Entering Link 1 = C:\G03W\l1.exe PID= 1956. 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 16-Dec-2010 ****************************************** %chk=C:\g03w\Scratch\OptDA2TSEndo.chk %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------ DA2TSEndoOpt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 2 D3 0 H 3 B6 1 A5 4 D4 0 H 2 B7 1 A6 4 D5 0 C 3 B8 1 A7 4 D6 0 H 9 B9 3 A8 1 D7 0 H 9 B10 3 A9 1 D8 0 C 2 B11 1 A10 4 D9 0 H 12 B12 2 A11 1 D10 0 H 12 B13 2 A12 1 D11 0 O 2 B14 1 A13 4 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 D14 0 O 16 B17 15 A16 2 D15 0 C 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 C 18 B20 16 A19 15 D18 0 H 19 B21 17 A20 16 D19 0 O 21 B22 18 A21 16 D20 0 Variables: B1 1.42128 B2 2.39268 B3 1.37343 B4 1.09989 B5 1.09989 B6 1.10207 B7 1.10206 B8 1.49308 B9 1.12235 B10 1.12522 B11 1.49306 B12 1.12235 B13 1.12522 B14 3.38021 B15 1.2211 B16 1.48772 B17 1.4078 B18 1.439 B19 1.09484 B20 1.4078 B21 1.09483 B22 1.2211 A1 86.05238 A2 117.76212 A3 121.77944 A4 121.77892 A5 148.97678 A6 119.13332 A7 93.0669 A8 109.738 A9 107.99227 A10 118.01744 A11 109.73952 A12 107.99182 A13 84.68617 A14 53.10583 A15 134.58275 A16 115.99284 A17 106.44808 A18 119.32715 A19 108.24825 A20 123.40362 A21 115.99263 D1 0. D2 -172.52382 D3 172.52329 D4 -16.25804 D5 -170.48231 D6 146.66199 D7 141.40121 D8 -102.71207 D9 38.45361 D10 -159.86488 D11 84.2466 D12 -109.91642 D13 79.13723 D14 44.63868 D15 -135.26515 D16 179.5667 D17 34.05519 D18 -179.20976 D19 -143.75492 D20 179.20728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4213 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3734 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.7206 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1021 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4931 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,20) 2.4356 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4213 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1021 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.4931 calculate D2E/DX2 analytically ! ! R12 R(3,19) 2.0999 calculate D2E/DX2 analytically ! ! R13 R(3,22) 2.4354 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0999 calculate D2E/DX2 analytically ! ! R15 R(4,19) 2.7205 calculate D2E/DX2 analytically ! ! R16 R(7,19) 2.5208 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.5208 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1223 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.1252 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.5241 calculate D2E/DX2 analytically ! ! R21 R(9,19) 2.7176 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1223 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.1252 calculate D2E/DX2 analytically ! ! R24 R(12,17) 2.7179 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.2211 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4877 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.4078 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.439 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0948 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.4078 calculate D2E/DX2 analytically ! ! R31 R(19,21) 1.4877 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0948 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2211 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.7621 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0343 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.7794 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.1333 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.0174 calculate D2E/DX2 analytically ! ! A6 A(8,2,12) 116.4979 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.1353 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 118.0228 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.4937 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 117.7644 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.7789 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.0325 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 109.738 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.9923 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.1415 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6502 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.8777 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.2161 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.1365 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 109.7395 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 107.9918 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.8692 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.2282 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6513 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 134.5828 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 115.9928 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.4243 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 106.4481 calculate D2E/DX2 analytically ! ! A29 A(16,17,20) 119.3272 calculate D2E/DX2 analytically ! ! A30 A(19,17,20) 123.4021 calculate D2E/DX2 analytically ! ! A31 A(16,18,21) 108.2483 calculate D2E/DX2 analytically ! ! A32 A(17,19,21) 106.4466 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 123.4036 calculate D2E/DX2 analytically ! ! A34 A(21,19,22) 119.3293 calculate D2E/DX2 analytically ! ! A35 A(18,21,19) 109.4252 calculate D2E/DX2 analytically ! ! A36 A(18,21,23) 115.9926 calculate D2E/DX2 analytically ! ! A37 A(19,21,23) 134.5821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -170.4823 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 38.4536 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 2.1774 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -148.8867 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.5233 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.5238 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -36.7719 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) -159.8649 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) 84.2466 calculate D2E/DX2 analytically ! ! D12 D(8,2,12,9) 171.4071 calculate D2E/DX2 analytically ! ! D13 D(8,2,12,13) 48.3142 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,14) -67.5744 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 170.4917 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,6) -2.1675 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -38.4386 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,6) 148.9022 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 159.8356 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -84.2777 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 36.7291 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) -48.3362 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) 67.5505 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -171.4427 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) 0.0268 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) 123.048 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) -120.2897 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -123.0024 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0188 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 116.6812 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 120.3387 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -116.6401 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0222 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) 179.5667 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,20) 34.0552 calculate D2E/DX2 analytically ! ! D36 D(18,16,17,19) -0.525 calculate D2E/DX2 analytically ! ! D37 D(18,16,17,20) -146.0365 calculate D2E/DX2 analytically ! ! D38 D(15,16,18,21) -179.2098 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 0.8629 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,21) -0.0035 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -143.7549 calculate D2E/DX2 analytically ! ! D42 D(20,17,19,21) 143.7441 calculate D2E/DX2 analytically ! ! D43 D(20,17,19,22) -0.0073 calculate D2E/DX2 analytically ! ! D44 D(16,18,21,19) -0.8651 calculate D2E/DX2 analytically ! ! D45 D(16,18,21,23) 179.2073 calculate D2E/DX2 analytically ! ! D46 D(17,19,21,18) 0.5309 calculate D2E/DX2 analytically ! ! D47 D(17,19,21,23) -179.5605 calculate D2E/DX2 analytically ! ! D48 D(22,19,21,18) 146.0458 calculate D2E/DX2 analytically ! ! D49 D(22,19,21,23) -34.0455 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.421284 3 6 0 2.387001 0.000000 0.164723 4 6 0 1.215332 0.000000 -0.639746 5 1 0 -0.944399 -0.121656 -0.550515 6 1 0 1.296081 -0.121665 -1.729901 7 1 0 3.366725 -0.159016 -0.314241 8 1 0 -0.949391 -0.159175 1.957817 9 6 0 2.380942 0.819387 1.412863 10 1 0 3.179486 0.452523 2.111003 11 1 0 2.654357 1.875372 1.136725 12 6 0 1.032207 0.819691 2.122636 13 1 0 1.155560 0.453285 3.176291 14 1 0 0.649771 1.875701 2.191187 15 8 0 -1.146518 -3.164388 1.108239 16 6 0 0.009648 -2.788801 0.992878 17 6 0 0.891148 -1.870578 1.763037 18 8 0 0.721258 -3.310371 -0.104158 19 6 0 2.164481 -1.870585 1.092700 20 1 0 0.782652 -1.809941 2.850797 21 6 0 2.028464 -2.788887 -0.069861 22 1 0 3.122651 -1.809839 1.618888 23 8 0 2.777976 -3.164592 -0.957650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421284 0.000000 3 C 2.392678 2.697539 0.000000 4 C 1.373429 2.392671 1.421259 0.000000 5 H 1.099890 2.189676 3.409486 2.164995 0.000000 6 H 2.164991 3.409486 2.189636 1.099891 2.531937 7 H 3.385095 3.791064 1.102067 2.181680 4.317756 8 H 2.181679 1.102065 3.791046 3.385069 2.508617 9 C 2.887293 2.518005 1.493080 2.498648 3.974709 10 H 3.843208 3.284756 2.149609 3.410175 4.941639 11 H 3.443076 3.262454 2.129152 2.956968 4.448140 12 C 2.498585 1.493063 2.518091 2.887244 3.455263 13 H 3.410221 2.149613 3.285035 3.843328 4.316187 14 H 2.956646 2.129133 3.262328 3.442716 3.748032 15 O 3.543451 3.380215 4.836251 4.318233 3.471388 16 C 2.960290 2.821531 3.757002 3.449137 3.225823 17 C 2.720571 2.100000 2.879452 3.062274 3.432271 18 O 3.389634 3.715608 3.715583 3.389620 3.625128 19 C 3.062361 2.879589 2.099939 2.720540 3.927346 20 H 3.466334 2.435558 3.614529 3.955627 4.171563 21 C 3.449266 3.757136 2.821607 2.960379 4.022818 22 H 3.955663 3.614625 2.435425 3.466239 4.908887 23 O 4.318436 4.836437 3.380418 3.543665 4.825070 6 7 8 9 10 6 H 0.000000 7 H 2.508596 0.000000 8 H 4.317732 4.877612 0.000000 9 C 3.455353 2.216287 3.513641 0.000000 10 H 4.316184 2.508156 4.176753 1.122347 0.000000 11 H 3.748415 2.598366 4.219072 1.125217 1.802631 12 C 3.974647 3.513717 2.216319 1.524094 2.178476 13 H 4.941764 4.177077 2.508108 2.178364 2.287164 14 H 4.447709 4.218896 2.598557 2.172220 2.903674 15 O 4.824882 5.605806 3.129209 5.329750 5.727294 16 C 4.022692 4.460302 2.960709 4.338023 4.669504 17 C 3.927248 3.656912 2.520798 3.094838 3.279386 18 O 3.625094 4.119911 4.119811 4.702213 5.010908 19 C 3.432187 2.520781 3.656986 2.717593 2.732034 20 H 4.908836 4.406863 2.553902 3.396403 3.377996 21 C 3.225862 2.960892 4.460323 3.916931 4.072807 22 H 4.171412 2.553777 4.406937 2.739600 2.315964 23 O 3.471568 3.129551 5.605867 4.652855 4.760396 11 12 13 14 15 11 H 0.000000 12 C 2.172062 0.000000 13 H 2.903197 1.122345 0.000000 14 H 2.265007 1.125217 1.802642 0.000000 15 O 6.312420 4.652819 4.760668 5.459114 0.000000 16 C 5.363739 3.917039 4.073270 4.858321 1.221103 17 C 4.187280 2.717858 2.732680 3.778383 2.500957 18 O 5.671736 4.702415 5.011493 5.671778 2.231547 19 C 3.778109 3.095221 3.280189 4.187562 3.554839 20 H 4.474691 2.739975 2.316721 3.746558 2.931336 21 C 4.858282 4.338364 4.670239 5.363908 3.407262 22 H 3.746006 3.396785 3.378858 4.475027 4.507923 23 O 5.459206 5.330139 5.728065 6.312605 4.435036 16 17 18 19 20 16 C 0.000000 17 C 1.487723 0.000000 18 O 1.407804 2.363955 0.000000 19 C 2.344438 1.439003 2.363968 0.000000 20 H 2.237759 1.094838 3.314636 2.236969 0.000000 21 C 2.281454 2.344417 1.407803 1.487725 3.322743 22 H 3.322807 2.236979 3.314691 1.094831 2.644465 23 O 3.407260 3.554818 2.231544 2.500953 4.507844 21 22 23 21 C 0.000000 22 H 2.237779 0.000000 23 O 1.221103 2.931332 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 -0.905366 0.686727 1.456054 2 6 0 -1.288194 1.348686 0.258014 3 6 0 -1.287938 -1.348854 0.258157 4 6 0 -0.905243 -0.686702 1.456104 5 1 0 -0.507390 1.266051 2.302078 6 1 0 -0.507153 -1.265886 2.302172 7 1 0 -1.146267 -2.438893 0.178816 8 1 0 -1.146572 2.438719 0.178530 9 6 0 -2.403787 -0.762235 -0.541871 10 1 0 -2.355515 -1.143697 -1.596299 11 1 0 -3.374038 -1.132873 -0.109029 12 6 0 -2.404160 0.761859 -0.541669 13 1 0 -2.356419 1.143466 -1.596067 14 1 0 -3.374354 1.132133 -0.108385 15 8 0 1.972846 2.217695 0.067500 16 6 0 1.482337 1.140826 -0.233911 17 6 0 0.275332 0.719403 -0.994740 18 8 0 2.173831 0.000207 0.216352 19 6 0 0.275484 -0.719600 -0.994639 20 1 0 -0.060048 1.322029 -1.845052 21 6 0 1.482634 -1.140628 -0.233818 22 1 0 -0.059870 -1.322436 -1.844805 23 8 0 1.973451 -2.217341 0.067642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572494 0.8462506 0.6455161 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 421.3253064390 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= 24.866692 Diff= 0.205D+02 RMSDP= 0.188D+00. It= 2 PL= 0.933D-01 DiagD=T ESCF= 0.626953 Diff=-0.242D+02 RMSDP= 0.800D-02. It= 3 PL= 0.392D-01 DiagD=F ESCF= -1.208385 Diff=-0.184D+01 RMSDP= 0.441D-02. It= 4 PL= 0.865D-02 DiagD=F ESCF= -1.613664 Diff=-0.405D+00 RMSDP= 0.667D-03. It= 5 PL= 0.319D-02 DiagD=F ESCF= -1.488444 Diff= 0.125D+00 RMSDP= 0.256D-03. It= 6 PL= 0.188D-02 DiagD=F ESCF= -1.489972 Diff=-0.153D-02 RMSDP= 0.228D-03. It= 7 PL= 0.285D-03 DiagD=F ESCF= -1.490795 Diff=-0.823D-03 RMSDP= 0.239D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= -1.490457 Diff= 0.338D-03 RMSDP= 0.116D-04. It= 9 PL= 0.632D-04 DiagD=F ESCF= -1.490459 Diff=-0.271D-05 RMSDP= 0.143D-04. It= 10 PL= 0.972D-05 DiagD=F ESCF= -1.490462 Diff=-0.272D-05 RMSDP= 0.191D-05. It= 11 PL= 0.677D-05 DiagD=F ESCF= -1.490461 Diff= 0.126D-05 RMSDP= 0.126D-05. It= 12 PL= 0.337D-05 DiagD=F ESCF= -1.490461 Diff=-0.262D-07 RMSDP= 0.184D-05. It= 13 PL= 0.850D-06 DiagD=F ESCF= -1.490461 Diff=-0.390D-07 RMSDP= 0.403D-06. It= 14 PL= 0.522D-06 DiagD=F ESCF= -1.490461 Diff= 0.140D-07 RMSDP= 0.289D-06. 3-point extrapolation. It= 15 PL= 0.365D-06 DiagD=F ESCF= -1.490461 Diff=-0.132D-08 RMSDP= 0.650D-06. It= 16 PL= 0.130D-05 DiagD=F ESCF= -1.490461 Diff=-0.862D-09 RMSDP= 0.347D-06. It= 17 PL= 0.372D-06 DiagD=F ESCF= -1.490461 Diff= 0.160D-08 RMSDP= 0.258D-06. It= 18 PL= 0.293D-06 DiagD=F ESCF= -1.490461 Diff=-0.103D-08 RMSDP= 0.637D-06. It= 19 PL= 0.103D-06 DiagD=F ESCF= -1.490461 Diff=-0.398D-08 RMSDP= 0.248D-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= 46 J= 44 Difference= 1.6646419407D-04 Max difference between analytic and numerical forces: I= 44 Difference= 1.1512215910D-04 Energy= -0.054774503022 NIter= 20. Dipole moment= -2.422101 -0.000270 -0.700071 ********************************************************************** 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 -- -1.54829 -1.45857 -1.43845 -1.36287 -1.22164 Alpha occ. eigenvalues -- -1.19518 -1.17705 -0.96999 -0.88598 -0.87584 Alpha occ. eigenvalues -- -0.83145 -0.80412 -0.67853 -0.65940 -0.65308 Alpha occ. eigenvalues -- -0.64232 -0.62747 -0.60055 -0.58107 -0.56924 Alpha occ. eigenvalues -- -0.55135 -0.54227 -0.53602 -0.52893 -0.52731 Alpha occ. eigenvalues -- -0.48225 -0.47426 -0.45767 -0.45141 -0.44568 Alpha occ. eigenvalues -- -0.42618 -0.42151 -0.36835 -0.35174 Alpha virt. eigenvalues -- -0.02978 -0.01677 0.02620 0.05897 0.06928 Alpha virt. eigenvalues -- 0.07188 0.09909 0.11013 0.11352 0.11574 Alpha virt. eigenvalues -- 0.11688 0.12605 0.13011 0.13538 0.14144 Alpha virt. eigenvalues -- 0.14377 0.14754 0.14952 0.15116 0.15508 Alpha virt. eigenvalues -- 0.15616 0.15935 0.17024 0.18107 0.18956 Alpha virt. eigenvalues -- 0.19990 0.23151 0.23521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.054894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.054893 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847010 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862702 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862702 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144547 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907397 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144543 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.907403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901256 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.269050 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.681031 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.215007 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258972 19 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.214996 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.836062 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.681033 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.836060 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.269047 Mulliken atomic charges: 1 1 C -0.151551 2 C -0.054894 3 C -0.054893 4 C -0.151550 5 H 0.152990 6 H 0.152985 7 H 0.137298 8 H 0.137298 9 C -0.144547 10 H 0.092603 11 H 0.098723 12 C -0.144543 13 H 0.092597 14 H 0.098744 15 O -0.269050 16 C 0.318969 17 C -0.215007 18 O -0.258972 19 C -0.214996 20 H 0.163938 21 C 0.318967 22 H 0.163940 23 O -0.269047 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001439 2 C 0.082404 3 C 0.082404 4 C 0.001435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.046779 10 H 0.000000 11 H 0.000000 12 C 0.046798 13 H 0.000000 14 H 0.000000 15 O -0.269050 16 C 0.318969 17 C -0.051069 18 O -0.258972 19 C -0.051057 20 H 0.000000 21 C 0.318967 22 H 0.000000 23 O -0.269047 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.185378 2 C 0.074488 3 C 0.074454 4 C -0.185365 5 H 0.145852 6 H 0.145841 7 H 0.076694 8 H 0.076683 9 C -0.063599 10 H 0.037932 11 H 0.050037 12 C -0.063607 13 H 0.037936 14 H 0.050057 15 O -0.721648 16 C 1.137718 17 C -0.237281 18 O -0.841702 19 C -0.237309 20 H 0.106247 21 C 1.137748 22 H 0.106251 23 O -0.721668 Sum of APT charges= 0.00038 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039526 2 C 0.151171 3 C 0.151148 4 C -0.039524 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.024370 10 H 0.000000 11 H 0.000000 12 C 0.024386 13 H 0.000000 14 H 0.000000 15 O -0.721648 16 C 1.137718 17 C -0.131034 18 O -0.841702 19 C -0.131058 20 H 0.000000 21 C 1.137748 22 H 0.000000 23 O -0.721668 Sum of APT charges= 0.00038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034787 -0.000022185 -0.000026358 2 6 0.011188166 -0.023504267 0.004289767 3 6 -0.002780683 -0.023505861 0.011682429 4 6 -0.000053335 -0.000014624 -0.000001085 5 1 0.000003602 0.000003885 0.000005147 6 1 0.000000670 0.000006377 0.000004412 7 1 -0.000002084 0.000008813 -0.000000240 8 1 0.000002210 0.000010107 0.000001351 9 6 0.000004350 0.000023605 -0.000010465 10 1 -0.000009532 -0.000002107 0.000001962 11 1 0.000008518 0.000001940 -0.000000770 12 6 0.000008012 -0.000029294 0.000016398 13 1 -0.000002789 -0.000001853 -0.000000271 14 1 0.000007794 -0.000000618 -0.000001284 15 8 0.000006438 0.000002617 -0.000003263 16 6 0.000002920 -0.000010908 0.000000215 17 6 -0.011220076 0.023520948 -0.004282453 18 8 0.000002547 0.000004491 0.000004206 19 6 0.002802610 0.023515885 -0.011677690 20 1 -0.000004466 0.000004163 -0.000001670 21 6 0.000001291 -0.000008036 -0.000001846 22 1 0.000004805 -0.000005626 -0.000000844 23 8 -0.000005754 0.000002549 0.000002352 ------------------------------------------------------------------- Cartesian Forces: Max 0.023520948 RMS 0.006355937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011584652 RMS 0.002266634 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04520 0.00160 0.00193 0.01000 0.01044 Eigenvalues --- 0.01225 0.01312 0.01804 0.02103 0.02201 Eigenvalues --- 0.02257 0.02476 0.02847 0.03451 0.03784 Eigenvalues --- 0.03899 0.04204 0.04339 0.04453 0.04498 Eigenvalues --- 0.06740 0.07748 0.08215 0.08429 0.08502 Eigenvalues --- 0.08721 0.09856 0.10369 0.10694 0.11051 Eigenvalues --- 0.11176 0.12351 0.13143 0.13345 0.17383 Eigenvalues --- 0.17645 0.19482 0.19641 0.25603 0.27995 Eigenvalues --- 0.30445 0.31693 0.31845 0.32282 0.32922 Eigenvalues --- 0.33683 0.35583 0.35733 0.36095 0.36304 Eigenvalues --- 0.37368 0.38504 0.39469 0.40524 0.41128 Eigenvalues --- 0.43413 0.44806 0.48613 0.50210 0.62883 Eigenvalues --- 0.71695 1.17457 1.186531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11256 0.08208 0.00245 0.15312 -0.01644 R6 R7 R8 R9 R10 1 -0.02524 0.39973 0.08740 -0.11256 -0.01645 R11 R12 R13 R14 R15 1 -0.02524 0.39977 0.08741 0.00245 0.15316 R16 R17 R18 R19 R20 1 0.22525 0.22521 0.00081 0.00281 0.00472 R21 R22 R23 R24 R25 1 0.16907 0.00081 0.00281 0.16906 -0.00144 R26 R27 R28 R29 R30 1 -0.00181 0.00462 -0.12107 -0.01210 0.00463 R31 R32 R33 A1 A2 1 -0.00181 -0.01211 -0.00144 0.01524 0.01727 A3 A4 A5 A6 A7 1 -0.03503 0.02791 0.06055 0.00991 0.02792 A8 A9 A10 A11 A12 1 0.06052 0.00990 0.01523 -0.03503 0.01728 A13 A14 A15 A16 A17 1 0.00828 -0.01380 0.01248 -0.00183 0.00289 A18 A19 A20 A21 A22 1 -0.00926 0.01249 0.00827 -0.01380 0.00289 A23 A24 A25 A26 A27 1 -0.00926 -0.00183 0.00780 0.00615 -0.01395 A28 A29 A30 A31 A32 1 0.02047 0.02844 0.05736 -0.01231 0.02047 A33 A34 A35 A36 A37 1 0.05736 0.02844 -0.01395 0.00614 0.00780 D1 D2 D3 D4 D5 1 0.07200 -0.13861 0.04767 -0.16295 0.00002 D6 D7 D8 D9 D10 1 -0.02062 0.02065 0.00001 0.13237 0.11365 D11 D12 D13 D14 D15 1 0.11908 -0.07741 -0.09613 -0.09070 -0.07205 D16 D17 D18 D19 D20 1 -0.04770 0.13860 0.16295 -0.11366 -0.11909 D21 D22 D23 D24 D25 1 -0.13239 0.09614 0.09071 0.07741 0.00001 D26 D27 D28 D29 D30 1 0.02175 0.01583 -0.02174 0.00000 -0.00592 D31 D32 D33 D34 D35 1 -0.01582 0.00592 0.00000 0.03435 -0.13398 D36 D37 D38 D39 D40 1 0.02556 -0.14277 -0.04902 -0.04206 0.00001 D41 D42 D43 D44 D45 1 -0.16366 0.16367 0.00000 0.04206 0.04902 D46 D47 D48 D49 1 -0.02557 -0.03435 0.14277 0.13399 RFO step: Lambda0=8.324521304D-03 Lambda=-2.28896418D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.02635722 RMS(Int)= 0.00072820 Iteration 2 RMS(Cart)= 0.00077970 RMS(Int)= 0.00037059 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68584 0.00373 0.00000 -0.02916 -0.02924 2.65659 R2 2.59540 -0.00054 0.00000 0.02129 0.02148 2.61688 R3 2.07849 -0.00001 0.00000 0.00105 0.00105 2.07954 R4 5.14113 -0.00611 0.00000 -0.00922 -0.00895 5.13219 R5 2.08260 0.00293 0.00000 0.00056 0.00071 2.08331 R6 2.82148 0.00340 0.00000 -0.00342 -0.00354 2.81794 R7 3.96843 -0.01158 0.00000 0.07060 0.07034 4.03876 R8 4.60254 -0.00001 0.00000 -0.02522 -0.02522 4.57731 R9 2.68579 0.00375 0.00000 -0.02914 -0.02922 2.65657 R10 2.08260 0.00293 0.00000 0.00056 0.00071 2.08331 R11 2.82151 0.00339 0.00000 -0.00344 -0.00356 2.81795 R12 3.96831 -0.01158 0.00000 0.07081 0.07055 4.03886 R13 4.60229 -0.00001 0.00000 -0.02501 -0.02501 4.57728 R14 2.07849 -0.00001 0.00000 0.00105 0.00105 2.07954 R15 5.14108 -0.00611 0.00000 -0.00913 -0.00886 5.13222 R16 4.76359 -0.00516 0.00000 0.04182 0.04155 4.80513 R17 4.76362 -0.00517 0.00000 0.04166 0.04139 4.80501 R18 2.12093 0.00000 0.00000 0.00013 0.00013 2.12105 R19 2.12635 0.00000 0.00000 0.00109 0.00109 2.12745 R20 2.88012 -0.00040 0.00000 -0.00133 -0.00125 2.87887 R21 5.13551 -0.00553 0.00000 0.01120 0.01144 5.14695 R22 2.12092 0.00000 0.00000 0.00013 0.00013 2.12105 R23 2.12635 0.00000 0.00000 0.00109 0.00109 2.12745 R24 5.13601 -0.00554 0.00000 0.01092 0.01116 5.14716 R25 2.30755 -0.00001 0.00000 -0.00030 -0.00030 2.30725 R26 2.81139 -0.00002 0.00000 -0.00005 0.00005 2.81144 R27 2.66036 0.00005 0.00000 0.00161 0.00133 2.66169 R28 2.71932 0.00086 0.00000 -0.03225 -0.03216 2.68716 R29 2.06894 0.00000 0.00000 -0.00236 -0.00236 2.06658 R30 2.66036 0.00005 0.00000 0.00162 0.00133 2.66169 R31 2.81139 -0.00002 0.00000 -0.00006 0.00004 2.81143 R32 2.06893 0.00001 0.00000 -0.00236 -0.00236 2.06657 R33 2.30755 -0.00001 0.00000 -0.00030 -0.00030 2.30725 A1 2.05534 -0.00036 0.00000 0.00468 0.00451 2.05985 A2 2.09499 0.00018 0.00000 0.00621 0.00612 2.10111 A3 2.12545 0.00013 0.00000 -0.01403 -0.01408 2.11138 A4 2.07927 -0.00029 0.00000 0.00899 0.00848 2.08775 A5 2.05979 -0.00111 0.00000 0.02119 0.02024 2.08003 A6 2.03327 -0.00043 0.00000 -0.00100 -0.00162 2.03165 A7 2.07930 -0.00029 0.00000 0.00898 0.00847 2.08777 A8 2.05989 -0.00111 0.00000 0.02116 0.02021 2.08010 A9 2.03320 -0.00043 0.00000 -0.00095 -0.00158 2.03162 A10 2.05538 -0.00036 0.00000 0.00466 0.00449 2.05987 A11 2.12544 0.00012 0.00000 -0.01403 -0.01407 2.11137 A12 2.09496 0.00019 0.00000 0.00623 0.00614 2.10110 A13 1.91529 0.00008 0.00000 0.00324 0.00328 1.91857 A14 1.88482 0.00005 0.00000 -0.00499 -0.00493 1.87989 A15 1.97469 -0.00021 0.00000 0.00390 0.00372 1.97841 A16 1.86140 -0.00003 0.00000 -0.00208 -0.00209 1.85930 A17 1.91773 -0.00028 0.00000 0.00092 0.00109 1.91881 A18 1.90618 0.00040 0.00000 -0.00148 -0.00157 1.90461 A19 1.97460 -0.00019 0.00000 0.00395 0.00377 1.97838 A20 1.91532 0.00007 0.00000 0.00323 0.00326 1.91858 A21 1.88481 0.00005 0.00000 -0.00499 -0.00493 1.87988 A22 1.91758 -0.00027 0.00000 0.00101 0.00118 1.91876 A23 1.90639 0.00038 0.00000 -0.00161 -0.00170 1.90469 A24 1.86142 -0.00003 0.00000 -0.00208 -0.00210 1.85932 A25 2.34891 -0.00001 0.00000 0.00227 0.00215 2.35106 A26 2.02446 -0.00002 0.00000 0.00188 0.00175 2.02621 A27 1.90982 0.00003 0.00000 -0.00415 -0.00390 1.90591 A28 1.85787 -0.00011 0.00000 0.00562 0.00546 1.86333 A29 2.08265 0.00004 0.00000 0.01530 0.01360 2.09625 A30 2.15377 0.00005 0.00000 0.02861 0.02717 2.18094 A31 1.88929 0.00015 0.00000 -0.00290 -0.00308 1.88621 A32 1.85784 -0.00010 0.00000 0.00564 0.00548 1.86333 A33 2.15380 0.00004 0.00000 0.02862 0.02717 2.18097 A34 2.08269 0.00004 0.00000 0.01528 0.01358 2.09627 A35 1.90983 0.00003 0.00000 -0.00416 -0.00391 1.90592 A36 2.02445 -0.00002 0.00000 0.00188 0.00175 2.02620 A37 2.34890 -0.00001 0.00000 0.00229 0.00216 2.35106 D1 -2.97548 -0.00139 0.00000 0.01465 0.01476 -2.96071 D2 0.67114 0.00261 0.00000 -0.04670 -0.04696 0.62418 D3 0.03800 -0.00179 0.00000 -0.01339 -0.01334 0.02467 D4 -2.59856 0.00220 0.00000 -0.07475 -0.07506 -2.67362 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 3.01110 -0.00041 0.00000 -0.02694 -0.02667 2.98443 D7 -3.01111 0.00041 0.00000 0.02697 0.02671 -2.98440 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 -0.64179 -0.00253 0.00000 0.04458 0.04485 -0.59694 D10 -2.79017 -0.00210 0.00000 0.03807 0.03818 -2.75199 D11 1.47038 -0.00214 0.00000 0.04160 0.04167 1.51205 D12 2.99162 0.00131 0.00000 -0.01783 -0.01758 2.97403 D13 0.84324 0.00175 0.00000 -0.02434 -0.02426 0.81898 D14 -1.17939 0.00171 0.00000 -0.02081 -0.02076 -1.20015 D15 2.97564 0.00138 0.00000 -0.01481 -0.01492 2.96073 D16 -0.03783 0.00179 0.00000 0.01324 0.01319 -0.02464 D17 -0.67088 -0.00262 0.00000 0.04659 0.04684 -0.62404 D18 2.59883 -0.00221 0.00000 0.07463 0.07494 2.67378 D19 2.78966 0.00209 0.00000 -0.03798 -0.03808 2.75158 D20 -1.47092 0.00213 0.00000 -0.04149 -0.04156 -1.51249 D21 0.64104 0.00254 0.00000 -0.04434 -0.04461 0.59644 D22 -0.84363 -0.00175 0.00000 0.02445 0.02437 -0.81926 D23 1.17898 -0.00171 0.00000 0.02093 0.02088 1.19986 D24 -2.99224 -0.00130 0.00000 0.01808 0.01784 -2.97440 D25 0.00047 -0.00001 0.00000 -0.00014 -0.00014 0.00032 D26 2.14759 -0.00025 0.00000 0.00760 0.00768 2.15528 D27 -2.09945 -0.00021 0.00000 0.00473 0.00484 -2.09461 D28 -2.14680 0.00024 0.00000 -0.00780 -0.00789 -2.15468 D29 0.00033 0.00000 0.00000 -0.00006 -0.00006 0.00027 D30 2.03647 0.00004 0.00000 -0.00292 -0.00290 2.03357 D31 2.10031 0.00021 0.00000 -0.00496 -0.00507 2.09524 D32 -2.03575 -0.00004 0.00000 0.00278 0.00276 -2.03300 D33 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00030 D34 3.13403 0.00000 0.00000 -0.00208 -0.00206 3.13197 D35 0.59438 0.00001 0.00000 -0.08102 -0.08107 0.51331 D36 -0.00916 0.00000 0.00000 0.00204 0.00205 -0.00711 D37 -2.54882 0.00001 0.00000 -0.07690 -0.07696 -2.62577 D38 -3.12780 0.00000 0.00000 -0.00019 -0.00021 -3.12801 D39 0.01506 0.00000 0.00000 -0.00345 -0.00346 0.01160 D40 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D41 -2.50900 0.00002 0.00000 -0.07667 -0.07741 -2.58640 D42 2.50881 -0.00002 0.00000 0.07678 0.07752 2.58633 D43 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D44 -0.01510 0.00000 0.00000 0.00349 0.00350 -0.01160 D45 3.12776 -0.00001 0.00000 0.00022 0.00024 3.12800 D46 0.00927 0.00000 0.00000 -0.00213 -0.00215 0.00712 D47 -3.13392 0.00000 0.00000 0.00200 0.00197 -3.13195 D48 2.54898 -0.00001 0.00000 0.07681 0.07687 2.62585 D49 -0.59421 -0.00001 0.00000 0.08094 0.08099 -0.51322 Item Value Threshold Converged? Maximum Force 0.011585 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.141111 0.001800 NO RMS Displacement 0.026362 0.001200 NO Predicted change in Energy= 2.791554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000671 -0.019510 0.010839 2 6 0 -0.007299 0.019330 1.416095 3 6 0 2.386915 0.019399 0.155775 4 6 0 1.224720 -0.019462 -0.634196 5 1 0 -0.933513 -0.196329 -0.545505 6 1 0 1.294141 -0.196235 -1.718129 7 1 0 3.370121 -0.151680 -0.312642 8 1 0 -0.949985 -0.151836 1.961461 9 6 0 2.382639 0.815374 1.416755 10 1 0 3.180159 0.437551 2.110313 11 1 0 2.661532 1.874058 1.154412 12 6 0 1.034509 0.815544 2.126259 13 1 0 1.154671 0.438063 3.176438 14 1 0 0.660341 1.874248 2.207252 15 8 0 -1.154646 -3.133958 1.095129 16 6 0 0.005584 -2.770421 0.983730 17 6 0 0.903791 -1.881504 1.768874 18 8 0 0.710522 -3.279191 -0.124468 19 6 0 2.162070 -1.881536 1.106470 20 1 0 0.763894 -1.775442 2.848279 21 6 0 2.023146 -2.770476 -0.078382 22 1 0 3.131127 -1.775441 1.602048 23 8 0 2.771665 -3.134082 -0.971808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405808 0.000000 3 C 2.392298 2.705674 0.000000 4 C 1.384794 2.392293 1.405795 0.000000 5 H 1.100444 2.179966 3.400525 2.167283 0.000000 6 H 2.167279 3.400525 2.179947 1.100445 2.517437 7 H 3.388857 3.797992 1.102441 2.173390 4.310160 8 H 2.173392 1.102442 3.797990 3.388849 2.507415 9 C 2.890294 2.519026 1.491196 2.498825 3.983826 10 H 3.838538 3.288881 2.150420 3.400725 4.937354 11 H 3.461312 3.260544 2.124252 2.974720 4.483365 12 C 2.498782 1.491192 2.519058 2.890246 3.469195 13 H 3.400765 2.150423 3.289090 3.838641 4.314606 14 H 2.974472 2.124239 3.260380 3.460995 3.795435 15 O 3.493870 3.370853 4.834118 4.283927 3.371979 16 C 2.917888 2.823087 3.760232 3.416395 3.137899 17 C 2.715835 2.137221 2.900893 3.056949 3.401742 18 O 3.339106 3.710640 3.710732 3.339170 3.519114 19 C 3.056959 2.900918 2.137272 2.715854 3.892502 20 H 3.423292 2.422210 3.620116 3.927272 4.110056 21 C 3.416374 3.760211 2.823218 2.917960 3.947945 22 H 3.927264 3.620153 2.422191 3.423250 4.860749 23 O 4.283924 4.834122 3.371042 3.493978 4.747680 6 7 8 9 10 6 H 0.000000 7 H 2.507404 0.000000 8 H 4.310157 4.882096 0.000000 9 C 3.469247 2.213849 3.512632 0.000000 10 H 4.314593 2.500797 4.174640 1.122413 0.000000 11 H 3.795702 2.599607 4.218842 1.125796 1.801742 12 C 3.983769 3.512668 2.213865 1.523434 2.178749 13 H 4.937466 4.174888 2.500745 2.178704 2.288935 14 H 4.482991 4.218667 2.599726 2.170808 2.902237 15 O 4.747756 5.599045 3.112148 5.311596 5.707609 16 C 3.948019 4.456287 2.953990 4.323868 4.651688 17 C 3.892517 3.661664 2.542701 3.095825 3.267483 18 O 3.519231 4.109769 4.109590 4.683675 4.990744 19 C 3.401749 2.542767 3.661660 2.723647 2.724402 20 H 4.860776 4.406863 2.521889 3.373711 3.358612 21 C 3.137983 2.954202 4.456202 3.901665 4.052222 22 H 4.109986 2.521855 4.406898 2.703126 2.271138 23 O 3.372094 3.112454 5.598976 4.631931 4.735282 11 12 13 14 15 11 H 0.000000 12 C 2.170747 0.000000 13 H 2.901947 1.122411 0.000000 14 H 2.261247 1.125796 1.801752 0.000000 15 O 6.296582 4.631867 4.735412 5.441793 0.000000 16 C 5.352978 3.901692 4.052498 4.847542 1.220943 17 C 4.191832 2.723762 2.724807 3.789079 2.501946 18 O 5.656672 4.683758 4.991115 5.656622 2.233240 19 C 3.788963 3.096062 3.268051 4.191995 3.545320 20 H 4.448490 2.703286 2.271564 3.707004 2.932558 21 C 4.847578 4.324047 4.652185 5.353019 3.406993 22 H 3.706715 3.373990 3.359268 4.448740 4.524421 23 O 5.441912 5.311805 5.708138 6.296624 4.437132 16 17 18 19 20 16 C 0.000000 17 C 1.487750 0.000000 18 O 1.408505 2.361276 0.000000 19 C 2.335726 1.421986 2.361279 0.000000 20 H 2.245342 1.093589 3.331866 2.236080 0.000000 21 C 2.280052 2.335718 1.408508 1.487746 3.337836 22 H 3.337862 2.236092 3.331884 1.093584 2.675236 23 O 3.406990 3.545312 2.233238 2.501943 4.524391 21 22 23 21 C 0.000000 22 H 2.245342 0.000000 23 O 1.220943 2.932551 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 -0.867096 0.692362 1.446053 2 6 0 -1.295075 1.352793 0.281166 3 6 0 -1.295069 -1.352881 0.281188 4 6 0 -0.867109 -0.692432 1.446057 5 1 0 -0.407081 1.258685 2.269850 6 1 0 -0.407109 -1.258752 2.269865 7 1 0 -1.146399 -2.441094 0.185977 8 1 0 -1.146376 2.441002 0.185936 9 6 0 -2.401652 -0.761753 -0.524857 10 1 0 -2.353730 -1.144403 -1.578941 11 1 0 -3.374089 -1.130768 -0.094032 12 6 0 -2.401809 0.761680 -0.524673 13 1 0 -2.354249 1.144532 -1.578699 14 1 0 -3.374163 1.130478 -0.093476 15 8 0 1.955408 2.218642 0.063638 16 6 0 1.471122 1.140067 -0.241066 17 6 0 0.276578 0.710949 -1.017161 18 8 0 2.159630 0.000089 0.217511 19 6 0 0.276658 -0.711037 -1.017135 20 1 0 -0.104705 1.337526 -1.828309 21 6 0 1.471251 -1.139985 -0.241030 22 1 0 -0.104604 -1.337709 -1.828213 23 8 0 1.955675 -2.218490 0.063699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569444 0.8545652 0.6498873 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 422.1519902462 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= 12.558840 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.401357 Diff=-0.130D+02 RMSDP= 0.525D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.301158 Diff=-0.900D+00 RMSDP= 0.261D-02. It= 4 PL= 0.384D-02 DiagD=F ESCF= -1.451809 Diff=-0.151D+00 RMSDP= 0.531D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.412954 Diff= 0.389D-01 RMSDP= 0.351D-03. It= 6 PL= 0.691D-03 DiagD=F ESCF= -1.415048 Diff=-0.209D-02 RMSDP= 0.524D-03. It= 7 PL= 0.197D-03 DiagD=F ESCF= -1.418191 Diff=-0.314D-02 RMSDP= 0.122D-03. It= 8 PL= 0.188D-03 DiagD=F ESCF= -1.417100 Diff= 0.109D-02 RMSDP= 0.924D-04. 3-point extrapolation. It= 9 PL= 0.133D-03 DiagD=F ESCF= -1.417235 Diff=-0.135D-03 RMSDP= 0.239D-03. It= 10 PL= 0.525D-03 DiagD=F ESCF= -1.417294 Diff=-0.591D-04 RMSDP= 0.107D-03. It= 11 PL= 0.143D-03 DiagD=F ESCF= -1.417176 Diff= 0.118D-03 RMSDP= 0.803D-04. It= 12 PL= 0.113D-03 DiagD=F ESCF= -1.417279 Diff=-0.102D-03 RMSDP= 0.265D-03. It= 13 PL= 0.192D-04 DiagD=F ESCF= -1.417901 Diff=-0.623D-03 RMSDP= 0.495D-05. It= 14 PL= 0.124D-04 DiagD=F ESCF= -1.417414 Diff= 0.487D-03 RMSDP= 0.338D-05. It= 15 PL= 0.654D-05 DiagD=F ESCF= -1.417414 Diff=-0.182D-06 RMSDP= 0.370D-05. It= 16 PL= 0.338D-05 DiagD=F ESCF= -1.417414 Diff=-0.175D-06 RMSDP= 0.145D-05. It= 17 PL= 0.198D-05 DiagD=F ESCF= -1.417414 Diff= 0.115D-07 RMSDP= 0.109D-05. 3-point extrapolation. It= 18 PL= 0.145D-05 DiagD=F ESCF= -1.417414 Diff=-0.189D-07 RMSDP= 0.254D-05. It= 19 PL= 0.543D-05 DiagD=F ESCF= -1.417414 Diff=-0.105D-07 RMSDP= 0.129D-05. It= 20 PL= 0.159D-05 DiagD=F ESCF= -1.417414 Diff= 0.204D-07 RMSDP= 0.968D-06. It= 21 PL= 0.129D-05 DiagD=F ESCF= -1.417414 Diff=-0.149D-07 RMSDP= 0.270D-05. It= 22 PL= 0.482D-06 DiagD=F ESCF= -1.417414 Diff=-0.677D-07 RMSDP= 0.698D-07. Energy= -0.052090040219 NIter= 23. Dipole moment= -2.363328 -0.000118 -0.731607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249944 -0.000117649 0.001190606 2 6 0.004615434 -0.010479509 0.001755893 3 6 -0.001160635 -0.010482352 0.004811747 4 6 0.001685228 -0.000115496 -0.000361969 5 1 -0.000035995 0.000101921 0.000037329 6 1 0.000050750 0.000103027 -0.000009169 7 1 -0.000161436 0.000060283 0.000054724 8 1 0.000137284 0.000061014 -0.000101182 9 6 -0.000001409 0.000096264 0.000008010 10 1 -0.000024080 0.000000271 0.000009911 11 1 0.000008897 -0.000021006 -0.000002547 12 6 0.000015214 0.000073370 0.000011399 13 1 0.000018212 0.000000024 -0.000011830 14 1 -0.000001897 -0.000021961 0.000003543 15 8 0.000108805 -0.000014080 0.000045112 16 6 -0.000396287 -0.000202658 -0.000090745 17 6 -0.004422771 0.010411747 -0.002070643 18 8 -0.000018398 -0.000031378 -0.000035675 19 6 0.000789400 0.010411405 -0.004820992 20 1 -0.000081467 0.000193453 -0.000059489 21 6 0.000150447 -0.000202229 -0.000379861 22 1 -0.000001107 0.000189406 -0.000098871 23 8 -0.000024244 -0.000013869 0.000114700 ------------------------------------------------------------------- Cartesian Forces: Max 0.010482352 RMS 0.002796804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004828001 RMS 0.000965762 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04938 0.00160 0.00193 0.01018 0.01044 Eigenvalues --- 0.01235 0.01312 0.01804 0.02113 0.02212 Eigenvalues --- 0.02257 0.02468 0.02846 0.03451 0.03784 Eigenvalues --- 0.03896 0.04204 0.04338 0.04452 0.04498 Eigenvalues --- 0.06736 0.07745 0.08193 0.08417 0.08497 Eigenvalues --- 0.08720 0.09846 0.10352 0.10688 0.11037 Eigenvalues --- 0.11168 0.12361 0.13142 0.13343 0.17383 Eigenvalues --- 0.17639 0.19476 0.19637 0.25594 0.27968 Eigenvalues --- 0.30444 0.31693 0.31845 0.32281 0.32920 Eigenvalues --- 0.33680 0.35557 0.35732 0.36094 0.36304 Eigenvalues --- 0.37357 0.38484 0.39426 0.40523 0.41124 Eigenvalues --- 0.43409 0.44801 0.48599 0.50196 0.62874 Eigenvalues --- 0.71609 1.17457 1.186531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11754 0.09112 0.00217 0.14938 -0.01637 R6 R7 R8 R9 R10 1 -0.02457 0.39670 0.07778 -0.11754 -0.01637 R11 R12 R13 R14 R15 1 -0.02457 0.39671 0.07777 0.00217 0.14940 R16 R17 R18 R19 R20 1 0.22452 0.22451 0.00069 0.00261 0.00525 R21 R22 R23 R24 R25 1 0.16799 0.00069 0.00262 0.16799 -0.00194 R26 R27 R28 R29 R30 1 0.00089 0.00377 -0.12481 -0.01128 0.00377 R31 R32 R33 A1 A2 1 0.00089 -0.01129 -0.00194 0.01441 0.01873 A3 A4 A5 A6 A7 1 -0.03588 0.02504 0.05458 0.00513 0.02504 A8 A9 A10 A11 A12 1 0.05455 0.00512 0.01441 -0.03588 0.01873 A13 A14 A15 A16 A17 1 0.00880 -0.01424 0.01207 -0.00183 0.00338 A18 A19 A20 A21 A22 1 -0.00960 0.01208 0.00879 -0.01424 0.00338 A23 A24 A25 A26 A27 1 -0.00960 -0.00183 0.00732 0.00644 -0.01375 A28 A29 A30 A31 A32 1 0.02048 0.02060 0.05212 -0.01288 0.02048 A33 A34 A35 A36 A37 1 0.05212 0.02059 -0.01374 0.00644 0.00732 D1 D2 D3 D4 D5 1 0.07216 -0.14105 0.04934 -0.16387 0.00002 D6 D7 D8 D9 D10 1 -0.01780 0.01783 0.00001 0.13471 0.11493 D11 D12 D13 D14 D15 1 0.12037 -0.07624 -0.09602 -0.09058 -0.07218 D16 D17 D18 D19 D20 1 -0.04935 0.14103 0.16386 -0.11493 -0.12036 D21 D22 D23 D24 D25 1 -0.13470 0.09602 0.09059 0.07624 0.00000 D26 D27 D28 D29 D30 1 0.02274 0.01691 -0.02275 -0.00001 -0.00584 D31 D32 D33 D34 D35 1 -0.01693 0.00582 -0.00001 0.03354 -0.13734 D36 D37 D38 D39 D40 1 0.02660 -0.14428 -0.04905 -0.04354 0.00000 D41 D42 D43 D44 D45 1 -0.16869 0.16870 0.00000 0.04355 0.04905 D46 D47 D48 D49 1 -0.02660 -0.03355 0.14428 