00066 2.68157 D17 -3.12896 0.00000 0.00000 -0.00002 -0.00002 -3.12898 D18 0.00988 -0.00001 0.00000 0.00002 0.00002 0.00990 D19 3.12895 0.00000 0.00000 0.00003 0.00003 3.12898 D20 -0.00989 0.00001 0.00000 -0.00001 -0.00001 -0.00990 D21 0.45660 -0.00002 0.00000 0.00071 0.00071 0.45731 D22 -2.68224 -0.00001 0.00000 0.00067 0.00067 -2.68157 D23 -0.59897 0.00000 0.00000 -0.00077 -0.00077 -0.59974 D24 2.71156 0.00002 0.00000 -0.00053 -0.00053 2.71103 D25 2.94936 -0.00002 0.00000 -0.00038 -0.00038 2.94898 D26 -0.02329 -0.00001 0.00000 -0.00014 -0.00014 -0.02343 D27 0.57316 0.00000 0.00000 0.00075 0.00075 0.57391 D28 -1.53350 0.00000 0.00000 0.00080 0.00080 -1.53270 D29 2.73656 0.00000 0.00000 0.00077 0.00077 2.73732 D30 -2.95698 0.00002 0.00000 0.00036 0.00036 -2.95662 D31 1.21954 0.00001 0.00000 0.00041 0.00041 1.21996 D32 -0.79359 0.00002 0.00000 0.00038 0.00038 -0.79321 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97333 0.00001 0.00000 0.00026 0.00026 -2.97307 D35 2.97333 -0.00001 0.00000 -0.00026 -0.00026 2.97307 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 2.08847 0.00000 0.00000 -0.00007 -0.00007 2.08840 D39 -2.16546 0.00000 0.00000 -0.00005 -0.00005 -2.16551 D40 -2.08843 0.00000 0.00000 0.00003 0.00003 -2.08840 D41 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D42 2.02928 0.00000 0.00000 0.00000 0.00000 2.02928 D43 2.16549 0.00000 0.00000 0.00001 0.00001 2.16551 D44 -2.02924 0.00000 0.00000 -0.00004 -0.00004 -2.02928 D45 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D46 0.01607 -0.00001 0.00000 0.00002 0.00002 0.01609 D47 -3.12335 -0.00001 0.00000 -0.00001 -0.00001 -3.12336 D48 -0.01607 0.00001 0.00000 -0.00002 -0.00002 -0.01609 D49 3.12335 0.00001 0.00000 0.00001 0.00001 3.12336 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy= 1.418321D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.171 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.4233 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3943 -DE/DX = -0.0001 ! ! R4 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R5 R(1,17) 2.8294 -DE/DX = 0.0 ! ! R6 R(1,22) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R8 R(2,4) 1.41 -DE/DX = -0.0001 ! ! R9 R(2,8) 2.6353 -DE/DX = 0.0 ! ! R10 R(2,10) 2.8339 -DE/DX = 0.0 ! ! R11 R(2,17) 1.4882 -DE/DX = 0.0 ! ! R12 R(2,22) 2.561 -DE/DX = 0.0 ! ! R13 R(3,8) 2.6434 -DE/DX = 0.0 ! ! R14 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R15 R(4,6) 2.171 -DE/DX = 0.0001 ! ! R16 R(4,7) 2.6353 -DE/DX = 0.0 ! ! R17 R(4,12) 2.8339 -DE/DX = 0.0 ! ! R18 R(4,15) 1.4882 -DE/DX = 0.0 ! ! R19 R(4,23) 2.561 -DE/DX = 0.0 ! ! R20 R(5,6) 2.4233 -DE/DX = 0.0 ! ! R21 R(5,7) 2.6434 -DE/DX = 0.0 ! ! R22 R(6,7) 1.3943 -DE/DX = -0.0001 ! ! R23 R(6,12) 1.4898 -DE/DX = 0.0 ! ! R24 R(6,15) 2.8294 -DE/DX = 0.0 ! ! R25 R(6,23) 1.1022 -DE/DX = 0.0 ! ! R26 R(7,8) 1.3968 -DE/DX = 0.0001 ! ! R27 R(7,14) 1.0995 -DE/DX = 0.0 ! ! R28 R(8,9) 1.0995 -DE/DX = 0.0 ! ! R29 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R30 R(10,12) 1.5221 -DE/DX = 0.0 ! ! R31 R(10,21) 1.124 -DE/DX = 0.0 ! ! R32 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R33 R(12,20) 1.124 -DE/DX = 0.0 ! ! R34 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R35 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R36 R(15,20) 2.4161 -DE/DX = 0.0 ! ! R37 R(16,20) 2.6928 -DE/DX = 0.0 ! ! R38 R(17,18) 1.2205 -DE/DX = 0.0 ! ! R39 R(17,19) 1.4096 -DE/DX = 0.0 ! ! R40 R(17,21) 2.4161 -DE/DX = 0.0 ! ! R41 R(18,21) 2.6928 -DE/DX = 0.0 ! ! R42 R(19,20) 2.7581 -DE/DX = 0.0 ! ! R43 R(19,21) 2.7581 -DE/DX = 0.0 ! ! A1 A(8,1,10) 119.7045 -DE/DX = 0.0 ! ! A2 A(8,1,22) 120.4848 -DE/DX = 0.0 ! ! A3 A(10,1,22) 115.8533 -DE/DX = 0.0 ! ! A4 A(3,2,4) 125.9968 -DE/DX = 0.0 ! ! A5 A(3,2,17) 120.4103 -DE/DX = 0.0 ! ! A6 A(4,2,17) 106.9883 -DE/DX = 0.0 ! ! A7 A(2,4,5) 125.9969 -DE/DX = 0.0 ! ! A8 A(2,4,15) 106.9882 -DE/DX = 0.0 ! ! A9 A(5,4,15) 120.4105 -DE/DX = 0.0 ! ! A10 A(7,6,12) 119.7047 -DE/DX = 0.0 ! ! A11 A(7,6,23) 120.4847 -DE/DX = 0.0 ! ! A12 A(12,6,23) 115.8532 -DE/DX = 0.0 ! ! A13 A(6,7,8) 118.1225 -DE/DX = 0.0 ! ! A14 A(6,7,14) 120.7697 -DE/DX = 0.0 ! ! A15 A(8,7,14) 120.3886 -DE/DX = 0.0 ! ! A16 A(1,8,7) 118.1225 -DE/DX = 0.0 ! ! A17 A(1,8,9) 120.7697 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.3886 -DE/DX = 0.0 ! ! A19 A(1,10,11) 107.315 -DE/DX = 0.0 ! ! A20 A(1,10,12) 113.5231 -DE/DX = 0.0 ! ! A21 A(1,10,21) 110.2419 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1566 -DE/DX = 0.0 ! ! A23 A(11,10,21) 106.2863 -DE/DX = 0.0 ! ! A24 A(12,10,21) 110.0226 -DE/DX = 0.0 ! ! A25 A(6,12,10) 113.5231 -DE/DX = 0.0 ! ! A26 A(6,12,13) 107.3151 -DE/DX = 0.0 ! ! A27 A(6,12,20) 110.2418 -DE/DX = 0.0 ! ! A28 A(10,12,13) 109.1566 -DE/DX = 0.0 ! ! A29 A(10,12,20) 110.0226 -DE/DX = 0.0 ! ! A30 A(13,12,20) 106.2863 -DE/DX = 0.0 ! ! A31 A(4,15,16) 134.8553 -DE/DX = 0.0 ! ! A32 A(4,15,19) 109.0504 -DE/DX = 0.0 ! ! A33 