0.13733 RFO step: Lambda0=1.552045552D-03 Lambda=-5.18750561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01823446 RMS(Int)= 0.00039904 Iteration 2 RMS(Cart)= 0.00042030 RMS(Int)= 0.00020892 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65659 0.00108 0.00000 -0.02413 -0.02418 2.63241 R2 2.61688 0.00125 0.00000 0.02071 0.02080 2.63769 R3 2.07954 0.00000 0.00000 0.00055 0.00055 2.08008 R4 5.13219 -0.00275 0.00000 -0.01357 -0.01342 5.11877 R5 2.08331 0.00099 0.00000 -0.00014 -0.00006 2.08325 R6 2.81794 0.00156 0.00000 -0.00198 -0.00204 2.81590 R7 4.03876 -0.00483 0.00000 0.04788 0.04773 4.08649 R8 4.57731 -0.00042 0.00000 -0.03493 -0.03493 4.54238 R9 2.65657 0.00109 0.00000 -0.02409 -0.02414 2.63243 R10 2.08331 0.00099 0.00000 -0.00013 -0.00005 2.08326 R11 2.81795 0.00156 0.00000 -0.00197 -0.00204 2.81591 R12 4.03886 -0.00483 0.00000 0.04759 0.04744 4.08630 R13 4.57728 -0.00042 0.00000 -0.03501 -0.03501 4.54227 R14 2.07954 0.00000 0.00000 0.00054 0.00054 2.08008 R15 5.13222 -0.00275 0.00000 -0.01371 -0.01355 5.11867 R16 4.80513 -0.00211 0.00000 0.03004 0.02989 4.83503 R17 4.80501 -0.00211 0.00000 0.03029 0.03014 4.83515 R18 2.12105 -0.00001 0.00000 0.00004 0.00004 2.12109 R19 2.12745 -0.00002 0.00000 0.00066 0.00066 2.12810 R20 2.87887 -0.00009 0.00000 -0.00076 -0.00071 2.87816 R21 5.14695 -0.00247 0.00000 0.00558 0.00572 5.15266 R22 2.12105 -0.00001 0.00000 0.00004 0.00004 2.12109 R23 2.12745 -0.00002 0.00000 0.00066 0.00066 2.12811 R24 5.14716 -0.00247 0.00000 0.00546 0.00559 5.15275 R25 2.30725 -0.00010 0.00000 -0.00057 -0.00057 2.30668 R26 2.81144 0.00031 0.00000 0.00160 0.00166 2.81310 R27 2.66169 0.00013 0.00000 0.00094 0.00077 2.66246 R28 2.68716 0.00017 0.00000 -0.02566 -0.02560 2.66156 R29 2.06658 0.00017 0.00000 -0.00163 -0.00163 2.06495 R30 2.66169 0.00013 0.00000 0.00092 0.00076 2.66245 R31 2.81143 0.00031 0.00000 0.00163 0.00169 2.81312 R32 2.06657 0.00017 0.00000 -0.00162 -0.00162 2.06496 R33 2.30725 -0.00009 0.00000 -0.00057 -0.00057 2.30668 A1 2.05985 -0.00022 0.00000 0.00326 0.00317 2.06301 A2 2.10111 0.00007 0.00000 0.00545 0.00543 2.10654 A3 2.11138 0.00014 0.00000 -0.01100 -0.01100 2.10038 A4 2.08775 -0.00009 0.00000 0.00624 0.00600 2.09375 A5 2.08003 -0.00048 0.00000 0.01396 0.01346 2.09349 A6 2.03165 -0.00012 0.00000 -0.00214 -0.00244 2.02921 A7 2.08777 -0.00009 0.00000 0.00621 0.00597 2.09374 A8 2.08010 -0.00048 0.00000 0.01388 0.01338 2.09348 A9 2.03162 -0.00012 0.00000 -0.00213 -0.00243 2.02919 A10 2.05987 -0.00022 0.00000 0.00324 0.00315 2.06301 A11 2.11137 0.00013 0.00000 -0.01099 -0.01099 2.10038 A12 2.10110 0.00007 0.00000 0.00546 0.00544 2.10654 A13 1.91857 0.00002 0.00000 0.00271 0.00273 1.92130 A14 1.87989 -0.00002 0.00000 -0.00406 -0.00403 1.87587 A15 1.97841 0.00001 0.00000 0.00300 0.00290 1.98132 A16 1.85930 0.00000 0.00000 -0.00153 -0.00154 1.85776 A17 1.91881 -0.00020 0.00000 0.00048 0.00057 1.91939 A18 1.90461 0.00019 0.00000 -0.00101 -0.00106 1.90354 A19 1.97838 0.00002 0.00000 0.00303 0.00294 1.98132 A20 1.91858 0.00001 0.00000 0.00270 0.00271 1.92129 A21 1.87988 -0.00002 0.00000 -0.00405 -0.00402 1.87586 A22 1.91876 -0.00020 0.00000 0.00054 0.00063 1.91939 A23 1.90469 0.00018 0.00000 -0.00109 -0.00115 1.90354 A24 1.85932 0.00000 0.00000 -0.00155 -0.00156 1.85776 A25 2.35106 0.00000 0.00000 0.00136 0.00128 2.35234 A26 2.02621 0.00004 0.00000 0.00180 0.00172 2.02793 A27 1.90591 -0.00004 0.00000 -0.00317 -0.00303 1.90289 A28 1.86333 0.00000 0.00000 0.00426 0.00416 1.86749 A29 2.09625 -0.00001 0.00000 0.00815 0.00716 2.10341 A30 2.18094 -0.00005 0.00000 0.02034 0.01952 2.20047 A31 1.88621 0.00008 0.00000 -0.00214 -0.00224 1.88398 A32 1.86333 0.00000 0.00000 0.00425 0.00415 1.86748 A33 2.18097 -0.00005 0.00000 0.02030 0.01949 2.20046 A34 2.09627 -0.00002 0.00000 0.00811 0.00712 2.10339 A35 1.90592 -0.00004 0.00000 -0.00318 -0.00303 1.90289 A36 2.02620 0.00004 0.00000 0.00181 0.00174 2.02794 A37 2.35106 0.00000 0.00000 0.00135 0.00127 2.35233 D1 -2.96071 -0.00060 0.00000 0.00941 0.00948 -2.95124 D2 0.62418 0.00116 0.00000 -0.03520 -0.03534 0.58885 D3 0.02467 -0.00073 0.00000 -0.00795 -0.00792 0.01675 D4 -2.67362 0.00103 0.00000 -0.05257 -0.05273 -2.72635 D5 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D6 2.98443 -0.00013 0.00000 -0.01590 -0.01577 2.96865 D7 -2.98440 0.00013 0.00000 0.01594 0.01581 -2.96859 D8 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D9 -0.59694 -0.00117 0.00000 0.03364 0.03378 -0.56316 D10 -2.75199 -0.00094 0.00000 0.02870 0.02875 -2.72324 D11 1.51205 -0.00094 0.00000 0.03137 0.03140 1.54346 D12 2.97403 0.00052 0.00000 -0.01150 -0.01134 2.96269 D13 0.81898 0.00075 0.00000 -0.01643 -0.01637 0.80261 D14 -1.20015 0.00075 0.00000 -0.01377 -0.01372 -1.21388 D15 2.96073 0.00060 0.00000 -0.00936 -0.00942 2.95131 D16 -0.02464 0.00073 0.00000 0.00800 0.00797 -0.01668 D17 -0.62404 -0.00116 0.00000 0.03504 0.03517 -0.58887 D18 2.67378 -0.00103 0.00000 0.05240 0.05256 2.72633 D19 2.75158 0.00094 0.00000 -0.02836 -0.02841 2.72317 D20 -1.51249 0.00094 0.00000 -0.03100 -0.03104 -1.54353 D21 0.59644 0.00118 0.00000 -0.03320 -0.03335 0.56309 D22 -0.81926 -0.00075 0.00000 0.01655 0.01650 -0.80276 D23 1.19986 -0.00075 0.00000 0.01391 0.01386 1.21372 D24 -2.97440 -0.00051 0.00000 0.01171 0.01156 -2.96284 D25 0.00032 0.00000 0.00000 -0.00028 -0.00027 0.00005 D26 2.15528 -0.00012 0.00000 0.00584 0.00589 2.16117 D27 -2.09461 -0.00012 0.00000 0.00365 0.00371 -2.09090 D28 -2.15468 0.00012 0.00000 -0.00634 -0.00639 -2.16107 D29 0.00027 0.00000 0.00000 -0.00022 -0.00022 0.00005 D30 2.03357 0.00000 0.00000 -0.00241 -0.00240 2.03117 D31 2.09524 0.00012 0.00000 -0.00418 -0.00424 2.09100 D32 -2.03300 0.00000 0.00000 0.00194 0.00193 -2.03107 D33 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D34 3.13197 -0.00009 0.00000 -0.00552 -0.00553 3.12644 D35 0.51331 0.00004 0.00000 -0.06609 -0.06608 0.44724 D36 -0.00711 -0.00001 0.00000 0.00081 0.00080 -0.00631 D37 -2.62577 0.00011 0.00000 -0.05977 -0.05974 -2.68552 D38 -3.12801 0.00008 0.00000 0.00365 0.00366 -3.12435 D39 0.01160 0.00002 0.00000 -0.00135 -0.00135 0.01025 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -2.58640 0.00012 0.00000 -0.05913 -0.05959 -2.64599 D42 2.58633 -0.00011 0.00000 0.05930 0.05976 2.64609 D43 -0.00007 0.00000 0.00000 0.00016 0.00017 0.00009 D44 -0.01160 -0.00002 0.00000 0.00136 0.00135 -0.01025 D45 3.12800 -0.00008 0.00000 -0.00364 -0.00365 3.12434 D46 0.00712 0.00001 0.00000 -0.00082 -0.00082 0.00630 D47 -3.13195 0.00009 0.00000 0.00550 0.00551 -3.12644 D48 2.62585 -0.00011 0.00000 0.05960 0.05958 2.68543 D49 -0.51322 -0.00004 0.00000 0.06592 0.06591 -0.44731 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.092491 0.001800 NO RMS Displacement 0.018238 0.001200 NO Predicted change in Energy= 5.348817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001544 -0.031956 0.020969 2 6 0 -0.013075 0.033614 1.412389 3 6 0 2.387150 0.033559 0.148984 4 6 0 1.233599 -0.031964 -0.629177 5 1 0 -0.924784 -0.245193 -0.539182 6 1 0 1.294469 -0.245179 -1.707344 7 1 0 3.372801 -0.144591 -0.311525 8 1 0 -0.950632 -0.144582 1.964241 9 6 0 2.384020 0.811748 1.419756 10 1 0 3.180564 0.425806 2.109988 11 1 0 2.667086 1.872191 1.167699 12 6 0 1.036259 0.811807 2.129149 13 1 0 1.154276 0.425944 3.176544 14 1 0 0.668280 1.872276 2.219706 15 8 0 -1.158589 -3.119729 1.089174 16 6 0 0.002630 -2.760679 0.976841 17 6 0 0.911754 -1.888223 1.769514 18 8 0 0.703457 -3.261888 -0.137908 19 6 0 2.158046 -1.888221 1.113424 20 1 0 0.748225 -1.743893 2.840250 21 6 0 2.019126 -2.760681 -0.084724 22 1 0 3.133324 -1.743971 1.584679 23 8 0 2.768991 -3.119730 -0.978453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393012 0.000000 3 C 2.393018 2.712429 0.000000 4 C 1.395803 2.393008 1.393021 0.000000 5 H 1.100732 2.171998 3.394139 2.170756 0.000000 6 H 2.170755 3.394132 2.172004 1.100732 2.507924 7 H 3.392556 3.803655 1.102413 2.165589 4.304786 8 H 2.165585 1.102410 3.803641 3.392545 2.505577 9 C 2.891255 2.520240 1.490118 2.496687 3.987824 10 H 3.833974 3.292383 2.151489 3.391645 4.931757 11 H 3.473090 3.259371 2.120546 2.984872 4.505362 12 C 2.496676 1.490110 2.520245 2.891238 3.476050 13 H 3.391643 2.151481 3.292425 3.833990 4.310398 14 H 2.984830 2.120538 3.259338 3.473017 3.825309 15 O 3.466145 3.370496 4.837297 4.267269 3.311973 16 C 2.891304 2.828078 3.765507 3.397126 3.079950 17 C 2.708736 2.162477 2.914816 3.050082 3.376759 18 O 3.309793 3.711762 3.711751 3.309804 3.451469 19 C 3.050083 2.914892 2.162377 2.708681 3.864517 20 H 3.382488 2.403725 3.617779 3.899130 4.057785 21 C 3.397089 3.765537 2.828044 2.891259 3.898822 22 H 3.899176 3.617916 2.403665 3.382467 4.819269 23 O 4.267207 4.837313 3.370481 3.466082 4.701053 6 7 8 9 10 6 H 0.000000 7 H 2.505572 0.000000 8 H 4.304781 4.885815 0.000000 9 C 3.476057 2.211246 3.511543 0.000000 10 H 4.310407 2.495203 4.172933 1.122432 0.000000 11 H 3.825338 2.598759 4.217788 1.126144 1.801000 12 C 3.987803 3.511555 2.211246 1.523056 2.178855 13 H 4.931777 4.173007 2.495159 2.178857 2.289843 14 H 4.505269 4.217738 2.598818 2.169885 2.901014 15 O 4.701175 5.598830 3.108133 5.302440 5.695712 16 C 3.898902 4.456664 2.954257 4.316181 4.640794 17 C 3.864532 3.664387 2.558650 3.095115 3.258550 18 O 3.451516 4.107686 4.107632 4.673876 4.978773 19 C 3.376698 2.558585 3.664430 2.726671 2.719082 20 H 4.819247 4.402256 2.492249 3.350362 3.340232 21 C 3.079898 2.954285 4.456646 3.893437 4.039727 22 H 4.057731 2.492179 4.402364 2.668399 2.232960 23 O 3.311879 3.108188 5.598799 4.621269 4.720030 11 12 13 14 15 11 H 0.000000 12 C 2.169885 0.000000 13 H 2.900980 1.122432 0.000000 14 H 2.258748 1.126145 1.801002 0.000000 15 O 6.289772 4.621243 4.719985 5.434673 0.000000 16 C 5.347826 3.893438 4.039746 4.842734 1.220642 17 C 4.193338 2.726720 2.719176 3.795169 2.503157 18 O 5.649710 4.673896 4.978849 5.649710 2.234537 19 C 3.795098 3.095199 3.258738 4.193400 3.537975 20 H 4.422162 2.668376 2.232971 3.669897 2.931746 21 C 4.842718 4.316240 4.640949 5.347847 3.406586 22 H 3.669861 3.350542 3.340538 4.422323 4.534176 23 O 5.434669 5.302503 5.695885 6.289780 4.438577 16 17 18 19 20 16 C 0.000000 17 C 1.488629 0.000000 18 O 1.408912 2.359789 0.000000 19 C 2.329303 1.408438 2.359793 0.000000 20 H 2.249902 1.092725 3.343014 2.233910 0.000000 21 C 2.278854 2.329303 1.408908 1.488638 3.347315 22 H 3.347298 2.233908 3.342997 1.092729 2.695395 23 O 3.406588 3.537974 2.234537 2.503162 4.534194 21 22 23 21 C 0.000000 22 H 2.249898 0.000000 23 O 1.220642 2.931740 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 -0.845278 0.697849 1.436992 2 6 0 -1.301933 1.356199 0.297464 3 6 0 -1.301885 -1.356230 0.297341 4 6 0 -0.845271 -0.697954 1.436939 5 1 0 -0.345433 1.253882 2.244825 6 1 0 -0.345445 -1.254043 2.244745 7 1 0 -1.149824 -2.442925 0.191108 8 1 0 -1.149838 2.442890 0.191265 9 6 0 -2.400133 -0.761522 -0.515446 10 1 0 -2.350741 -1.144843 -1.569239 11 1 0 -3.374793 -1.129426 -0.087794 12 6 0 -2.400180 0.761534 -0.515344 13 1 0 -2.350862 1.145000 -1.569088 14 1 0 -3.374840 1.129322 -0.087592 15 8 0 1.947400 2.219319 0.058500 16 6 0 1.465359 1.139447 -0.243956 17 6 0 0.277264 0.704211 -1.028187 18 8 0 2.152329 0.000036 0.219560 19 6 0 0.277284 -0.704227 -1.028174 20 1 0 -0.139835 1.347680 -1.806663 21 6 0 1.465398 -1.139407 -0.243925 22 1 0 -0.139729 -1.347715 -1.806686 23 8 0 1.947470 -2.219258 0.058552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577042 0.8591481 0.6518565 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 422.6943580500 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= 12.532384 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.400760 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.292886 Diff=-0.892D+00 RMSDP= 0.254D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.439138 Diff=-0.146D+00 RMSDP= 0.478D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.400242 Diff= 0.389D-01 RMSDP= 0.310D-03. It= 6 PL= 0.656D-03 DiagD=F ESCF= -1.401899 Diff=-0.166D-02 RMSDP= 0.458D-03. It= 7 PL= 0.206D-03 DiagD=F ESCF= -1.404310 Diff=-0.241D-02 RMSDP= 0.108D-03. It= 8 PL= 0.181D-03 DiagD=F ESCF= -1.403479 Diff= 0.832D-03 RMSDP= 0.813D-04. 3-point extrapolation. It= 9 PL= 0.130D-03 DiagD=F ESCF= -1.403583 Diff=-0.104D-03 RMSDP= 0.220D-03. It= 10 PL= 0.532D-03 DiagD=F ESCF= -1.403624 Diff=-0.417D-04 RMSDP= 0.928D-04. It= 11 PL= 0.141D-03 DiagD=F ESCF= -1.403540 Diff= 0.842D-04 RMSDP= 0.701D-04. It= 12 PL= 0.109D-03 DiagD=F ESCF= -1.403618 Diff=-0.775D-04 RMSDP= 0.228D-03. It= 13 PL= 0.144D-04 DiagD=F ESCF= -1.404077 Diff=-0.460D-03 RMSDP= 0.344D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.403720 Diff= 0.358D-03 RMSDP= 0.273D-05. It= 15 PL= 0.460D-05 DiagD=F ESCF= -1.403720 Diff=-0.117D-06 RMSDP= 0.280D-05. It= 16 PL= 0.243D-05 DiagD=F ESCF= -1.403720 Diff=-0.102D-06 RMSDP= 0.118D-05. It= 17 PL= 0.174D-05 DiagD=F ESCF= -1.403720 Diff= 0.935D-09 RMSDP= 0.886D-06. 3-point extrapolation. It= 18 PL= 0.131D-05 DiagD=F ESCF= -1.403720 Diff=-0.123D-07 RMSDP= 0.221D-05. It= 19 PL= 0.516D-05 DiagD=F ESCF= -1.403720 Diff=-0.603D-08 RMSDP= 0.103D-05. It= 20 PL= 0.144D-05 DiagD=F ESCF= -1.403720 Diff= 0.118D-07 RMSDP= 0.776D-06. It= 21 PL= 0.115D-05 DiagD=F ESCF= -1.403720 Diff=-0.958D-08 RMSDP= 0.230D-05. It= 22 PL= 0.408D-06 DiagD=F ESCF= -1.403720 Diff=-0.481D-07 RMSDP= 0.322D-07. Energy= -0.051586764451 NIter= 23. Dipole moment= -2.300780 -0.000065 -0.761443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001254575 -0.000303313 0.000337589 2 6 -0.000330500 -0.000356413 0.000614837 3 6 0.000690454 -0.000350159 0.000073530 4 6 0.000992617 -0.000302605 -0.000841835 5 1 -0.000034381 0.000160182 -0.000012723 6 1 0.000009247 0.000159724 -0.000035504 7 1 0.000001299 0.000077433 -0.000035585 8 1 -0.000031332 0.000078379 -0.000018529 9 6 -0.000021493 0.000230552 0.000208598 10 1 -0.000034411 0.000018168 0.000020117 11 1 0.000013206 -0.000014011 0.000007329 12 6 0.000186252 0.000231240 0.000102292 13 1 0.000036495 0.000018433 -0.000016852 14 1 -0.000001347 -0.000014168 0.000015385 15 8 0.000116771 0.000022072 0.000029495 16 6 -0.000574347 -0.000223484 -0.000162442 17 6 -0.000130243 0.000260960 0.000155474 18 8 -0.000015353 -0.000117747 -0.000028569 19 6 0.000202779 0.000257143 -0.000018373 20 1 -0.000128007 0.000184416 0.000103659 21 6 0.000191100 -0.000223781 -0.000563884 22 1 0.000157362 0.000184794 -0.000046691 23 8 -0.000041592 0.000022185 0.000112681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254575 RMS 0.000300922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001528267 RMS 0.000194894 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04986 0.00160 0.00193 0.01017 0.01043 Eigenvalues --- 0.01232 0.01312 0.01803 0.02111 0.02198 Eigenvalues --- 0.02255 0.02465 0.02844 0.03453 0.03783 Eigenvalues --- 0.03893 0.04203 0.04336 0.04452 0.04498 Eigenvalues --- 0.06730 0.07738 0.08142 0.08387 0.08490 Eigenvalues --- 0.08717 0.09827 0.10319 0.10681 0.11012 Eigenvalues --- 0.11155 0.12376 0.13141 0.13338 0.17382 Eigenvalues --- 0.17628 0.19464 0.19621 0.25575 0.27964 Eigenvalues --- 0.30444 0.31693 0.31845 0.32279 0.32916 Eigenvalues --- 0.33673 0.35556 0.35730 0.36092 0.36302 Eigenvalues --- 0.37331 0.38479 0.39421 0.40520 0.41117 Eigenvalues --- 0.43405 0.44791 0.48595 0.50167 0.62872 Eigenvalues --- 0.71558 1.17457 1.186531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11634 0.09891 0.00167 0.14780 -0.01621 R6 R7 R8 R9 R10 1 -0.02274 0.39528 0.06996 -0.11636 -0.01622 R11 R12 R13 R14 R15 1 -0.02277 0.39540 0.07002 0.00167 0.14786 R16 R17 R18 R19 R20 1 0.22725 0.22717 0.00051 0.00246 0.00532 R21 R22 R23 R24 R25 1 0.17180 0.00050 0.00246 0.17177 -0.00252 R26 R27 R28 R29 R30 1 0.00415 0.00331 -0.12270 -0.00982 0.00331 R31 R32 R33 A1 A2 1 0.00413 -0.00983 -0.00252 0.01415 0.01979 A3 A4 A5 A6 A7 1 -0.03617 0.02373 0.04844 0.00251 0.02374 A8 A9 A10 A11 A12 1 0.04845 0.00252 0.01415 -0.03616 0.01980 A13 A14 A15 A16 A17 1 0.00894 -0.01485 0.01306 -0.00183 0.00318 A18 A19 A20 A21 A22 1 -0.01010 0.01306 0.00894 -0.01485 0.00318 A23 A24 A25 A26 A27 1 -0.01010 -0.00184 0.00649 0.00680 -0.01326 A28 A29 A30 A31 A32 1 0.01974 0.01441 0.04859 -0.01241 0.01974 A33 A34 A35 A36 A37 1 0.04860 0.01443 -0.01326 0.00680 0.00650 D1 D2 D3 D4 D5 1 0.07088 -0.14283 0.05280 -0.16091 0.00000 D6 D7 D8 D9 D10 1 -0.01227 0.01226 -0.00001 0.13621 0.11563 D11 D12 D13 D14 D15 1 0.12137 -0.07408 -0.09465 -0.08891 -0.07094 D16 D17 D18 D19 D20 1 -0.05285 0.14282 0.16091 -0.11563 -0.12137 D21 D22 D23 D24 D25 1 -0.13620 0.09471 0.08896 0.07413 0.00000 D26 D27 D28 D29 D30 1 0.02369 0.01744 -0.02368 0.00000 -0.00624 D31 D32 D33 D34 D35 1 -0.01744 0.00624 0.00000 0.03294 -0.13902 D36 D37 D38 D39 D40 1 0.02778 -0.14419 -0.04942 -0.04531 0.00000 D41 D42 D43 D44 D45 1 -0.17197 0.17194 -0.00003 0.04531 0.04943 D46 D47 D48 D49 1 -0.02777 -0.03295 0.14422 0.13904 RFO step: Lambda0=3.503022040D-07 Lambda=-1.42239353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165896 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00044 0.00000 0.00016 0.00016 2.63257 R2 2.63769 0.00153 0.00000 0.00253 0.00253 2.64022 R3 2.08008 0.00000 0.00000 -0.00019 -0.00019 2.07989 R4 5.11877 -0.00007 0.00000 -0.00314 -0.00314 5.11563 R5 2.08325 -0.00007 0.00000 -0.00007 -0.00007 2.08318 R6 2.81590 0.00035 0.00000 0.00084 0.00084 2.81674 R7 4.08649 -0.00011 0.00000 -0.00026 -0.00026 4.08623 R8 4.54238 -0.00027 0.00000 -0.00797 -0.00797 4.53441 R9 2.63243 0.00043 0.00000 0.00010 0.00010 2.63253 R10 2.08326 -0.00007 0.00000 -0.00009 -0.00009 2.08317 R11 2.81591 0.00035 0.00000 0.00080 0.00080 2.81671 R12 4.08630 -0.00011 0.00000 0.00061 0.00062 4.08692 R13 4.54227 -0.00026 0.00000 -0.00747 -0.00747 4.53480 R14 2.08008 0.00000 0.00000 -0.00019 -0.00019 2.07989 R15 5.11867 -0.00007 0.00000 -0.00268 -0.00268 5.11598 R16 4.83503 0.00014 0.00000 0.00369 0.00369 4.83871 R17 4.83515 0.00014 0.00000 0.00305 0.00305 4.83819 R18 2.12109 -0.00002 0.00000 -0.00003 -0.00003 2.12106 R19 2.12810 -0.00001 0.00000 -0.00006 -0.00006 2.12804 R20 2.87816 0.00015 0.00000 -0.00019 -0.00019 2.87797 R21 5.15266 0.00006 0.00000 0.00192 0.00192 5.15458 R22 2.12109 -0.00002 0.00000 -0.00003 -0.00003 2.12106 R23 2.12811 -0.00001 0.00000 -0.00007 -0.00007 2.12803 R24 5.15275 0.00006 0.00000 0.00158 0.00158 5.15433 R25 2.30668 -0.00011 0.00000 -0.00021 -0.00021 2.30647 R26 2.81310 0.00045 0.00000 0.00103 0.00103 2.81413 R27 2.66246 0.00020 0.00000 0.00010 0.00010 2.66256 R28 2.66156 0.00054 0.00000 0.00015 0.00015 2.66171 R29 2.06495 0.00026 0.00000 0.00028 0.00028 2.06523 R30 2.66245 0.00021 0.00000 0.00014 0.00014 2.66259 R31 2.81312 0.00045 0.00000 0.00097 0.00097 2.81408 R32 2.06496 0.00026 0.00000 0.00025 0.00025 2.06521 R33 2.30668 -0.00011 0.00000 -0.00021 -0.00021 2.30647 A1 2.06301 -0.00008 0.00000 0.00022 0.00022 2.06323 A2 2.10654 0.00004 0.00000 0.00061 0.00061 2.10715 A3 2.10038 0.00006 0.00000 -0.00027 -0.00027 2.10011 A4 2.09375 0.00007 0.00000 0.00029 0.00029 2.09405 A5 2.09349 -0.00016 0.00000 -0.00053 -0.00053 2.09296 A6 2.02921 0.00008 0.00000 -0.00014 -0.00014 2.02906 A7 2.09374 0.00007 0.00000 0.00034 0.00034 2.09408 A8 2.09348 -0.00015 0.00000 -0.00048 -0.00048 2.09300 A9 2.02919 0.00008 0.00000 -0.00010 -0.00010 2.02910 A10 2.06301 -0.00008 0.00000 0.00022 0.00021 2.06323 A11 2.10038 0.00006 0.00000 -0.00027 -0.00027 2.10011 A12 2.10654 0.00004 0.00000 0.00062 0.00062 2.10715 A13 1.92130 -0.00004 0.00000 0.00004 0.00004 1.92133 A14 1.87587 -0.00007 0.00000 -0.00037 -0.00037 1.87550 A15 1.98132 0.00023 0.00000 0.00062 0.00062 1.98194 A16 1.85776 0.00003 0.00000 -0.00008 -0.00008 1.85768 A17 1.91939 -0.00011 0.00000 -0.00048 -0.00048 1.91891 A18 1.90354 -0.00003 0.00000 0.00023 0.00023 1.90378 A19 1.98132 0.00022 0.00000 0.00062 0.00062 1.98194 A20 1.92129 -0.00004 0.00000 0.00003 0.00003 1.92133 A21 1.87586 -0.00007 0.00000 -0.00036 -0.00036 1.87550 A22 1.91939 -0.00011 0.00000 -0.00049 -0.00049 1.91890 A23 1.90354 -0.00003 0.00000 0.00024 0.00024 1.90378 A24 1.85776 0.00003 0.00000 -0.00007 -0.00007 1.85769 A25 2.35234 -0.00001 0.00000 -0.00020 -0.00020 2.35214 A26 2.02793 0.00005 0.00000 0.00035 0.00035 2.02828 A27 1.90289 -0.00003 0.00000 -0.00016 -0.00016 1.90273 A28 1.86749 -0.00004 0.00000 -0.00002 -0.00002 1.86747 A29 2.10341 -0.00001 0.00000 0.00001 0.00001 2.10342 A30 2.20047 0.00003 0.00000 0.00139 0.00139 2.20186 A31 1.88398 0.00015 0.00000 0.00033 0.00033 1.88431 A32 1.86748 -0.00004 0.00000 0.00001 0.00001 1.86749 A33 2.20046 0.00003 0.00000 0.00146 0.00146 2.20191 A34 2.10339 -0.00001 0.00000 0.00008 0.00008 2.10346 A35 1.90289 -0.00003 0.00000 -0.00016 -0.00016 1.90273 A36 2.02794 0.00005 0.00000 0.00032 0.00032 2.02826 A37 2.35233 -0.00001 0.00000 -0.00017 -0.00017 2.35216 D1 -2.95124 -0.00007 0.00000 -0.00187 -0.00187 -2.95311 D2 0.58885 -0.00006 0.00000 -0.00076 -0.00076 0.58809 D3 0.01675 0.00007 0.00000 0.00173 0.00173 0.01848 D4 -2.72635 0.00008 0.00000 0.00285 0.00285 -2.72350 D5 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D6 2.96865 0.00014 0.00000 0.00362 0.00362 2.97228 D7 -2.96859 -0.00014 0.00000 -0.00376 -0.00376 -2.97235 D8 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D9 -0.56316 -0.00003 0.00000 0.00065 0.00065 -0.56251 D10 -2.72324 -0.00001 0.00000 0.00082 0.00082 -2.72242 D11 1.54346 0.00002 0.00000 0.00109 0.00109 1.54454 D12 2.96269 -0.00003 0.00000 0.00163 0.00163 2.96432 D13 0.80261 -0.00001 0.00000 0.00179 0.00179 0.80440 D14 -1.21388 0.00002 0.00000 0.00206 0.00206 -1.21182 D15 2.95131 0.00006 0.00000 0.00156 0.00156 2.95287 D16 -0.01668 -0.00007 0.00000 -0.00206 -0.00206 -0.01874 D17 -0.58887 0.00006 0.00000 0.00086 0.00086 -0.58801 D18 2.72633 -0.00008 0.00000 -0.00276 -0.00276 2.72357 D19 2.72317 0.00001 0.00000 -0.00083 -0.00083 2.72234 D20 -1.54353 -0.00002 0.00000 -0.00111 -0.00111 -1.54463 D21 0.56309 0.00003 0.00000 -0.00068 -0.00068 0.56241 D22 -0.80276 0.00001 0.00000 -0.00141 -0.00141 -0.80417 D23 1.21372 -0.00002 0.00000 -0.00168 -0.00168 1.21204 D24 -2.96284 0.00003 0.00000 -0.00126 -0.00126 -2.96410 D25 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D26 2.16117 0.00002 0.00000 0.00013 0.00013 2.16130 D27 -2.09090 -0.00003 0.00000 -0.00010 -0.00010 -2.09100 D28 -2.16107 -0.00002 0.00000 -0.00013 -0.00013 -2.16120 D29 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D30 2.03117 -0.00005 0.00000 -0.00023 -0.00023 2.03094 D31 2.09100 0.00003 0.00000 0.00010 0.00010 2.09110 D32 -2.03107 0.00005 0.00000 0.00022 0.00022 -2.03084 D33 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D34 3.12644 -0.00003 0.00000 -0.00118 -0.00118 3.12526 D35 0.44724 -0.00001 0.00000 -0.00423 -0.00423 0.44301 D36 -0.00631 0.00002 0.00000 0.00039 0.00039 -0.00591 D37 -2.68552 0.00004 0.00000 -0.00265 -0.00265 -2.68816 D38 -3.12435 0.00001 0.00000 0.00059 0.00059 -3.12376 D39 0.01025 -0.00003 0.00000 -0.00066 -0.00066 0.00959 D40 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D41 -2.64599 0.00004 0.00000 -0.00310 -0.00310 -2.64909 D42 2.64609 -0.00004 0.00000 0.00278 0.00278 2.64886 D43 0.00009 0.00000 0.00000 -0.00034 -0.00034 -0.00025 D44 -0.01025 0.00003 0.00000 0.00067 0.00067 -0.00958 D45 3.12434 -0.00001 0.00000 -0.00057 -0.00057 3.12378 D46 0.00630 -0.00002 0.00000 -0.00043 -0.00043 0.00587 D47 -3.12644 0.00003 0.00000 0.00113 0.00113 -3.12531 D48 2.68543 -0.00004 0.00000 0.00295 0.00295 2.68838 D49 -0.44731 0.00001 0.00000 0.00452 0.00451 -0.44280 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.005537 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-6.936810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001774 -0.032821 0.021954 2 6 0 -0.013569 0.033460 1.413424 3 6 0 2.388299 0.033648 0.148984 4 6 0 1.234526 -0.032750 -0.628870 5 1 0 -0.925088 -0.243262 -0.538933 6 1 0 1.294758 -0.243160 -1.707522 7 1 0 3.374137 -0.142899 -0.311626 8 1 0 -0.951355 -0.142978 1.965377 9 6 0 2.384206 0.812076 1.420103 10 1 0 3.180508 0.426477 2.110781 11 1 0 2.667322 1.872418 1.167826 12 6 0 1.036577 0.812010 2.129529 13 1 0 1.155287 0.426421 3.176928 14 1 0 0.668247 1.872313 2.220130 15 8 0 -1.158607 -3.122501 1.089534 16 6 0 0.002095 -2.762444 0.976276 17 6 0 0.911132 -1.888648 1.768600 18 8 0 0.703592 -3.264637 -0.137676 19 6 0 2.157551 -1.888727 1.112578 20 1 0 0.745748 -1.741203 2.838779 21 6 0 2.019024 -2.762524 -0.085276 22 1 0 3.133349 -1.741146 1.582032 23 8 0 2.769465 -3.122660 -0.977936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393097 0.000000 3 C 2.394369 2.714365 0.000000 4 C 1.397144 2.394387 1.393075 0.000000 5 H 1.100630 2.172357 3.395356 2.171712 0.000000 6 H 2.171710 3.395370 2.172342 1.100631 2.508648 7 H 3.394137 3.805713 1.102364 2.165805 4.306399 8 H 2.165809 1.102372 3.805754 3.394163 2.506455 9 C 2.891638 2.521034 1.490540 2.496755 3.987855 10 H 3.834198 3.292856 2.151873 3.391670 4.932084 11 H 3.473763 3.260255 2.120605 2.985077 4.504945 12 C 2.496754 1.490555 2.521023 2.891637 3.475977 13 H 3.391689 2.151881 3.292876 3.834217 4.310923 14 H 2.985036 2.120620 3.260201 3.473721 3.824500 15 O 3.467580 3.372849 4.840088 4.269257 3.316090 16 C 2.891641 2.829916 3.767825 3.398029 3.082499 17 C 2.707076 2.162341 2.915544 3.049065 3.376937 18 O 3.311746 3.714522 3.714713 3.311835 3.455765 19 C 3.049022 2.915317 2.162702 2.707261 3.864932 20 H 3.378145 2.399506 3.617052 3.896448 4.055177 21 C 3.398001 3.767634 2.830163 2.891816 3.901318 22 H 3.896308 3.616732 2.399713 3.378200 4.817993 23 O 4.269269 4.839936 3.373058 3.467770 4.704613 6 7 8 9 10 6 H 0.000000 7 H 2.506470 0.000000 8 H 4.306419 4.888212 0.000000 9 C 3.475983 2.211521 3.512181 0.000000 10 H 4.310905 2.495944 4.173453 1.122416 0.000000 11 H 3.824556 2.598051 4.218143 1.126110 1.800907 12 C 3.987856 3.512161 2.211520 1.522954 2.178400 13 H 4.932103 4.173419 2.495999 2.178396 2.288709 14 H 4.504907 4.218140 2.597962 2.169945 2.900664 15 O 4.704585 5.602414 3.112493 5.304875 5.697904 16 C 3.901350 4.459974 2.957869 4.318405 4.643127 17 C 3.864999 3.666247 2.560262 3.096014 3.259901 18 O 3.455895 4.111850 4.111744 4.676614 4.981465 19 C 3.377167 2.560537 3.666088 2.727687 2.720849 20 H 4.818132 4.403187 2.489440 3.349093 3.340191 21 C 3.082764 2.958040 4.459860 3.895804 4.042455 22 H 4.055310 2.489641 4.402942 2.665779 2.231679 23 O 3.316410 3.112647 5.602330 4.623977 4.722870 11 12 13 14 15 11 H 0.000000 12 C 2.169946 0.000000 13 H 2.900629 1.122416 0.000000 14 H 2.259124 1.126107 1.800909 0.000000 15 O 6.292303 4.623938 4.722940 5.437261 0.000000 16 C 5.349959 3.895749 4.042472 4.844781 1.220532 17 C 4.194132 2.727555 2.720761 3.795747 2.503467 18 O 5.652424 4.676553 4.981419 5.652323 2.234733 19 C 3.795935 3.095925 3.259752 4.194057 3.538309 20 H 4.420722 2.665805 2.231739 3.666910 2.931622 21 C 4.844919 4.318317 4.642994 5.349880 3.406920 22 H 3.666959 3.348852 3.339876 4.420518 4.535591 23 O 5.437419 5.304796 5.697757 6.292257 4.438939 16 17 18 19 20 16 C 0.000000 17 C 1.489176 0.000000 18 O 1.408966 2.360150 0.000000 19 C 2.329796 1.408519 2.360140 0.000000 20 H 2.250527 1.092875 3.343937 2.234888 0.000000 21 C 2.279231 2.329794 1.408980 1.489149 3.348796 22 H 3.348842 2.234908 3.343971 1.092863 2.698158 23 O 3.406910 3.538311 2.234732 2.503453 4.535545 21 22 23 21 C 0.000000 22 H 2.250522 0.000000 23 O 1.220533 2.931625 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 0.845705 -0.698630 1.436245 2 6 0 1.302823 -1.357205 0.296929 3 6 0 1.303105 1.357160 0.297159 4 6 0 0.845828 0.698514 1.436344 5 1 0 0.348361 -1.254398 2.245664 6 1 0 0.348560 1.254250 2.245831 7 1 0 1.152606 2.444081 0.191517 8 1 0 1.152314 -2.444131 0.191276 9 6 0 2.401395 0.761420 -0.515589 10 1 0 2.352302 1.144373 -1.569512 11 1 0 3.375979 1.129396 -0.087916 12 6 0 2.401270 -0.761534 -0.515688 13 1 0 2.352158 -1.144336 -1.569666 14 1 0 3.375768 -1.129729 -0.088017 15 8 0 -1.949187 -2.219400 0.057858 16 6 0 -1.466514 -1.139567 -0.243281 17 6 0 -0.277342 -0.704271 -1.026883 18 8 0 -2.153966 0.000081 0.219102 19 6 0 -0.277323 0.704248 -1.026939 20 1 0 0.142133 -1.349107 -1.803158 21 6 0 -1.466435 1.139665 -0.243365 22 1 0 0.142342 1.349051 -1.803123 23 8 0 -1.949048 2.219539 0.057729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576867 0.8583761 0.6511809 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 422.5951005503 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= 204.437862 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.128D+00 DiagD=T ESCF= 32.104147 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.477D-01 DiagD=T ESCF= 5.067309 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.045396 Diff=-0.811D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251748 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352606 Diff=-0.101D+00 RMSDP= 0.361D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505437 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.402637 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403559 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.808D-04 DiagD=F ESCF= -1.404302 Diff=-0.743D-03 RMSDP= 0.251D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403910 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403915 Diff=-0.496D-05 RMSDP= 0.310D-04. It= 13 PL= 0.808D-05 DiagD=F ESCF= -1.403925 Diff=-0.101D-04 RMSDP= 0.455D-05. It= 14 PL= 0.733D-05 DiagD=F ESCF= -1.403919 Diff= 0.533D-05 RMSDP= 0.303D-05. It= 15 PL= 0.506D-05 DiagD=F ESCF= -1.403919 Diff=-0.143D-06 RMSDP= 0.613D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403920 Diff=-0.372D-06 RMSDP= 0.771D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403920 Diff= 0.209D-06 RMSDP= 0.491D-06. It= 18 PL= 0.776D-06 DiagD=F ESCF= -1.403920 Diff=-0.373D-08 RMSDP= 0.113D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.403920 Diff=-0.124D-07 RMSDP= 0.104D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= -1.403920 Diff= 0.782D-08 RMSDP= 0.593D-07. Energy= -0.051594107068 NIter= 21. Dipole moment= 2.303812 -0.000152 -0.758811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101611 -0.000026572 0.000111927 2 6 -0.000003691 0.000040148 0.000011969 3 6 0.000015141 0.000020394 0.000013616 4 6 0.000145048 -0.000029346 -0.000021972 5 1 -0.000000592 0.000010978 0.000004551 6 1 0.000003900 0.000010748 0.000002251 7 1 -0.000015795 0.000021092 -0.000012649 8 1 0.000001592 0.000018652 -0.000021106 9 6 -0.000003241 0.000001985 -0.000022242 10 1 0.000000596 -0.000000761 -0.000000336 11 1 -0.000002431 0.000000088 -0.000001548 12 6 -0.000018490 -0.000000106 -0.000015784 13 1 -0.000000742 -0.000000664 0.000000419 14 1 0.000000004 0.000000320 -0.000003128 15 8 -0.000017788 0.000010989 -0.000007318 16 6 0.000033536 -0.000036330 0.000027741 17 6 0.000053088 -0.000003310 -0.000092777 18 8 -0.000002296 -0.000012046 -0.000005844 19 6 -0.000109216 0.000010824 -0.000015918 20 1 0.000001593 -0.000006368 0.000016089 21 6 0.000004222 -0.000035677 0.000039513 22 1 0.000013561 -0.000005755 0.000010709 23 8 0.000003612 0.000010719 -0.000018165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145048 RMS 0.000034716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111898 RMS 0.000020225 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.05088 0.00163 0.00194 0.01043 0.01113 Eigenvalues --- 0.01205 0.01312 0.01803 0.02153 0.02220 Eigenvalues --- 0.02255 0.02421 0.02844 0.03429 0.03783 Eigenvalues --- 0.03819 0.04203 0.04335 0.04466 0.04495 Eigenvalues --- 0.06729 0.07738 0.08139 0.08368 0.08486 Eigenvalues --- 0.08717 0.09829 0.10320 0.10670 0.11007 Eigenvalues --- 0.11158 0.12257 0.13141 0.13338 0.17382 Eigenvalues --- 0.17628 0.19463 0.19635 0.25574 0.27954 Eigenvalues --- 0.30442 0.31693 0.31844 0.32279 0.32915 Eigenvalues --- 0.33672 0.35488 0.35738 0.36092 0.36302 Eigenvalues --- 0.37328 0.38488 0.39415 0.40519 0.41116 Eigenvalues --- 0.43393 0.44787 0.48562 0.50167 0.62862 Eigenvalues --- 0.71469 1.17457 1.186521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11830 0.10194 0.00135 0.13903 -0.01683 R6 R7 R8 R9 R10 1 -0.02341 0.39499 0.05453 -0.11820 -0.01671 R11 R12 R13 R14 R15 1 -0.02332 0.39537 0.05476 0.00134 0.13942 R16 R17 R18 R19 R20 1 0.23427 0.23381 0.00060 0.00247 0.00526 R21 R22 R23 R24 R25 1 0.17565 0.00060 0.00249 0.17562 -0.00246 R26 R27 R28 R29 R30 1 0.00441 0.00330 -0.12508 -0.00933 0.00330 R31 R32 R33 A1 A2 1 0.00438 -0.00927 -0.00247 0.01428 0.02069 A3 A4 A5 A6 A7 1 -0.03621 0.02284 0.04844 0.00268 0.02288 A8 A9 A10 A11 A12 1 0.04837 0.00269 0.01429 -0.03620 0.02068 A13 A14 A15 A16 A17 1 0.00897 -0.01519 0.01351 -0.00189 0.00296 A18 A19 A20 A21 A22 1 -0.01000 0.01353 0.00906 -0.01528 0.00292 A23 A24 A25 A26 A27 1 -0.00999 -0.00188 0.00626 0.00705 -0.01328 A28 A29 A30 A31 A32 1 0.01995 0.01320 0.04963 -0.01289 0.02005 A33 A34 A35 A36 A37 1 0.04961 0.01328 -0.01333 0.00705 0.00631 D1 D2 D3 D4 D5 1 0.06694 -0.14409 0.05508 -0.15595 -0.00013 D6 D7 D8 D9 D10 1 -0.00611 0.00596 -0.00002 0.13749 0.11681 D11 D12 D13 D14 D15 1 0.12279 -0.06993 -0.09061 -0.08464 -0.06696 D16 D17 D18 D19 D20 1 -0.05521 0.14424 0.15599 -0.11668 -0.12266 D21 D22 D23 D24 D25 1 -0.13734 0.09091 0.08493 0.07025 -0.00016 D26 D27 D28 D29 D30 1 0.02383 0.01746 -0.02406 -0.00006 -0.00644 D31 D32 D33 D34 D35 1 -0.01769 0.00631 -0.00007 0.03181 -0.14158 D36 D37 D38 D39 D40 1 0.02772 -0.14567 -0.04852 -0.04526 0.00004 D41 D42 D43 D44 D45 1 -0.17337 0.17296 -0.00045 0.04529 0.04848 D46 D47 D48 D49 1 -0.02778 -0.03179 0.14602 0.14202 RFO step: Lambda0=4.448751707D-08 Lambda=-3.95059039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048490 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63257 -0.00005 0.00000 -0.00016 -0.00016 2.63241 R2 2.64022 0.00011 0.00000 0.00016 0.00016 2.64037 R3 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 R4 5.11563 -0.00001 0.00000 -0.00042 -0.00042 5.11521 R5 2.08318 -0.00003 0.00000 -0.00005 -0.00005 2.08313 R6 2.81674 -0.00004 0.00000 -0.00010 -0.00010 2.81664 R7 4.08623 0.00005 0.00000 0.00116 0.00116 4.08740 R8 4.53441 -0.00005 0.00000 0.00015 0.00015 4.53456 R9 2.63253 -0.00005 0.00000 0.00001 0.00001 2.63254 R10 2.08317 -0.00003 0.00000 0.00001 0.00001 2.08318 R11 2.81671 -0.00003 0.00000 0.00002 0.00002 2.81673 R12 4.08692 0.00004 0.00000 -0.00165 -0.00165 4.08526 R13 4.53480 -0.00005 0.00000 -0.00147 -0.00147 4.53333 R14 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 R15 5.11598 -0.00002 0.00000 -0.00185 -0.00185 5.11414 R16 4.83871 0.00003 0.00000 -0.00036 -0.00036 4.83836 R17 4.83819 0.00003 0.00000 0.00179 0.00179 4.83999 R18 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 R19 2.12804 0.00000 0.00000 -0.00001 -0.00001 2.12803 R20 2.87797 0.00000 0.00000 0.00000 0.00000 2.87796 R21 5.15458 0.00002 0.00000 -0.00022 -0.00022 5.15436 R22 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R23 2.12803 0.00000 0.00000 0.00001 0.00001 2.12805 R24 5.15433 0.00002 0.00000 0.00076 0.00076 5.15509 R25 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R26 2.81413 0.00000 0.00000 -0.00009 -0.00009 2.81404 R27 2.66256 0.00000 0.00000 0.00006 0.00006 2.66262 R28 2.66171 -0.00005 0.00000 -0.00007 -0.00007 2.66164 R29 2.06523 0.00004 0.00000 0.00002 0.00002 2.06525 R30 2.66259 0.00000 0.00000 -0.00005 -0.00005 2.66254 R31 2.81408 0.00000 0.00000 0.00011 0.00011 2.81420 R32 2.06521 0.00004 0.00000 0.00011 0.00011 2.06532 R33 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.06323 -0.00001 0.00000 0.00003 0.00003 2.06326 A2 2.10715 0.00000 0.00000 0.00004 0.00004 2.10719 A3 2.10011 0.00001 0.00000 -0.00001 -0.00001 2.10010 A4 2.09405 -0.00001 0.00000 -0.00007 -0.00007 2.09398 A5 2.09296 0.00000 0.00000 0.00013 0.00013 2.09308 A6 2.02906 0.00001 0.00000 0.00005 0.00005 2.02912 A7 2.09408 -0.00001 0.00000 -0.00021 -0.00021 2.09387 A8 2.09300 0.00000 0.00000 -0.00008 -0.00008 2.09292 A9 2.02910 0.00001 0.00000 -0.00007 -0.00007 2.02902 A10 2.06323 -0.00001 0.00000 0.00002 0.00002 2.06325 A11 2.10011 0.00001 0.00000 0.00002 0.00002 2.10012 A12 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A13 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92131 A14 1.87550 0.00000 0.00000 -0.00002 -0.00002 1.87548 A15 1.98194 0.00001 0.00000 0.00004 0.00004 1.98198 A16 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A17 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91888 A18 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A19 1.98194 0.00001 0.00000 0.00005 0.00005 1.98198 A20 1.92133 0.00000 0.00000 -0.00001 -0.00001 1.92132 A21 1.87550 0.00000 0.00000 -0.00002 -0.00002 1.87548 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A24 1.85769 0.00000 0.00000 0.00000 0.00000 1.85769 A25 2.35214 0.00000 0.00000 0.00004 0.00004 2.35217 A26 2.02828 0.00000 0.00000 -0.00004 -0.00004 2.02824 A27 1.90273 0.00000 0.00000 0.00001 0.00001 1.90273 A28 1.86747 0.00000 0.00000 0.00006 0.00006 1.86752 A29 2.10342 -0.00001 0.00000 -0.00007 -0.00007 2.10335 A30 2.20186 -0.00001 0.00000 0.00000 0.00000 2.20186 A31 1.88431 -0.00001 0.00000 -0.00002 -0.00002 1.88429 A32 1.86749 0.00001 0.00000 -0.00004 -0.00004 1.86745 A33 2.20191 -0.00001 0.00000 -0.00022 -0.00022 2.20169 A34 2.10346 -0.00001 0.00000 -0.00026 -0.00026 2.10321 A35 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A36 2.02826 0.00000 0.00000 0.00005 0.00005 2.02831 A37 2.35216 0.00000 0.00000 -0.00005 -0.00005 2.35211 D1 -2.95311 0.00000 0.00000 -0.00004 -0.00004 -2.95315 D2 0.58809 -0.00001 0.00000 -0.00036 -0.00036 0.58773 D3 0.01848 0.00001 0.00000 0.00036 0.00036 0.01884 D4 -2.72350 0.00000 0.00000 0.00003 0.00003 -2.72347 D5 -0.00004 0.00000 0.00000 0.00017 0.00017 0.00013 D6 2.97228 0.00001 0.00000 0.00052 0.00052 2.97279 D7 -2.97235 -0.00001 0.00000 -0.00023 -0.00023 -2.97257 D8 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00009 D9 -0.56251 0.00000 0.00000 0.00042 0.00042 -0.56209 D10 -2.72242 0.00000 0.00000 0.00041 0.00041 -2.72202 D11 1.54454 0.00000 0.00000 0.00043 0.00043 1.54497 D12 2.96432 0.00000 0.00000 0.00013 0.00013 2.96445 D13 0.80440 0.00000 0.00000 0.00012 0.00012 0.80452 D14 -1.21182 0.00000 0.00000 0.00014 0.00014 -1.21167 D15 2.95287 0.00000 0.00000 0.00105 0.00105 2.95392 D16 -0.01874 -0.00001 0.00000 0.00070 0.00070 -0.01803 D17 -0.58801 0.00001 0.00000 0.00000 0.00000 -0.58801 D18 2.72357 0.00000 0.00000 -0.00035 -0.00035 2.72322 D19 2.72234 0.00000 0.00000 0.00005 0.00005 2.72240 D20 -1.54463 0.00000 0.00000 0.00006 0.00006 -1.54457 D21 0.56241 0.00000 0.00000 0.00008 0.00008 0.56249 D22 -0.80417 0.00000 0.00000 -0.00099 -0.00099 -0.80516 D23 1.21204 0.00000 0.00000 -0.00098 -0.00098 1.21106 D24 -2.96410 0.00000 0.00000 -0.00096 -0.00096 -2.96506 D25 0.00006 0.00000 0.00000 -0.00030 -0.00030 -0.00024 D26 2.16130 0.00000 0.00000 -0.00029 -0.00029 2.16101 D27 -2.09100 0.00000 0.00000 -0.00030 -0.00030 -2.09130 D28 -2.16120 0.00000 0.00000 -0.00028 -0.00028 -2.16147 D29 0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00022 D30 2.03094 0.00000 0.00000 -0.00027 -0.00027 2.03066 D31 2.09110 0.00000 0.00000 -0.00029 -0.00029 2.09081 D32 -2.03084 0.00000 0.00000 -0.00028 -0.00028 -2.03113 D33 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00024 