A(16,15,19) 116.0941 -DE/DX = 0.0 ! ! A34 A(2,17,18) 134.8553 -DE/DX = 0.0 ! ! A35 A(2,17,19) 109.0504 -DE/DX = 0.0 ! ! A36 A(18,17,19) 116.0941 -DE/DX = 0.0 ! ! A37 A(15,19,17) 107.9141 -DE/DX = 0.0 ! ! D1 D(10,1,8,7) 34.3188 -DE/DX = 0.0 ! ! D2 D(10,1,8,9) -155.3604 -DE/DX = 0.0 ! ! D3 D(22,1,8,7) -168.9857 -DE/DX = 0.0 ! ! D4 D(22,1,8,9) 1.3352 -DE/DX = 0.0 ! ! D5 D(8,1,10,11) 87.8618 -DE/DX = 0.0 ! ! D6 D(8,1,10,12) -32.841 -DE/DX = 0.0 ! ! D7 D(8,1,10,21) -156.7946 -DE/DX = 0.0 ! ! D8 D(22,1,10,11) -69.876 -DE/DX = 0.0 ! ! D9 D(22,1,10,12) 169.4212 -DE/DX = 0.0 ! ! D10 D(22,1,10,21) 45.4676 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 0.0007 -DE/DX = 0.0 ! ! D12 D(3,2,4,15) -151.1803 -DE/DX = 0.0 ! ! D13 D(17,2,4,5) 151.1813 -DE/DX = 0.0 ! ! D14 D(17,2,4,15) 0.0003 -DE/DX = 0.0 ! ! D15 D(3,2,17,18) -26.1621 -DE/DX = 0.0 ! ! D16 D(3,2,17,19) 153.6802 -DE/DX = 0.0 ! ! D17 D(4,2,17,18) -179.2761 -DE/DX = 0.0 ! ! D18 D(4,2,17,19) 0.5663 -DE/DX = 0.0 ! ! D19 D(2,4,15,16) 179.2757 -DE/DX = 0.0 ! ! D20 D(2,4,15,19) -0.5667 -DE/DX = 0.0 ! ! D21 D(5,4,15,16) 26.1615 -DE/DX = 0.0 ! ! D22 D(5,4,15,19) -153.681 -DE/DX = 0.0 ! ! D23 D(12,6,7,8) -34.3184 -DE/DX = 0.0 ! ! D24 D(12,6,7,14) 155.3609 -DE/DX = 0.0 ! ! D25 D(23,6,7,8) 168.986 -DE/DX = 0.0 ! ! D26 D(23,6,7,14) -1.3347 -DE/DX = 0.0 ! ! D27 D(7,6,12,10) 32.8396 -DE/DX = 0.0 ! ! D28 D(7,6,12,13) -87.8633 -DE/DX = 0.0 ! ! D29 D(7,6,12,20) 156.7931 -DE/DX = 0.0 ! ! D30 D(23,6,12,10) -169.4226 -DE/DX = 0.0 ! ! D31 D(23,6,12,13) 69.8745 -DE/DX = 0.0 ! ! D32 D(23,6,12,20) -45.4691 -DE/DX = 0.0 ! ! D33 D(6,7,8,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) -170.3591 -DE/DX = 0.0 ! ! D35 D(14,7,8,1) 170.3591 -DE/DX = 0.0 ! ! D36 D(14,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,10,12,6) 0.0009 -DE/DX = 0.0 ! ! D38 D(1,10,12,13) 119.6604 -DE/DX = 0.0 ! ! D39 D(1,10,12,20) -124.0716 -DE/DX = 0.0 ! ! D40 D(11,10,12,6) -119.6584 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) 0.0011 -DE/DX = 0.0 ! ! D42 D(11,10,12,20) 116.269 -DE/DX = 0.0 ! ! D43 D(21,10,12,6) 124.0736 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) -116.2669 -DE/DX = 0.0 ! ! D45 D(21,10,12,20) 0.001 -DE/DX = 0.0 ! ! D46 D(4,15,19,17) 0.9209 -DE/DX = 0.0 ! ! D47 D(16,15,19,17) -178.9548 -DE/DX = 0.0 ! ! D48 D(2,17,19,15) -0.9207 -DE/DX = 0.0 ! ! 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TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 14:15:15 2011.