D34 3.12526 0.00000 0.00000 0.00054 0.00054 3.12580 D35 0.44301 0.00003 0.00000 0.00054 0.00054 0.44355 D36 -0.00591 -0.00001 0.00000 0.00031 0.00031 -0.00560 D37 -2.68816 0.00003 0.00000 0.00031 0.00031 -2.68785 D38 -3.12376 0.00000 0.00000 -0.00057 -0.00057 -3.12433 D39 0.00959 0.00001 0.00000 -0.00039 -0.00039 0.00920 D40 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D41 -2.64909 0.00003 0.00000 0.00102 0.00102 -2.64807 D42 2.64886 -0.00003 0.00000 -0.00014 -0.00014 2.64873 D43 -0.00025 0.00000 0.00000 0.00100 0.00100 0.00075 D44 -0.00958 -0.00001 0.00000 0.00032 0.00032 -0.00926 D45 3.12378 0.00000 0.00000 0.00048 0.00049 3.12426 D46 0.00587 0.00000 0.00000 -0.00012 -0.00012 0.00575 D47 -3.12531 0.00000 0.00000 -0.00034 -0.00034 -3.12564 D48 2.68838 -0.00003 0.00000 -0.00117 -0.00117 2.68721 D49 -0.44280 -0.00003 0.00000 -0.00138 -0.00138 -0.44418 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002280 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.752843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001798 -0.032638 0.022107 2 6 0 -0.013789 0.034085 1.413467 3 6 0 2.388366 0.033399 0.149350 4 6 0 1.234652 -0.032912 -0.628610 5 1 0 -0.925096 -0.242786 -0.538898 6 1 0 1.294954 -0.243191 -1.707270 7 1 0 3.374201 -0.142469 -0.311543 8 1 0 -0.951697 -0.142049 1.965260 9 6 0 2.384180 0.812076 1.420326 10 1 0 3.180357 0.426508 2.111169 11 1 0 2.667431 1.872334 1.167863 12 6 0 1.036490 0.812291 2.129635 13 1 0 1.155031 0.426615 3.177028 14 1 0 0.668405 1.872683 2.220271 15 8 0 -1.158384 -3.123276 1.089814 16 6 0 0.002287 -2.763146 0.976416 17 6 0 0.911138 -1.888700 1.768144 18 8 0 0.703843 -3.265843 -0.137313 19 6 0 2.157392 -1.888492 1.111892 20 1 0 0.745898 -1.740940 2.838312 21 6 0 2.018985 -2.762975 -0.085550 22 1 0 3.133236 -1.741169 1.581468 23 8 0 2.769351 -3.122942 -0.978343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393011 0.000000 3 C 2.394459 2.714469 0.000000 4 C 1.397226 2.394405 1.393081 0.000000 5 H 1.100621 2.172295 3.395437 2.171775 0.000000 6 H 2.171783 3.395392 2.172347 1.100618 2.508727 7 H 3.394224 3.805957 1.102372 2.165689 4.306473 8 H 2.165669 1.102347 3.805828 3.394141 2.506325 9 C 2.891617 2.521026 1.490549 2.496710 3.987806 10 H 3.834202 3.292924 2.151864 3.391640 4.932094 11 H 3.473681 3.260126 2.120596 2.984985 4.504777 12 C 2.496722 1.490499 2.521065 2.891635 3.475928 13 H 3.391563 2.151830 3.292806 3.834109 4.310816 14 H 2.985188 2.120558 3.260359 3.473910 3.824587 15 O 3.468391 3.373985 4.840301 4.269656 3.317281 16 C 2.892472 2.831214 3.768033 3.398384 3.083574 17 C 2.706855 2.162957 2.914989 3.048449 3.376867 18 O 3.313149 3.716105 3.715480 3.312850 3.457396 19 C 3.048594 2.915694 2.161828 2.706284 3.864607 20 H 3.377626 2.399587 3.616143 3.895612 4.054902 21 C 3.398514 3.768656 2.830429 2.891944 3.901857 22 H 3.896040 3.617115 2.398935 3.377457 4.817797 23 O 4.269678 4.840810 3.373327 3.467838 4.705034 6 7 8 9 10 6 H 0.000000 7 H 2.506286 0.000000 8 H 4.306408 4.888479 0.000000 9 C 3.475897 2.211486 3.512176 0.000000 10 H 4.310884 2.496166 4.173537 1.122419 0.000000 11 H 3.824334 2.597615 4.218016 1.126106 1.800926 12 C 3.987817 3.512238 2.211486 1.522953 2.178379 13 H 4.931997 4.173572 2.496010 2.178391 2.288667 14 H 4.505004 4.218086 2.597865 2.169949 2.900556 15 O 4.705044 5.602977 3.113975 5.305280 5.698141 16 C 3.901708 4.460559 2.959400 4.318875 4.643456 17 C 3.864391 3.666211 2.561210 3.095969 3.259940 18 O 3.456964 4.112983 4.113358 4.677521 4.982193 19 C 3.376165 2.560349 3.666706 2.727569 2.721072 20 H 4.817367 4.402803 2.490080 3.348513 3.339634 21 C 3.082776 2.958840 4.460944 3.896412 4.043163 22 H 4.054506 2.489457 4.403539 2.665729 2.231956 23 O 3.316345 3.113468 5.603278 4.624537 4.723622 11 12 13 14 15 11 H 0.000000 12 C 2.169945 0.000000 13 H 2.900724 1.122422 0.000000 14 H 2.259129 1.126113 1.800917 0.000000 15 O 6.292780 4.624650 4.723355 5.438262 0.000000 16 C 5.350450 3.896568 4.043030 4.845802 1.220538 17 C 4.194076 2.727956 2.721236 3.796226 2.503444 18 O 5.653320 4.677701 4.982237 5.653663 2.234739 19 C 3.795666 3.096199 3.260251 4.194284 3.538298 20 H 4.420230 2.665644 2.231684 3.666913 2.931619 21 C 4.845371 4.319129 4.643740 5.350720 3.406901 22 H 3.666804 3.349178 3.340419 4.420790 4.535411 23 O 5.437773 5.305506 5.698465 6.292962 4.438962 16 17 18 19 20 16 C 0.000000 17 C 1.489127 0.000000 18 O 1.408999 2.360140 0.000000 19 C 2.329775 1.408480 2.360173 0.000000 20 H 2.250448 1.092884 3.343867 2.234863 0.000000 21 C 2.279219 2.329778 1.408954 1.489210 3.348772 22 H 3.348637 2.234801 3.343769 1.092922 2.697969 23 O 3.406931 3.538291 2.234743 2.503487 4.535543 21 22 23 21 C 0.000000 22 H 2.250466 0.000000 23 O 1.220535 2.931611 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 -0.846336 0.698458 1.436249 2 6 0 -1.303837 1.357166 0.297269 3 6 0 -1.302928 -1.357302 0.296596 4 6 0 -0.845930 -0.698768 1.435965 5 1 0 -0.349409 1.254180 2.245943 6 1 0 -0.348760 -1.254547 2.245467 7 1 0 -1.152782 -2.444316 0.191332 8 1 0 -1.153742 2.444163 0.192006 9 6 0 -2.401441 -0.761679 -0.515955 10 1 0 -2.352244 -1.144348 -1.569980 11 1 0 -3.375880 -1.130076 -0.088326 12 6 0 -2.401818 0.761274 -0.515712 13 1 0 -2.352578 1.144319 -1.569602 14 1 0 -3.376550 1.129053 -0.088201 15 8 0 1.949227 2.219698 0.057702 16 6 0 1.466753 1.139762 -0.243413 17 6 0 0.277309 0.704201 -1.026362 18 8 0 2.154780 0.000254 0.218558 19 6 0 0.277367 -0.704279 -1.026178 20 1 0 -0.142535 1.348891 -1.802571 21 6 0 1.467007 -1.139457 -0.243157 22 1 0 -0.141911 -1.349078 -1.802656 23 8 0 1.949682 -2.219264 0.058086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578162 0.8581361 0.6509976 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 422.5767965885 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= 204.388572 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.085748 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.477D-01 DiagD=T ESCF= 5.063540 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.044659 Diff=-0.811D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251794 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352610 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505499 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402642 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403564 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.806D-04 DiagD=F ESCF= -1.404306 Diff=-0.743D-03 RMSDP= 0.251D-04. It= 11 PL= 0.478D-04 DiagD=F ESCF= -1.403914 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403919 Diff=-0.494D-05 RMSDP= 0.309D-04. It= 13 PL= 0.806D-05 DiagD=F ESCF= -1.403929 Diff=-0.100D-04 RMSDP= 0.454D-05. It= 14 PL= 0.731D-05 DiagD=F ESCF= -1.403923 Diff= 0.530D-05 RMSDP= 0.302D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.403924 Diff=-0.143D-06 RMSDP= 0.611D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403924 Diff=-0.369D-06 RMSDP= 0.769D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403924 Diff= 0.208D-06 RMSDP= 0.490D-06. It= 18 PL= 0.776D-06 DiagD=F ESCF= -1.403924 Diff=-0.379D-08 RMSDP= 0.113D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.403924 Diff=-0.124D-07 RMSDP= 0.103D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= -1.403924 Diff= 0.780D-08 RMSDP= 0.590D-07. Energy= -0.051594258954 NIter= 21. Dipole moment= -2.304657 -0.000475 -0.758557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011417 -0.000004705 -0.000009781 2 6 0.000001114 -0.000018104 0.000026947 3 6 0.000011050 0.000045402 -0.000013758 4 6 0.000014118 0.000004537 -0.000010022 5 1 -0.000000027 -0.000000717 0.000000862 6 1 0.000001312 -0.000000747 0.000000061 7 1 -0.000007779 -0.000004720 0.000004166 8 1 -0.000002163 0.000003219 -0.000000672 9 6 0.000001118 -0.000001576 -0.000003884 10 1 0.000000518 -0.000000021 -0.000000874 11 1 -0.000001528 0.000000863 0.000000002 12 6 0.000003670 0.000005706 0.000001965 13 1 -0.000000522 0.000000464 -0.000000121 14 1 0.000001152 0.000000122 -0.000001309 15 8 0.000000467 0.000003906 -0.000003425 16 6 0.000002019 -0.000013355 0.000003045 17 6 -0.000017564 0.000024568 -0.000015880 18 8 -0.000001914 -0.000000703 0.000000845 19 6 0.000005284 -0.000019331 -0.000001003 20 1 0.000001244 -0.000006573 0.000007185 21 6 0.000000092 -0.000013838 0.000014537 22 1 0.000001455 -0.000009021 0.000004470 23 8 -0.000001702 0.000004626 -0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045402 RMS 0.000009796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019677 RMS 0.000004820 Search for a saddle point. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.04927 0.00185 0.00581 0.00948 0.01083 Eigenvalues --- 0.01222 0.01314 0.01804 0.02171 0.02223 Eigenvalues --- 0.02256 0.02444 0.02845 0.03375 0.03781 Eigenvalues --- 0.03788 0.04204 0.04336 0.04465 0.04489 Eigenvalues --- 0.06731 0.07739 0.08139 0.08345 0.08480 Eigenvalues --- 0.08717 0.09829 0.10320 0.10665 0.11002 Eigenvalues --- 0.11158 0.12068 0.13141 0.13339 0.17382 Eigenvalues --- 0.17628 0.19463 0.19630 0.25574 0.27964 Eigenvalues --- 0.30439 0.31693 0.31844 0.32279 0.32916 Eigenvalues --- 0.33673 0.35473 0.35739 0.36093 0.36302 Eigenvalues --- 0.37328 0.38496 0.39419 0.40519 0.41118 Eigenvalues --- 0.43384 0.44784 0.48545 0.50167 0.62853 Eigenvalues --- 0.71415 1.17457 1.186521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11705 0.09791 0.00165 0.14246 -0.01576 R6 R7 R8 R9 R10 1 -0.02240 0.40043 0.05818 -0.11558 -0.01498 R11 R12 R13 R14 R15 1 -0.02127 0.38350 0.04835 0.00158 0.13436 R16 R17 R18 R19 R20 1 0.22957 0.24191 0.00060 0.00223 0.00486 R21 R22 R23 R24 R25 1 0.17084 0.00065 0.00239 0.17701 -0.00257 R26 R27 R28 R29 R30 1 0.00377 0.00350 -0.12284 -0.01119 0.00278 R31 R32 R33 A1 A2 1 0.00502 -0.01040 -0.00264 0.01456 0.02092 A3 A4 A5 A6 A7 1 -0.03621 0.02366 0.04906 0.00165 0.02309 A8 A9 A10 A11 A12 1 0.04759 0.00099 0.01454 -0.03601 0.02075 A13 A14 A15 A16 A17 1 0.00868 -0.01487 0.01313 -0.00206 0.00220 A18 A19 A20 A21 A22 1 -0.00867 0.01322 0.00900 -0.01516 0.00219 A23 A24 A25 A26 A27 1 -0.00861 -0.00224 0.00650 0.00681 -0.01330 A28 A29 A30 A31 A32 1 0.01988 0.01533 0.05216 -0.01218 0.01960 A33 A34 A35 A36 A37 1 0.05080 0.01444 -0.01349 0.00736 0.00614 D1 D2 D3 D4 D5 1 0.06743 -0.14474 0.05900 -0.15317 0.00077 D6 D7 D8 D9 D10 1 -0.00186 0.00343 0.00080 0.13892 0.11947 D11 D12 D13 D14 D15 1 0.12584 -0.07000 -0.08946 -0.08309 -0.06085 D16 D17 D18 D19 D20 1 -0.05249 0.14288 0.15124 -0.11645 -0.12261 D21 D22 D23 D24 D25 1 -0.13562 0.08438 0.07822 0.06521 -0.00215 D26 D27 D28 D29 D30 1 0.02098 0.01455 -0.02480 -0.00167 -0.00810 D31 D32 D33 D34 D35 1 -0.01857 0.00456 -0.00187 0.03227 -0.15060 D36 D37 D38 D39 D40 1 0.03010 -0.15277 -0.05014 -0.04840 -0.00063 D41 D42 D43 D44 D45 1 -0.17775 0.18227 0.00516 0.04801 0.04949 D46 D47 D48 D49 1 -0.02903 -0.03087 0.14830 0.14646 RFO step: Lambda0=2.671041235D-10 Lambda=-9.51280931D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026946 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00002 0.00000 0.00008 0.00008 2.63249 R2 2.64037 0.00002 0.00000 0.00002 0.00002 2.64039 R3 2.07987 0.00000 0.00000 -0.00001 -0.00001 2.07987 R4 5.11521 0.00000 0.00000 -0.00081 -0.00081 5.11440 R5 2.08313 0.00000 0.00000 0.00003 0.00003 2.08317 R6 2.81664 0.00000 0.00000 0.00006 0.00006 2.81669 R7 4.08740 0.00000 0.00000 -0.00122 -0.00122 4.08618 R8 4.53456 -0.00001 0.00000 -0.00072 -0.00072 4.53384 R9 2.63254 0.00000 0.00000 -0.00009 -0.00009 2.63245 R10 2.08318 -0.00001 0.00000 -0.00004 -0.00004 2.08314 R11 2.81673 -0.00001 0.00000 -0.00007 -0.00007 2.81666 R12 4.08526 0.00002 0.00000 0.00135 0.00135 4.08661 R13 4.53333 0.00000 0.00000 0.00082 0.00082 4.53415 R14 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R15 5.11414 0.00000 0.00000 0.00048 0.00048 5.11461 R16 4.83836 0.00001 0.00000 0.00116 0.00116 4.83952 R17 4.83999 0.00000 0.00000 -0.00072 -0.00072 4.83927 R18 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R19 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R20 2.87796 0.00000 0.00000 0.00000 0.00000 2.87796 R21 5.15436 0.00001 0.00000 0.00062 0.00062 5.15498 R22 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R23 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12803 R24 5.15509 0.00000 0.00000 -0.00035 -0.00035 5.15474 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.81404 0.00000 0.00000 0.00010 0.00010 2.81414 R27 2.66262 0.00000 0.00000 -0.00005 -0.00005 2.66257 R28 2.66164 0.00001 0.00000 0.00001 0.00001 2.66165 R29 2.06525 0.00001 0.00000 0.00005 0.00005 2.06531 R30 2.66254 0.00000 0.00000 0.00005 0.00005 2.66259 R31 2.81420 0.00000 0.00000 -0.00009 -0.00009 2.81411 R32 2.06532 0.00000 0.00000 -0.00004 -0.00004 2.06528 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A2 2.10719 0.00000 0.00000 -0.00002 -0.00002 2.10717 A3 2.10010 0.00000 0.00000 0.00001 0.00001 2.10011 A4 2.09398 0.00000 0.00000 -0.00008 -0.00009 2.09389 A5 2.09308 0.00000 0.00000 -0.00007 -0.00007 2.09301 A6 2.02912 0.00000 0.00000 -0.00007 -0.00007 2.02905 A7 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A8 2.09292 0.00000 0.00000 0.00010 0.00010 2.09302 A9 2.02902 0.00000 0.00000 0.00006 0.00006 2.02908 A10 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A11 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A12 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A13 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A14 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A15 1.98198 0.00001 0.00000 0.00001 0.00001 1.98200 A16 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 A17 1.91888 0.00000 0.00000 0.00000 0.00000 1.91887 A18 1.90378 0.00000 0.00000 0.00000 0.00000 1.90379 A19 1.98198 0.00000 0.00000 0.00001 0.00001 1.98200 A20 1.92132 0.00000 0.00000 -0.00003 -0.00003 1.92129 A21 1.87548 0.00000 0.00000 0.00002 0.00002 1.87549 A22 1.91889 0.00000 0.00000 -0.00002 -0.00002 1.91887 A23 1.90378 0.00000 0.00000 0.00001 0.00001 1.90379 A24 1.85769 0.00000 0.00000 0.00002 0.00002 1.85770 A25 2.35217 0.00000 0.00000 -0.00004 -0.00004 2.35214 A26 2.02824 0.00000 0.00000 0.00004 0.00004 2.02828 A27 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A28 1.86752 0.00000 0.00000 -0.00004 -0.00004 1.86748 A29 2.10335 0.00000 0.00000 -0.00012 -0.00012 2.10323 A30 2.20186 0.00000 0.00000 -0.00013 -0.00013 2.20173 A31 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A32 1.86745 -0.00001 0.00000 0.00004 0.00004 1.86749 A33 2.20169 0.00000 0.00000 0.00007 0.00007 2.20176 A34 2.10321 0.00000 0.00000 0.00005 0.00005 2.10326 A35 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A36 2.02831 0.00000 0.00000 -0.00004 -0.00004 2.02826 A37 2.35211 0.00000 0.00000 0.00004 0.00004 2.35214 D1 -2.95315 0.00000 0.00000 -0.00059 -0.00059 -2.95374 D2 0.58773 0.00000 0.00000 0.00006 0.00006 0.58779 D3 0.01884 0.00000 0.00000 -0.00055 -0.00055 0.01829 D4 -2.72347 0.00000 0.00000 0.00010 0.00010 -2.72337 D5 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D6 2.97279 0.00000 0.00000 -0.00009 -0.00009 2.97270 D7 -2.97257 0.00000 0.00000 -0.00020 -0.00020 -2.97277 D8 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D9 -0.56209 0.00000 0.00000 -0.00008 -0.00008 -0.56216 D10 -2.72202 0.00000 0.00000 -0.00004 -0.00004 -2.72205 D11 1.54497 0.00000 0.00000 -0.00005 -0.00005 1.54493 D12 2.96445 0.00000 0.00000 0.00056 0.00056 2.96501 D13 0.80452 0.00000 0.00000 0.00060 0.00060 0.80512 D14 -1.21167 0.00000 0.00000 0.00059 0.00059 -1.21109 D15 2.95392 0.00000 0.00000 -0.00039 -0.00039 2.95353 D16 -0.01803 0.00000 0.00000 -0.00046 -0.00046 -0.01849 D17 -0.58801 0.00000 0.00000 0.00022 0.00022 -0.58779 D18 2.72322 0.00000 0.00000 0.00015 0.00015 2.72338 D19 2.72240 0.00000 0.00000 -0.00021 -0.00021 2.72218 D20 -1.54457 0.00000 0.00000 -0.00023 -0.00023 -1.54480 D21 0.56249 0.00000 0.00000 -0.00022 -0.00022 0.56227 D22 -0.80516 0.00001 0.00000 0.00037 0.00037 -0.80479 D23 1.21106 0.00000 0.00000 0.00036 0.00036 1.21142 D24 -2.96506 0.00000 0.00000 0.00036 0.00036 -2.96470 D25 -0.00024 0.00000 0.00000 0.00018 0.00018 -0.00007 D26 2.16101 0.00000 0.00000 0.00013 0.00013 2.16114 D27 -2.09130 0.00000 0.00000 0.00014 0.00014 -2.09115 D28 -2.16147 0.00000 0.00000 0.00017 0.00017 -2.16131 D29 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00010 D30 2.03066 0.00000 0.00000 0.00013 0.00013 2.03079 D31 2.09081 0.00000 0.00000 0.00017 0.00017 2.09098 D32 -2.03113 0.00000 0.00000 0.00013 0.00013 -2.03100 D33 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00011 D34 3.12580 0.00000 0.00000 0.00011 0.00011 3.12591 D35 0.44355 0.00001 0.00000 0.00071 0.00071 0.44426 D36 -0.00560 0.00000 0.00000 0.00003 0.00003 -0.00557 D37 -2.68785 0.00001 0.00000 0.00063 0.00063 -2.68722 D38 -3.12433 0.00000 0.00000 -0.00022 -0.00022 -3.12455 D39 0.00920 0.00000 0.00000 -0.00016 -0.00016 0.00904 D40 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002 D41 -2.64807 0.00001 0.00000 -0.00022 -0.00022 -2.64829 D42 2.64873 -0.00001 0.00000 -0.00053 -0.00053 2.64820 D43 0.00075 0.00000 0.00000 -0.00086 -0.00086 -0.00011 D44 -0.00926 0.00000 0.00000 0.00023 0.00023 -0.00903 D45 3.12426 0.00000 0.00000 0.00032 0.00032 3.12459 D46 0.00575 0.00000 0.00000 -0.00021 -0.00021 0.00554 D47 -3.12564 0.00000 0.00000 -0.00033 -0.00033 -3.12597 D48 2.68721 -0.00001 0.00000 0.00010 0.00010 2.68731 D49 -0.44418 -0.00001 0.00000 -0.00002 -0.00002 -0.44420 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-4.743022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,17) 2.7069 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R7 R(2,17) 2.163 -DE/DX = 0.0 ! ! R8 R(2,20) 2.3996 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,19) 2.1618 -DE/DX = 0.0 ! ! R13 R(3,22) 2.3989 -DE/DX = 0.0 ! ! R14 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(4,19) 2.7063 -DE/DX = 0.0 ! ! R16 R(7,19) 2.5603 -DE/DX = 0.0 ! ! R17 R(8,17) 2.5612 -DE/DX = 0.0 ! ! R18 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R19 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R20 R(9,12) 1.523 -DE/DX = 0.0 ! ! R21 R(9,19) 2.7276 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R23 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R24 R(12,17) 2.728 -DE/DX = 0.0 ! ! R25 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4891 -DE/DX = 0.0 ! ! R27 R(16,18) 1.409 -DE/DX = 0.0 ! ! R28 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R30 R(18,21) 1.409 -DE/DX = 0.0 ! ! R31 R(19,21) 1.4892 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0929 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2159 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7329 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3271 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9762 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9247 -DE/DX = 0.0 ! ! A6 A(8,2,12) 116.2599 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9701 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.9155 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.2544 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2155 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.732 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.0828 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.457 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.5591 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9435 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0788 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.5593 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.0834 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.4569 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9443 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0787 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.4376 -DE/DX = 0.0 ! ! A25 A(15,16,17) 134.7695 -DE/DX = 0.0 ! ! A26 A(15,16,18) 116.2097 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0186 -DE/DX = 0.0 ! ! A28 A(16,17,19) 107.0013 -DE/DX = 0.0 ! ! A29 A(16,17,20) 120.5131 -DE/DX = 0.0 ! ! A30 A(19,17,20) 126.1574 -DE/DX = 0.0 ! ! A31 A(16,18,21) 107.9618 -DE/DX = 0.0 ! ! A32 A(17,19,21) 106.997 -DE/DX = 0.0 ! ! A33 A(17,19,22) 126.1477 -DE/DX = 0.0 ! ! A34 A(21,19,22) 120.505 -DE/DX = 0.0 ! ! A35 A(18,21,19) 109.0185 -DE/DX = 0.0 ! ! A36 A(18,21,23) 116.2134 -DE/DX = 0.0 ! ! A37 A(19,21,23) 134.7658 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2029 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6742 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.0795 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -156.0434 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0074 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3285 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.316 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0051 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -32.2052 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) -155.9601 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) 88.5205 -DE/DX = 0.0 ! ! D12 D(8,2,12,9) 169.8504 -DE/DX = 0.0 ! ! D13 D(8,2,12,13) 46.0955 -DE/DX = 0.0 ! ! D14 D(8,2,12,14) -69.4238 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 169.2471 -DE/DX = 0.0 ! ! D16 D(7,3,4,6) -1.0333 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -33.6903 -DE/DX = 0.0 ! ! D18 D(9,3,4,6) 156.0293 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 155.9818 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -88.4974 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 32.2284 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) -46.1321 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) 69.3888 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -169.8854 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) -0.014 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) 123.8166 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) -119.8224 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -123.8432 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -0.0126 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 116.3484 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 119.7944 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -116.375 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -0.014 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.0954 -DE/DX = 0.0 ! ! D35 D(15,16,17,20) 25.4138 -DE/DX = 0.0 ! ! D36 D(18,16,17,19) -0.321 -DE/DX = 0.0 ! ! D37 D(18,16,17,20) -154.0026 -DE/DX = 0.0 ! ! D38 D(15,16,18,21) -179.0109 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 0.5273 -DE/DX = 0.0 ! ! D40 D(16,17,19,21) -0.005 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -151.7231 -DE/DX = 0.0 ! ! D42 D(20,17,19,21) 151.761 -DE/DX = 0.0 ! ! D43 D(20,17,19,22) 0.0429 -DE/DX = 0.0 ! ! D44 D(16,18,21,19) -0.5304 -DE/DX = 0.0 ! ! D45 D(16,18,21,23) 179.0071 -DE/DX = 0.0 ! ! D46 D(17,19,21,18) 0.3294 -DE/DX = 0.0 ! ! D47 D(17,19,21,23) -179.0861 -DE/DX = 0.0 ! ! D48 D(22,19,21,18) 153.9658 -DE/DX = 0.0 ! ! D49 D(22,19,21,23) -25.4497 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001798 -0.032638 0.022107 2 6 0 -0.013789 0.034085 1.413467 3 6 0 2.388366 0.033399 0.149350 4 6 0 1.234652 -0.032912 -0.628610 5 1 0 -0.925096 -0.242786 -0.538898 6 1 0 1.294954 -0.243191 -1.707270 7 1 0 3.374201 -0.142469 -0.311543 8 1 0 -0.951697 -0.142049 1.965260 9 6 0 2.384180 0.812076 1.420326 10 1 0 3.180357 0.426508 2.111169 11 1 0 2.667431 1.872334 1.167863 12 6 0 1.036490 0.812291 2.129635 13 1 0 1.155031 0.426615 3.177028 14 1 0 0.668405 1.872683 2.220271 15 8 0 -1.158384 -3.123276 1.089814 16 6 0 0.002287 -2.763146 0.976416 17 6 0 0.911138 -1.888700 1.768144 18 8 0 0.703843 -3.265843 -0.137313 19 6 0 2.157392 -1.888492 1.111892 20 1 0 0.745898 -1.740940 2.838312 21 6 0 2.018985 -2.762975 -0.085550 22 1 0 3.133236 -1.741169 1.581468 23 8 0 2.769351 -3.122942 -0.978343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393011 0.000000 3 C 2.394459 2.714469 0.000000 4 C 1.397226 2.394405 1.393081 0.000000 5 H 1.100621 2.172295 3.395437 2.171775 0.000000 6 H 2.171783 3.395392 2.172347 1.100618 2.508727 7 H 3.394224 3.805957 1.102372 2.165689 4.306473 8 H 2.165669 1.102347 3.805828 3.394141 2.506325 9 C 2.891617 2.521026 1.490549 2.496710 3.987806 10 H 3.834202 3.292924 2.151864 3.391640 4.932094 11 H 3.473681 3.260126 2.120596 2.984985 4.504777 12 C 2.496722 1.490499 2.521065 2.891635 3.475928 13 H 3.391563 2.151830 3.292806 3.834109 4.310816 14 H 2.985188 2.120558 3.260359 3.473910 3.824587 15 O 3.468391 3.373985 4.840301 4.269656 3.317281 16 C 2.892472 2.831214 3.768033 3.398384 3.083574 17 C 2.706855 2.162957 2.914989 3.048449 3.376867 18 O 3.313149 3.716105 3.715480 3.312850 3.457396 19 C 3.048594 2.915694 2.161828 2.706284 3.864607 20 H 3.377626 2.399587 3.616143 3.895612 4.054902 21 C 3.398514 3.768656 2.830429 2.891944 3.901857 22 H 3.896040 3.617115 2.398935 3.377457 4.817797 23 O 4.269678 4.840810 3.373327 3.467838 4.705034 6 7 8 9 10 6 H 0.000000 7 H 2.506286 0.000000 8 H 4.306408 4.888479 0.000000 9 C 3.475897 2.211486 3.512176 0.000000 10 H 4.310884 2.496166 4.173537 1.122419 0.000000 11 H 3.824334 2.597615 4.218016 1.126106 1.800926 12 C 3.987817 3.512238 2.211486 1.522953 2.178379 13 H 4.931997 4.173572 2.496010 2.178391 2.288667 14 H 4.505004 4.218086 2.597865 2.169949 2.900556 15 O 4.705044 5.602977 3.113975 5.305280 5.698141 16 C 3.901708 4.460559 2.959400 4.318875 4.643456 17 C 3.864391 3.666211 2.561210 3.095969 3.259940 18 O 3.456964 4.112983 4.113358 4.677521 4.982193 19 C 3.376165 2.560349 3.666706 2.727569 2.721072 20 H 4.817367 4.402803 2.490080 3.348513 3.339634 21 C 3.082776 2.958840 4.460944 3.896412 4.043163 22 H 4.054506 2.489457 4.403539 2.665729 2.231956 23 O 3.316345 3.113468 5.603278 4.624537 4.723622 11 12 13 14 15 11 H 0.000000 12 C 2.169945 0.000000 13 H 2.900724 1.122422 0.000000 14 H 2.259129 1.126113 1.800917 0.000000 15 O 6.292780 4.624650 4.723355 5.438262 0.000000 16 C 5.350450 3.896568 4.043030 4.845802 1.220538 17 C 4.194076 2.727956 2.721236 3.796226 2.503444 18 O 5.653320 4.677701 4.982237 5.653663 2.234739 19 C 3.795666 3.096199 3.260251 4.194284 3.538298 20 H 4.420230 2.665644 2.231684 3.666913 2.931619 21 C 4.845371 4.319129 4.643740 5.350720 3.406901 22 H 3.666804 3.349178 3.340419 4.420790 4.535411 23 O 5.437773 5.305506 5.698465 6.292962 4.438962 16 17 18 19 20 16 C 0.000000 17 C 1.489127 0.000000 18 O 1.408999 2.360140 0.000000 19 C 2.329775 1.408480 2.360173 0.000000 20 H 2.250448 1.092884 3.343867 2.234863 0.000000 21 C 2.279219 2.329778 1.408954 1.489210 3.348772 22 H 3.348637 2.234801 3.343769 1.092922 2.697969 23 O 3.406931 3.538291 2.234743 2.503487 4.535543 21 22 23 21 C 0.000000 22 H 2.250466 0.000000 23 O 1.220535 2.931611 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 -0.846336 0.698458 1.436249 2 6 0 -1.303837 1.357166 0.297269 3 6 0 -1.302928 -1.357302 0.296596 4 6 0 -0.845930 -0.698768 1.435965 5 1 0 -0.349409 1.254180 2.245943 6 1 0 -0.348760 -1.254547 2.245467 7 1 0 -1.152782 -2.444316 0.191332 8 1 0 -1.153742 2.444163 0.192006 9 6 0 -2.401441 -0.761679 -0.515955 10 1 0 -2.352244 -1.144348 -1.569980 11 1 0 -3.375880 -1.130076 -0.088326 12 6 0 -2.401818 0.761274 -0.515712 13 1 0 -2.352578 1.144319 -1.569602 14 1 0 -3.376550 1.129053 -0.088201 15 8 0 1.949227 2.219698 0.057702 16 6 0 1.466753 1.139762 -0.243413 17 6 0 0.277309 0.704201 -1.026362 18 8 0 2.154780 0.000254 0.218558 19 6 0 0.277367 -0.704279 -1.026178 20 1 0 -0.142535 1.348891 -1.802571 21 6 0 1.467007 -1.139457 -0.243157 22 1 0 -0.141911 -1.349078 -1.802656 23 8 0 1.949682 -2.219264 0.058086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578162 0.8581361 0.6509976 ********************************************************************** 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 -- -1.55310 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81045 -0.68083 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36847 -0.34507 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083366 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150253 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861282 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900630 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909893 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265225 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678909 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207099 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258718 19 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.206663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826715 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678959 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826734 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265211 Mulliken atomic charges: 1 1 C -0.150375 2 C -0.083366 3 C -0.083523 4 C -0.150253 5 H 0.152712 6 H 0.152712 7 H 0.138718 8 H 0.138731 9 C -0.140031 10 H 0.090094 11 H 0.099370 12 C -0.140048 13 H 0.090107 14 H 0.099385 15 O -0.265225 16 C 0.321091 17 C -0.207099 18 O -0.258718 19 C -0.206663 20 H 0.173285 21 C 0.321041 22 H 0.173266 23 O -0.265211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002337 2 C 0.055365 3 C 0.055195 4 C 0.002459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.049433 10 H 0.000000 11 H 0.000000 12 C 0.049444 13 H 0.000000 14 H 0.000000 15 O -0.265225 16 C 0.321091 17 C -0.033814 18 O -0.258718 19 C -0.033397 20 H 0.000000 21 C 0.321041 22 H 0.000000 23 O -0.265211 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,3,D2,0 H,4,B5,1,A4,2,D3,0 H,3,B6,1,A5,4,D4,0 H,2,B7,1,A6,4,D5,0 C,3,B8,1,A7,4,D6,0 H,9,B9,3,A8,1,D7,0 H,9,B10,3,A9,1,D8,0 C,2,B11,1,A10,4,D9,0 H,12,B12,2,A11,1,D10,0 H,12,B13,2,A12,1,D11,0 O,2,B14,1,A13,4,D12,0 C,15,B15,2,A14,1,D13,0 C,16,B16,15,A15,2,D14,0 O,16,B17,15,A16,2,D15,0 C,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 C,18,B20,16,A19,15,D18,0 H,19,B21,17,A20,16,D19,0 O,21,B22,18,A21,16,D20,0 Variables: B1=1.39301063 B2=2.3944591 B3=1.39722626 B4=1.10062132 B5=1.10061835 B6=1.10237214 B7=1.10234715 B8=1.49054886 B9=1.12241898 B10=1.12610625 B11=1.49049925 B12=1.12242223 B13=1.12611321 B14=3.37398524 B15=1.22053758 B16=1.48912692 B17=1.40899908 B18=1.40847997 B19=1.09288427 B20=1.4089543 B21=1.09292201 B22=1.22053472 A1=87.37458269 A2=118.21593073 A3=120.32705978 A4=120.32810058 A5=150.00441488 A6=119.97617691 A7=93.26286939 A8=110.08283249 A9=107.4570212 A10=119.92471813 A11=110.08335004 A12=107.45694591 A13=82.08436317 A14=53.85687406 A15=134.76951008 A16=116.20970127 A17=107.00129805 A18=120.51314639 A19=107.96176447 A20=126.14773105 A21=116.21339601 D1=-0.00377645 D2=-170.31597738 D3=170.32846818 D4=-18.86239655 D5=-169.20293219 D6=151.21156418 D7=139.38197245 D8=-105.09717545 D9=33.6742079 D10=-155.96014315 D11=88.52051613 D12=-111.54128132 D13=77.86977083 D14=46.83656307 D15=-133.77844056 D16=179.09537 D17=25.41377591 D18=-179.01087582 D19=-151.72310283 D20=179.00707263 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcfc ,ts,noeigen) freq ram1 geom=connectivity||DA2TSEndoOpt||0,1|C,-0.00179 80424,-0.0326380663,0.0221068481|C,-0.0137891679,0.0340845007,1.413466 9515|C,2.3883656761,0.0333992087,0.1493501732|C,1.2346518486,-0.032911 6659,-0.6286103097|H,-0.9250956692,-0.2427858909,-0.5388981995|H,1.294 9536971,-0.2431913554,-1.7072700804|H,3.3742014125,-0.1424691651,-0.31 15430365|H,-0.9516966116,-0.1420490587,1.9652602335|C,2.3841798886,0.8 120763342,1.4203263018|H,3.1803565947,0.4265078398,2.1111692273|H,2.66 74305213,1.8723342531,1.1678634109|C,1.0364897595,0.8122913659,2.12963 4716|H,1.1550312131,0.4266154722,3.1770284793|H,0.6684050756,1.8726826 673,2.2202708799|O,-1.1583844248,-3.1232762829,1.0898143875|C,0.002287 3415,-2.7631459768,0.9764160114|C,0.9111379099,-1.8886997037,1.7681440 932|O,0.7038433341,-3.265843004,-0.1373134465|C,2.1573919045,-1.888491 5948,1.1118920331|H,0.7458982779,-1.7409399388,2.8383118151|C,2.018984 6986,-2.7629752363,-0.0855504217|H,3.1332364617,-1.7411688438,1.581468 3517|O,2.7693511111,-3.1229421769,-0.9783432546||Version=IA32W-G03RevE .01|State=1-A|HF=-0.0515943|RMSD=0.000e+000|RMSF=9.796e-006|Thermal=0. |Dipole=0.6800518,1.9381731,1.2914597|PG=C01 [X(C10H10O3)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 15:37:46 2010. 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; ------------ DA2TSEndoOpt ------------ Redundant internal coordinates taken from checkpoint file: C:\g03w\Scratch\OptDA2TSEndo.chk Charge = 0 Multiplicity = 1 C,0,-0.0017980424,-0.0326380663,0.0221068481 C,0,-0.0137891679,0.0340845007,1.4134669515 C,0,2.3883656761,0.0333992087,0.1493501732 C,0,1.2346518486,-0.0329116659,-0.6286103097 H,0,-0.9250956692,-0.2427858909,-0.5388981995 H,0,1.2949536971,-0.2431913554,-1.7072700804 H,0,3.3742014125,-0.1424691651,-0.3115430365 H,0,-0.9516966116,-0.1420490587,1.9652602335 C,0,2.3841798886,0.8120763342,1.4203263018 H,0,3.1803565947,0.4265078398,2.1111692273 H,0,2.6674305213,1.8723342531,1.1678634109 C,0,1.0364897595,0.8122913659,2.129634716 H,0,1.1550312131,0.4266154722,3.1770284793 H,0,0.6684050756,1.8726826673,2.2202708799 O,0,-1.1583844248,-3.1232762829,1.0898143875 C,0,0.0022873415,-2.7631459768,0.9764160114 C,0,0.9111379099,-1.8886997037,1.7681440932 O,0,0.7038433341,-3.265843004,-0.1373134465 C,0,2.1573919045,-1.8884915948,1.1118920331 H,0,0.7458982779,-1.7409399388,2.8383118151 C,0,2.0189846986,-2.7629752363,-0.0855504217 H,0,3.1332364617,-1.7411688438,1.5814683517 O,0,2.7693511111,-3.1229421769,-0.9783432546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.7069 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.163 calculate D2E/DX2 analytically ! ! R8 R(2,20) 2.3996 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(3,19) 2.1618 calculate D2E/DX2 analytically ! ! R13 R(3,22) 2.3989 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(4,19) 2.7063 calculate D2E/DX2 analytically ! ! R16 R(7,19) 2.5603 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.5612 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R21 R(9,19) 2.7276 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(12,17) 2.728 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4891 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.409 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.4085 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.409 calculate D2E/DX2 analytically ! ! R31 R(19,21) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2159 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7329 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3271 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9762 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9247 calculate D2E/DX2 analytically ! ! A6 A(8,2,12) 116.2599 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.9701 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.9155 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 116.2544 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2155 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.3281 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.732 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.0828 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.457 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.5591 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.4391 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9435 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.0788 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.5593 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 110.0834 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 107.4569 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9443 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.0787 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.4376 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 134.7695 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 116.2097 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.0186 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 107.0013 calculate D2E/DX2 analytically ! ! A29 A(16,17,20) 120.5131 calculate D2E/DX2 analytically ! ! A30 A(19,17,20) 126.1574 calculate D2E/DX2 analytically ! ! A31 A(16,18,21) 107.9618 calculate D2E/DX2 analytically ! ! A32 A(17,19,21) 106.997 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 126.1477 calculate D2E/DX2 analytically ! ! A34 A(21,19,22) 120.505 calculate D2E/DX2 analytically ! ! A35 A(18,21,19) 109.0185 calculate D2E/DX2 analytically ! ! A36 A(18,21,23) 116.2134 calculate D2E/DX2 analytically ! ! A37 A(19,21,23) 134.7658 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2029 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6742 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 1.0795 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -156.0434 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0074 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 170.3285 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -170.316 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0051 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -32.2052 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) -155.9601 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) 88.5205 calculate D2E/DX2 analytically ! ! D12 D(8,2,12,9) 169.8504 calculate D2E/DX2 analytically ! ! D13 D(8,2,12,13) 46.0955 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,14) -69.4238 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 169.2471 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,6) -1.0333 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -33.6903 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,6) 156.0293 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 155.9818 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -88.4974 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 32.2284 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) -46.1321 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) 69.3888 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -169.8854 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) -0.014 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) 123.8166 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) -119.8224 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -123.8432 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -0.0126 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 116.3484 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 119.7944 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -116.375 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -0.014 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) 179.0954 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,20) 25.4138 calculate D2E/DX2 analytically ! ! D36 D(18,16,17,19) -0.321 calculate D2E/DX2 analytically ! ! D37 D(18,16,17,20) -154.0026 calculate D2E/DX2 analytically ! ! D38 D(15,16,18,21) -179.0109 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 0.5273 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,21) -0.005 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -151.7231 calculate D2E/DX2 analytically ! ! D42 D(20,17,19,21) 151.761 calculate D2E/DX2 analytically ! ! D43 D(20,17,19,22) 0.0429 calculate D2E/DX2 analytically ! ! D44 D(16,18,21,19) -0.5304 calculate D2E/DX2 analytically ! ! D45 D(16,18,21,23) 179.0071 calculate D2E/DX2 analytically ! ! D46 D(17,19,21,18) 0.3294 calculate D2E/DX2 analytically ! ! D47 D(17,19,21,23) -179.0861 calculate D2E/DX2 analytically ! ! D48 D(22,19,21,18) 153.9658 calculate D2E/DX2 analytically ! ! D49 D(22,19,21,23) -25.4497 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 -0.001798 -0.032638 0.022107 2 6 0 -0.013789 0.034085 1.413467 3 6 0 2.388366 0.033399 0.149350 4 6 0 1.234652 -0.032912 -0.628610 5 1 0 -0.925096 -0.242786 -0.538898 6 1 0 1.294954 -0.243191 -1.707270 7 1 0 3.374201 -0.142469 -0.311543 8 1 0 -0.951697 -0.142049 1.965260 9 6 0 2.384180 0.812076 1.420326 10 1 0 3.180357 0.426508 2.111169 11 1 0 2.667431 1.872334 1.167863 12 6 0 1.036490 0.812291 2.129635 13 1 0 1.155031 0.426615 3.177028 14 1 0 0.668405 1.872683 2.220271 15 8 0 -1.158384 -3.123276 1.089814 16 6 0 0.002287 -2.763146 0.976416 17 6 0 0.911138 -1.888700 1.768144 18 8 0 0.703843 -3.265843 -0.137313 19 6 0 2.157392 -1.888492 1.111892 20 1 0 0.745898 -1.740940 2.838312 21 6 0 2.018985 -2.762975 -0.085550 22 1 0 3.133236 -1.741169 1.581468 23 8 0 2.769351 -3.122942 -0.978343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393011 0.000000 3 C 2.394459 2.714469 0.000000 4 C 1.397226 2.394405 1.393081 0.000000 5 H 1.100621 2.172295 3.395437 2.171775 0.000000 6 H 2.171783 3.395392 2.172347 1.100618 2.508727 7 H 3.394224 3.805957 1.102372 2.165689 4.306473 8 H 2.165669 1.102347 3.805828 3.394141 2.506325 9 C 2.891617 2.521026 1.490549 2.496710 3.987806 10 H 3.834202 3.292924 2.151864 3.391640 4.932094 11 H 3.473681 3.260126 2.120596 2.984985 4.504777 12 C 2.496722 1.490499 2.521065 2.891635 3.475928 13 H 3.391563 2.151830 3.292806 3.834109 4.310816 14 H 2.985188 2.120558 3.260359 3.473910 3.824587 15 O 3.468391 3.373985 4.840301 4.269656 3.317281 16 C 2.892472 2.831214 3.768033 3.398384 3.083574 17 C 2.706855 2.162957 2.914989 3.048449 3.376867 18 O 3.313149 3.716105 3.715480 3.312850 3.457396 19 C 3.048594 2.915694 2.161828 2.706284 3.864607 20 H 3.377626 2.399587 3.616143 3.895612 4.054902 21 C 3.398514 3.768656 2.830429 2.891944 3.901857 22 H 3.896040 3.617115 2.398935 3.377457 4.817797 23 O 4.269678 4.840810 3.373327 3.467838 4.705034 6 7 8 9 10 6 H 0.000000 7 H 2.506286 0.000000 8 H 4.306408 4.888479 0.000000 9 C 3.475897 2.211486 3.512176 0.000000 10 H 4.310884 2.496166 4.173537 1.122419 0.000000 11 H 3.824334 2.597615 4.218016 1.126106 1.800926 12 C 3.987817 3.512238 2.211486 1.522953 2.178379 13 H 4.931997 4.173572 2.496010 2.178391 2.288667 14 H 4.505004 4.218086 2.597865 2.169949 2.900556 15 O 4.705044 5.602977 3.113975 5.305280 5.698141 16 C 3.901708 4.460559 2.959400 4.318875 4.643456 17 C 3.864391 3.666211 2.561210 3.095969 3.259940 18 O 3.456964 4.112983 4.113358 4.677521 4.982193 19 C 3.376165 2.560349 3.666706 2.727569 2.721072 20 H 4.817367 4.402803 2.490080 3.348513 3.339634 21 C 3.082776 2.958840 4.460944 3.896412 4.043163 22 H 4.054506 2.489457 4.403539 2.665729 2.231956 23 O 3.316345 3.113468 5.603278 4.624537 4.723622 11 12 13 14 15 11 H 0.000000 12 C 2.169945 0.000000 13 H 2.900724 1.122422 0.000000 14 H 2.259129 1.126113 1.800917 0.000000 15 O 6.292780 4.624650 4.723355 5.438262 0.000000 16 C 5.350450 3.896568 4.043030 4.845802 1.220538 17 C 4.194076 2.727956 2.721236 3.796226 2.503444 18 O 5.653320 4.677701 4.982237 5.653663 2.234739 19 C 3.795666 3.096199 3.260251 4.194284 3.538298 20 H 4.420230 2.665644 2.231684 3.666913 2.931619 21 C 4.845371 4.319129 4.643740 5.350720 3.406901 22 H 3.666804 3.349178 3.340419 4.420790 4.535411 23 O 5.437773 5.305506 5.698465 6.292962 4.438962 16 17 18 19 20 16 C 0.000000 17 C 1.489127 0.000000 18 O 1.408999 2.360140 0.000000 19 C 2.329775 1.408480 2.360173 0.000000 20 H 2.250448 1.092884 3.343867 2.234863 0.000000 21 C 2.279219 2.329778 1.408954 1.489210 3.348772 22 H 3.348637 2.234801 3.343769 1.092922 2.697969 23 O 3.406931 3.538291 2.234743 2.503487 4.535543 21 22 23 21 C 0.000000 22 H 2.250466 0.000000 23 O 1.220535 2.931611 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 -0.846336 0.698458 1.436249 2 6 0 -1.303837 1.357166 0.297269 3 6 0 -1.302928 -1.357302 0.296596 4 6 0 -0.845930 -0.698768 1.435965 5 1 0 -0.349409 1.254180 2.245943 6 1 0 -0.348760 -1.254547 2.245467 7 1 0 -1.152782 -2.444316 0.191332 8 1 0 -1.153742 2.444163 0.192006 9 6 0 -2.401441 -0.761679 -0.515955 10 1 0 -2.352244 -1.144348 -1.569980 11 1 0 -3.375880 -1.130076 -0.088326 12 6 0 -2.401818 0.761274 -0.515712 13 1 0 -2.352578 1.144319 -1.569602 14 1 0 -3.376550 1.129053 -0.088201 15 8 0 1.949227 2.219698 0.057702 16 6 0 1.466753 1.139762 -0.243413 17 6 0 0.277309 0.704201 -1.026362 18 8 0 2.154780 0.000254 0.218558 19 6 0 0.277367 -0.704279 -1.026178 20 1 0 -0.142535 1.348891 -1.802571 21 6 0 1.467007 -1.139457 -0.243157 22 1 0 -0.141911 -1.349078 -1.802656 23 8 0 1.949682 -2.219264 0.058086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578162 0.8581361 0.6509976 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 422.5767965885 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: C:\g03w\Scratch\OptDA2TSEndo.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= 12.484496 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424744 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306297 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442578 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403446 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403802 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404016 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403920 Diff= 0.959D-04 RMSDP= 0.105D-04. It= 9 PL= 0.181D-04 DiagD=F ESCF= -1.403922 Diff=-0.177D-05 RMSDP= 0.174D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403925 Diff=-0.332D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403924 Diff= 0.136D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403924 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403924 Diff=-0.383D-07 RMSDP= 0.294D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403924 Diff= 0.781D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403924 Diff=-0.773D-07 RMSDP= 0.698D-05. It= 16 PL= 0.340D-06 DiagD=F ESCF= -1.403924 Diff=-0.436D-06 RMSDP= 0.614D-07. It= 17 PL= 0.168D-06 DiagD=F ESCF= -1.403924 Diff= 0.334D-06 RMSDP= 0.446D-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= 46 J= 44 Difference= 1.6781110830D-04 Max difference between analytic and numerical forces: I= 44 Difference= 1.1631739033D-04 Energy= -0.051594258954 NIter= 18. Dipole moment= -2.304652 -0.000475 -0.758560 ********************************************************************** 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 -- -1.55310 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81045 -0.68083 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36847 -0.34507 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083366 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150253 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861282 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900630 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909893 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265225 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678909 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207099 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258718 19 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 4.206663 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826715 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678959 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826734 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265211 Mulliken atomic charges: 1 1 C -0.150375 2 C -0.083366 3 C -0.083524 4 C -0.150253 5 H 0.152712 6 H 0.152712 7 H 0.138718 8 H 0.138731 9 C -0.140031 10 H 0.090094 11 H 0.099370 12 C -0.140048 13 H 0.090107 14 H 0.099385 15 O -0.265225 16 C 0.321091 17 C -0.207099 18 O -0.258718 19 C -0.206663 20 H 0.173285 21 C 0.321041 22 H 0.173266 23 O -0.265211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002337 2 C 0.055364 3 C 0.055194 4 C 0.002459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.049433 10 H 0.000000 11 H 0.000000 12 C 0.049444 13 H 0.000000 14 H 0.000000 15 O -0.265225 16 C 0.321091 17 C -0.033814 18 O -0.258718 19 C -0.033397 20 H 0.000000 21 C 0.321041 22 H 0.000000 23 O -0.265211 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.189314 2 C -0.065855 3 C -0.066946 4 C -0.188618 5 H 0.147455 6 H 0.147458 7 H 0.098214 8 H 0.098120 9 C -0.041782 10 H 0.036076 11 H 0.050488 12 C -0.041994 13 H 0.036106 14 H 0.050529 15 O -0.710999 16 C 1.115333 17 C -0.151502 18 O -0.809915 19 C -0.150178 20 H 0.116907 21 C 1.114921 22 H 0.116812 23 O -0.710895 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041859 2 C 0.032266 3 C 0.031268 4 C -0.041160 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044782 10 H 0.000000 11 H 0.000000 12 C 0.044641 13 H 0.000000 14 H 0.000000 15 O -0.710999 16 C 1.115333 17 C -0.034594 18 O -0.809915 19 C -0.033366 20 H 0.000000 21 C 1.114921 22 H 0.000000 23 O -0.710895 Sum of APT charges= 0.00042 Full mass-weighted force constant matrix: Low frequencies --- -805.6148 -5.2022 -4.3083 -2.8599 0.0143 0.0540 Low frequencies --- 0.1316 62.2626 111.6301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5048393 23.6655045 8.9861744 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 -- -805.6148 62.2624 111.6301 Red. masses -- 6.6982 4.3302 6.7996 Frc consts -- 2.5613 0.0099 0.0499 IR Inten -- 71.2999 1.5373 3.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.11 0.00 -0.07 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 10 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 11 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 12 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 19 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.00 -0.18 21 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 22 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.4984 166.2199 188.1632 Red. masses -- 7.1901 15.5284 2.2237 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2326 0.9948 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.03 -0.05 0.00 0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 -0.05 -0.02 3 6 -0.12 0.07 0.06 -0.02 0.00 0.00 -0.09 -0.05 0.02 4 6 -0.08 0.08 0.04 -0.05 0.00 0.01 -0.02 -0.08 0.00 5 1 0.14 0.08 -0.07 -0.07 0.00 0.03 0.00 -0.09 0.02 6 1 -0.16 0.08 0.08 -0.07 0.00 0.03 0.00 -0.09 -0.02 7 1 -0.24 0.05 0.13 -0.01 0.00 0.01 -0.11 -0.05 -0.03 8 1 0.23 0.05 -0.13 -0.01 0.00 0.01 0.11 -0.05 0.03 9 6 -0.02 0.14 -0.02 -0.01 0.00 -0.02 -0.13 0.01 0.12 10 1 0.06 0.16 -0.02 0.01 0.00 -0.02 -0.38 -0.17 0.18 11 1 -0.07 0.16 -0.12 -0.01 0.00 -0.04 -0.11 0.24 0.37 12 6 0.02 0.14 0.02 -0.01 0.00 -0.02 0.13 0.01 -0.12 13 1 -0.06 0.16 0.02 0.01 0.00 -0.02 0.38 -0.17 -0.18 14 1 0.07 0.16 0.11 -0.01 0.00 -0.04 0.11 0.24 -0.37 15 8 -0.31 -0.02 0.15 -0.21 0.01 0.36 -0.01 0.04 0.01 16 6 -0.11 -0.08 0.02 0.07 0.00 -0.08 0.01 0.03 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 18 8 0.00 -0.01 0.00 0.44 0.00 -0.64 0.00 0.03 0.00 19 6 0.02 -0.18 0.06 0.00 0.00 0.02 -0.01 0.02 0.00 20 1 -0.02 -0.26 -0.12 -0.04 0.00 0.04 0.06 0.02 -0.04 21 6 0.12 -0.08 -0.02 0.07 0.00 -0.08 -0.01 0.03 0.00 22 1 0.02 -0.26 0.12 -0.04 0.00 0.04 -0.06 0.02 0.04 23 8 0.32 -0.02 -0.16 -0.21 -0.01 0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7489 241.4846 340.3010 Red. masses -- 4.0737 3.2249 3.0427 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6978 0.6205 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.15 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 7 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 8 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 9 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 10 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 11 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 12 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 14 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 15 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 16 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 17 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 18 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 19 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 20 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 21 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 22 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.3144 447.5775 492.3217 Red. masses -- 10.8525 7.7076 2.1125 Frc consts -- 0.9841 0.9097 0.3017 IR Inten -- 18.5127 0.2208 0.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 0.07 0.00 0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 8 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 9 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 10 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 11 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 12 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 14 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 15 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 16 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 17 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 18 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 19 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 20 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 21 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 22 1 -0.20 0.01 -0.11 0.08 0.18 -0.37 0.03 0.05 -0.07 23 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6512 583.2038 600.5521 Red. masses -- 6.4125 5.5396 5.4339 Frc consts -- 1.1414 1.1101 1.1547 IR Inten -- 11.9081 0.8331 0.8047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 7 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 8 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 9 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 10 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 11 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 12 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 13 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 14 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 15 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 16 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 17 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 18 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 19 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 20 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 21 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 22 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 23 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.7576 698.3098 732.2376 Red. masses -- 7.2744 12.1295 5.9001 Frc consts -- 1.9688 3.4849 1.8639 IR Inten -- 6.6410 1.3865 5.9567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 7 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 8 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 10 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 11 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 12 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 13 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 16 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 17 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 18 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 20 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.21 21 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 22 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.2989 800.2809 801.7264 Red. masses -- 6.3630 1.2573 1.1399 Frc consts -- 2.2419 0.4744 0.4317 IR Inten -- 2.3089 1.3443 62.1904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 4 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 0.04 0.03 -0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 6 1 -0.04 0.03 0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 7 1 -0.13 -0.05 0.12 -0.07 -0.05 0.04 0.39 0.08 -0.26 8 1 0.13 -0.05 -0.12 -0.07 0.05 0.04 0.39 -0.08 -0.27 9 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 10 1 -0.03 0.00 0.01 0.35 0.25 -0.02 0.13 0.08 -0.01 11 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.08 -0.12 12 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 13 1 0.03 0.00 -0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 14 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.08 -0.12 15 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 18 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.27 -0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 20 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 21 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 23 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7071 895.6767 973.8909 Red. masses -- 1.5264 1.1393 1.5919 Frc consts -- 0.6960 0.5385 0.8896 IR Inten -- 1.6679 15.6943 0.1967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.07 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 0.01 0.05 -0.08 -0.05 0.01 0.03 -0.10 0.04 -0.03 5 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 6 1 -0.18 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 8 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.31 -0.01 0.14 9 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 10 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 11 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 12 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 14 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 19 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 20 1 0.01 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.16 -0.31 21 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.02 0.06 0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.6500 982.6918 995.0239 Red. masses -- 1.3117 1.4248 1.9051 Frc consts -- 0.7432 0.8106 1.1113 IR Inten -- 1.7928 6.1619 0.0607 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.06 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 -0.01 4 6 0.06 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 5 1 -0.18 0.00 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.15 -0.48 -0.03 0.26 0.10 -0.08 0.02 7 1 0.38 0.05 -0.23 0.19 0.03 -0.14 -0.27 0.06 0.14 8 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 9 6 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 -0.05 -0.18 0.03 0.02 0.03 -0.01 -0.24 -0.06 -0.08 11 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.12 -0.13 0.14 12 6 -0.01 0.03 -0.03 0.02 0.00 0.00 0.00 -0.04 0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 14 1 -0.07 -0.16 0.01 0.04 0.02 0.06 -0.11 -0.13 -0.14 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.02 0.03 0.00 -0.02 0.06 0.01 -0.04 20 1 0.25 -0.19 -0.27 0.21 -0.11 -0.21 0.33 -0.15 -0.31 21 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 22 1 0.24 0.18 -0.26 -0.22 -0.12 0.22 -0.34 -0.15 0.31 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8507 1060.3689 1071.5893 Red. masses -- 2.1768 1.6499 1.9823 Frc consts -- 1.4379 1.0930 1.3412 IR Inten -- 1.7658 2.2346 7.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 -0.01 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.08 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 6 1 -0.09 -0.17 -0.08 -0.03 -0.19 -0.17 0.03 0.02 -0.02 7 1 -0.26 0.09 -0.45 -0.21 -0.01 0.09 -0.04 -0.03 0.04 8 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.07 0.04 -0.03 -0.04 9 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 10 1 0.09 0.17 0.05 0.40 -0.13 0.16 0.10 0.05 0.02 11 1 0.07 0.16 0.08 -0.11 -0.08 -0.20 -0.09 0.01 -0.15 12 6 0.10 -0.14 0.07 0.01 0.00 -0.12 0.03 0.00 -0.04 13 1 0.07 -0.18 0.04 -0.40 -0.13 -0.16 -0.10 0.04 -0.02 14 1 0.08 -0.17 0.09 0.11 -0.07 0.20 0.09 0.01 0.15 15 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 17 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 18 8 -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 0.16 0.00 19 6 0.03 0.02 0.05 0.04 0.02 -0.01 -0.06 -0.03 -0.09 20 1 0.05 -0.20 -0.11 0.06 -0.18 -0.22 0.56 0.30 0.08 21 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 22 1 0.04 0.19 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1093.9924 1099.5400 1099.7009 Red. masses -- 1.5554 2.4303 1.7802 Frc consts -- 1.0968 1.7311 1.2685 IR Inten -- 5.1926 7.8047 13.8973 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 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 0.00 0.03 -0.02 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.14 -0.34 -0.19 7 1 0.03 0.03 -0.16 -0.04 0.00 -0.05 0.05 0.11 -0.16 8 1 0.03 -0.03 -0.16 -0.03 -0.01 -0.07 -0.05 0.11 0.16 9 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 10 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 11 1 -0.05 0.19 -0.01 -0.02 0.04 -0.04 0.23 -0.18 0.22 12 6 0.03 -0.03 0.02 0.02 -0.02 0.01 -0.10 -0.01 -0.02 13 1 0.06 0.05 0.05 0.00 -0.02 0.00 -0.08 -0.25 -0.10 14 1 -0.05 -0.19 -0.01 0.00 -0.03 -0.02 -0.23 -0.18 -0.23 15 8 0.02 0.05 0.02 0.04 0.07 0.02 0.00 -0.01 0.00 16 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 6 -0.10 0.02 -0.06 -0.13 -0.01 -0.10 0.03 -0.02 -0.01 18 8 0.03 0.00 0.02 0.16 0.00 0.10 0.01 0.06 0.00 19 6 -0.10 -0.02 -0.06 -0.13 0.01 -0.10 -0.04 -0.02 0.00 20 1 0.28 0.55 0.16 -0.43 -0.42 -0.29 -0.03 0.11 0.13 21 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 22 1 0.28 -0.55 0.16 -0.43 0.41 -0.28 0.00 0.14 -0.15 23 8 0.02 -0.05 0.02 0.04 -0.07 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4009 1170.6471 1181.9723 Red. masses -- 1.2116 1.1505 1.2199 Frc consts -- 0.9695 0.9289 1.0042 IR Inten -- 1.6864 1.5441 0.7354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.39 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.39 -0.25 7 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 10 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 0.11 -0.03 11 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 12 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4468 1204.1399 1209.2156 Red. masses -- 1.4189 1.1375 3.1600 Frc consts -- 1.2068 0.9718 2.7223 IR Inten -- 1.1342 29.7812 237.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.14 0.07 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.14 -0.07 7 1 -0.14 -0.09 -0.16 -0.33 -0.01 -0.46 0.18 0.00 0.30 8 1 -0.14 0.09 -0.16 0.33 -0.01 0.46 -0.18 0.00 -0.30 9 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 11 1 -0.13 0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 12 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 14 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 17 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 18 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 19 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.02 20 1 -0.07 0.01 0.04 -0.03 -0.07 -0.06 -0.33 -0.34 -0.16 21 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 22 1 -0.07 -0.01 0.04 0.03 -0.07 0.06 0.33 -0.34 0.16 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3980 1306.5644 1335.6085 Red. masses -- 1.1159 2.8550 1.3217 Frc consts -- 1.0116 2.8716 1.3891 IR Inten -- 2.6854 11.1398 0.0599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 7 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 11 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 14 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 15 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 17 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 20 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 21 6 0.00 0.00 0.00 -0.09 -0.04 -0.05 -0.01 0.00 0.00 22 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4441 1391.5742 1403.9089 Red. masses -- 1.1131 8.0351 1.4220 Frc consts -- 1.2698 9.1676 1.6513 IR Inten -- 2.6467 207.3952 10.7003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.09 -0.04 0.09 8 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.09 0.04 0.09 9 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 10 1 -0.44 -0.24 0.08 -0.16 -0.06 0.02 0.48 0.12 -0.03 11 1 -0.07 -0.25 -0.41 -0.02 -0.09 -0.15 0.11 0.17 0.42 12 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 13 1 0.44 -0.24 -0.08 -0.15 0.05 0.01 0.48 -0.12 -0.03 14 1 0.07 -0.25 0.41 -0.02 0.08 -0.13 0.11 -0.17 0.42 15 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 22 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3056 1441.3656 1480.2695 Red. masses -- 2.1295 2.3176 5.6628 Frc consts -- 2.4884 2.8368 7.3108 IR Inten -- 1.4578 3.1140 98.2332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 8 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 9 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 10 1 -0.20 -0.38 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 11 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 0.13 -0.16 0.09 12 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 13 1 -0.20 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 14 1 0.05 0.34 -0.24 0.17 0.30 0.19 0.13 0.16 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 20 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 22 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1545.0486 1672.6722 1695.4095 Red. masses -- 4.5412 9.5429 8.4367 Frc consts -- 6.3871 15.7309 14.2880 IR Inten -- 2.7847 13.5276 18.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 10 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 11 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 12 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 13 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 20 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3610 2175.7788 2985.4382 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1670 35.9176 5.7038 IR Inten -- 616.6831 199.8197 0.5103 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 6 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 15 8 0.15 0.34 0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 16 6 -0.27 -0.49 -0.17 0.24 0.53 0.15 0.00 0.00 0.00 17 6 0.04 0.04 0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.03 0.04 -0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 -0.02 -0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 21 6 0.27 -0.49 0.17 0.24 -0.53 0.15 0.00 0.00 0.00 22 1 0.00 -0.02 0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 23 8 -0.15 0.34 -0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9604 3078.3574 3079.2531 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2904 6.3362 2.0306 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 6 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 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 10 1 0.00 -0.14 -0.36 -0.04 0.19 0.54 -0.04 0.19 0.54 11 1 0.51 0.20 -0.21 0.33 0.12 -0.17 0.37 0.13 -0.18 12 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.56 0.04 0.18 -0.53 14 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.12 0.17 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5710 3165.5407 3179.2770 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3639 6.3611 6.4192 IR Inten -- 48.9246 10.9116 46.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.15 0.31 0.35 0.51 6 1 0.08 -0.09 0.13 -0.08 0.09 -0.13 -0.31 0.35 -0.51 7 1 -0.10 0.72 0.07 0.09 -0.62 -0.06 -0.02 0.16 0.02 8 1 0.09 0.62 -0.06 0.10 0.72 -0.07 0.02 0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6538 3220.0189 3226.8336 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6012 6.6713 IR Inten -- 73.6812 52.8776 86.2812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.03 0.19 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 -0.02 0.03 -0.04 0.02 -0.04 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 20 1 0.01 -0.02 0.02 0.27 -0.41 0.49 -0.28 0.42 -0.51 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 0.02 -0.28 -0.42 -0.51 -0.27 -0.41 -0.49 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.821102103.094392772.27030 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85814 0.65100 1 imaginary frequencies ignored. Zero-point vibrational energy 485705.7 (Joules/Mol) 116.08646 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.58 160.61 163.30 239.15 270.72 (Kelvin) 319.05 347.44 489.62 564.45 643.96 708.34 790.82 839.10 864.06 975.14 1004.71 1053.53 1112.60 1151.42 1153.50 1265.70 1288.68 1401.21 1410.93 1413.87 1431.62 1523.45 1525.63 1541.78 1574.01 1581.99 1582.22 1676.75 1684.30 1700.59 1728.61 1732.49 1739.79 1784.65 1879.85 1921.64 2001.98 2002.16 2019.91 2026.24 2073.80 2129.78 2222.98 2406.60 2439.31 3020.51 3130.46 4295.37 4327.78 4429.06 4430.35 4553.11 4554.50 4574.26 4589.19 4632.88 4642.69 Zero-point correction= 0.184996 (Hartree/Particle) Thermal correction to Energy= 0.195186 Thermal correction to Enthalpy= 0.196130 Thermal correction to Gibbs Free Energy= 0.148848 Sum of electronic and zero-point Energies= 0.133401 Sum of electronic and thermal Energies= 0.143592 Sum of electronic and thermal Enthalpies= 0.144536 Sum of electronic and thermal Free Energies= 0.097254 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.447 99.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.485 27.572 Vibration 1 0.597 1.972 4.384 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.342670D-68 -68.465123 -157.646773 Total V=0 0.423392D+17 16.626743 38.284490 Vib (Bot) 0.354379D-82 -82.450532 -189.849365 Vib (Bot) 1 0.331576D+01 0.520584 1.198688 Vib (Bot) 2 0.183410D+01 0.263422 0.606552 Vib (Bot) 3 0.180317D+01 0.256037 0.589547 Vib (Bot) 4 0.121389D+01 0.084178 0.193827 Vib (Bot) 5 0.106436D+01 0.027089 0.062374 Vib (Bot) 6 0.891361D+00 -0.049946 -0.115006 Vib (Bot) 7 0.811430D+00 -0.090749 -0.208957 Vib (Bot) 8 0.545546D+00 -0.263169 -0.605969 Vib (Bot) 9 0.456861D+00 -0.340216 -0.783375 Vib (Bot) 10 0.383898D+00 -0.415784 -0.957379 Vib (Bot) 11 0.336101D+00 -0.473530 -1.090344 Vib (Bot) 12 0.285609D+00 -0.544229 -1.253133 Vib (Bot) 13 0.260446D+00 -0.584283 -1.345361 Vib (Bot) 14 0.248496D+00 -0.604680 -1.392327 Vib (V=0) 0.437859D+03 2.641334 6.081897 Vib (V=0) 1 0.385325D+01 0.585827 1.348917 Vib (V=0) 2 0.240103D+01 0.380397 0.875897 Vib (V=0) 3 0.237121D+01 0.374970 0.863401 Vib (V=0) 4 0.181283D+01 0.258357 0.594888 Vib (V=0) 5 0.167595D+01 0.224262 0.516381 Vib (V=0) 6 0.152202D+01 0.182420 0.420038 Vib (V=0) 7 0.145311D+01 0.162298 0.373706 Vib (V=0) 8 0.124001D+01 0.093426 0.215122 Vib (V=0) 9 0.117729D+01 0.070884 0.163215 Vib (V=0) 10 0.113038D+01 0.053224 0.122553 Vib (V=0) 11 0.110246D+01 0.042365 0.097548 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105835D+01 0.024628 0.056707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103536D+07 6.015092 13.850262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012134 -0.000004688 -0.000008621 2 6 0.000000687 -0.000017259 0.000026059 3 6 0.000010538 0.000046266 -0.000014624 4 6 0.000015506 0.000004539 -0.000009944 5 1 -0.000000011 -0.000000769 0.000000865 6 1 0.000001306 -0.000000797 0.000000077 7 1 -0.000007789 -0.000004765 0.000004209 8 1 -0.000002123 0.000003175 -0.000000659 9 6 0.000001126 -0.000001716 -0.000003834 10 1 0.000000508 -0.000000008 -0.000000861 11 1 -0.000001528 0.000000847 -0.000000029 12 6 0.000003708 0.000005568 0.000001996 13 1 -0.000000509 0.000000478 -0.000000120 14 1 0.000001129 0.000000109 -0.000001325 15 8 0.000000509 0.000003886 -0.000003422 16 6 0.000001912 -0.000013291 0.000002967 17 6 -0.000016452 0.000023741 -0.000016033 18 8 -0.000001919 -0.000000725 0.000000862 19 6 0.000004526 -0.000020171 -0.000000170 20 1 0.000001173 -0.000006411 0.000007139 21 6 0.000000129 -0.000013749 0.000014398 22 1 0.000001456 -0.000008856 0.000004388 23 8 -0.000001747 0.000004596 -0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046266 RMS 0.000009785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020176 RMS 0.000004836 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 --- -0.04614 0.00172 0.00693 0.01005 0.01101 Eigenvalues --- 0.01193 0.01283 0.01620 0.02008 0.02120 Eigenvalues --- 0.02122 0.02429 0.02695 0.03048 0.03612 Eigenvalues --- 0.03738 0.04207 0.04472 0.04511 0.04536 Eigenvalues --- 0.05886 0.07877 0.08165 0.08486 0.08545 Eigenvalues --- 0.08789 0.10097 0.10477 0.10536 0.11153 Eigenvalues --- 0.11244 0.11284 0.12056 0.12805 0.17228 Eigenvalues --- 0.17582 0.18192 0.19248 0.24987 0.28497 Eigenvalues --- 0.30713 0.31578 0.31744 0.32260 0.32929 Eigenvalues --- 0.33691 0.35506 0.35704 0.35985 0.36272 Eigenvalues --- 0.37495 0.38935 0.39669 0.39978 0.41153 Eigenvalues --- 0.42909 0.45459 0.49630 0.55705 0.65497 Eigenvalues --- 0.69943 1.17481 1.186761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.11504 0.10906 0.00063 0.14607 -0.01485 R6 R7 R8 R9 R10 1 -0.01944 0.39655 0.05426 -0.11515 -0.01491 R11 R12 R13 R14 R15 1 -0.01953 0.39721 0.05451 0.00063 0.14627 R16 R17 R18 R19 R20 1 0.23445 0.23402 0.00027 0.00211 0.00439 R21 R22 R23 R24 R25 1 0.17610 0.00026 0.00210 0.17595 -0.00381 R26 R27 R28 R29 R30 1 0.00915 0.00235 -0.12029 -0.00717 0.00239 R31 R32 R33 A1 A2 1 0.00904 -0.00722 -0.00380 0.01363 0.02246 A3 A4 A5 A6 A7 1 -0.03737 0.02576 0.04778 0.00072 0.02586 A8 A9 A10 A11 A12 1 0.04789 0.00085 0.01364 -0.03739 0.02247 A13 A14 A15 A16 A17 1 0.00860 -0.01547 0.01446 -0.00170 0.00258 A18 A19 A20 A21 A22 1 -0.01015 0.01447 0.00854 -0.01542 0.00260 A23 A24 A25 A26 A27 1 -0.01018 -0.00169 0.00481 0.00779 -0.01257 A28 A29 A30 A31 A32 1 0.01864 0.01103 0.05101 -0.01169 0.01871 A33 A34 A35 A36 A37 1 0.05113 0.01112 -0.01258 0.00776 0.00484 D1 D2 D3 D4 D5 1 0.06767 -0.14398 0.05547 -0.15618 -0.00006 D6 D7 D8 D9 D10 1 -0.00619 0.00608 -0.00005 0.13676 0.11620 D11 D12 D13 D14 D15 1 0.12231 -0.07235 -0.09291 -0.08681 -0.06795 D16 D17 D18 D19 D20 1 -0.05576 0.14406 0.15625 -0.11628 -0.12239 D21 D22 D23 D24 D25 1 -0.13685 0.09318 0.08707 0.07261 0.00007 D26 D27 D28 D29 D30 1 0.02383 0.01740 -0.02373 0.00002 -0.00641 D31 D32 D33 D34 D35 1 -0.01729 0.00646 0.00003 0.03240 -0.13739 D36 D37 D38 D39 D40 1 0.02917 -0.14062 -0.05019 -0.04763 0.00006 D41 D42 D43 D44 D45 1 -0.16800 0.16786 -0.00021 0.04768 0.05025 D46 D47 D48 D49 1 -0.02928 -0.03252 0.14080 0.13756 Angle between quadratic step and forces= 58.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022093 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00002 0.00000 0.00009 0.00009 2.63249 R2 2.64037 0.00002 0.00000 0.00002 0.00002 2.64039 R3 2.07987 0.00000 0.00000 -0.00001 -0.00001 2.07987 R4 5.11521 0.00000 0.00000 -0.00062 -0.00062 5.11460 R5 2.08313 0.00000 0.00000 0.00001 0.00001 2.08315 R6 2.81664 0.00000 0.00000 0.00004 0.00004 2.81668 R7 4.08740 0.00000 0.00000 -0.00103 -0.00103 4.08637 R8 4.53456 -0.00001 0.00000 -0.00048 -0.00048 4.53409 R9 2.63254 0.00000 0.00000 -0.00005 -0.00005 2.63249 R10 2.08318 -0.00001 0.00000 -0.00004 -0.00004 2.08315 R11 2.81673 -0.00001 0.00000 -0.00005 -0.00005 2.81668 R12 4.08526 0.00002 0.00000 0.00111 0.00111 4.08637 R13 4.53333 0.00000 0.00000 0.00076 0.00076 4.53409 R14 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R15 5.11414 0.00000 0.00000 0.00046 0.00046 5.11460 R16 4.83836 0.00001 0.00000 0.00081 0.00081 4.83917 R17 4.83999 0.00000 0.00000 -0.00082 -0.00082 4.83917 R18 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R19 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R20 2.87796 0.00000 0.00000 0.00000 0.00000 2.87797 R21 5.15436 0.00001 0.00000 0.00050 0.00050 5.15486 R22 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R23 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R24 5.15509 0.00000 0.00000 -0.00023 -0.00023 5.15486 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.81404 0.00000 0.00000 0.00008 0.00008 2.81412 R27 2.66262 0.00000 0.00000 -0.00005 -0.00005 2.66257 R28 2.66164 0.00001 0.00000 0.00003 0.00003 2.66167 R29 2.06525 0.00001 0.00000 0.00005 0.00005 2.06530 R30 2.66254 0.00000 0.00000 0.00004 0.00004 2.66257 R31 2.81420 0.00000 0.00000 -0.00008 -0.00008 2.81412 R32 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06530 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10719 0.00000 0.00000 -0.00002 -0.00002 2.10717 A3 2.10010 0.00000 0.00000 0.00002 0.00002 2.10012 A4 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A5 2.09308 0.00000 0.00000 -0.00008 -0.00008 2.09300 A6 2.02912 0.00000 0.00000 -0.00003 -0.00003 2.02909 A7 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A8 2.09292 0.00000 0.00000 0.00008 0.00008 2.09300 A9 2.02902 0.00000 0.00000 0.00007 0.00007 2.02909 A10 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A11 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A12 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A13 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A14 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A15 1.98198 0.00001 0.00000 0.00001 0.00001 1.98199 A16 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A17 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A18 1.90378 0.00000 0.00000 -0.00002 -0.00002 1.90376 A19 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A20 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A21 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A22 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A23 1.90378 0.00000 0.00000 -0.00002 -0.00002 1.90376 A24 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A25 2.35217 0.00000 0.00000 -0.00004 -0.00004 2.35214 A26 2.02824 0.00000 0.00000 0.00003 0.00003 2.02827 A27 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A28 1.86752 0.00000 0.00000 -0.00005 -0.00005 1.86748 A29 2.10335 0.00000 0.00000 -0.00013 -0.00013 2.10323 A30 2.20186 0.00000 0.00000 -0.00014 -0.00014 2.20172 A31 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A32 1.86745 -0.00001 0.00000 0.00003 0.00003 1.86748 A33 2.20169 0.00000 0.00000 0.00003 0.00003 2.20172 A34 2.10321 0.00000 0.00000 0.00002 0.00002 2.10323 A35 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A36 2.02831 0.00000 0.00000 -0.00004 -0.00004 2.02827 A37 2.35211 0.00000 0.00000 0.00003 0.00003 2.35214 D1 -2.95315 0.00000 0.00000 -0.00036 -0.00036 -2.95351 D2 0.58773 0.00000 0.00000 0.00012 0.00012 0.58785 D3 0.01884 0.00000 0.00000 -0.00039 -0.00039 0.01845 D4 -2.72347 0.00000 0.00000 0.00009 0.00009 -2.72338 D5 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D6 2.97279 0.00000 0.00000 -0.00012 -0.00012 2.97267 D7 -2.97257 0.00000 0.00000 -0.00010 -0.00010 -2.97267 D8 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D9 -0.56209 0.00000 0.00000 -0.00019 -0.00019 -0.56227 D10 -2.72202 0.00000 0.00000 -0.00018 -0.00018 -2.72220 D11 1.54497 0.00000 0.00000 -0.00020 -0.00020 1.54477 D12 2.96445 0.00000 0.00000 0.00028 0.00028 2.96473 D13 0.80452 0.00000 0.00000 0.00029 0.00029 0.80481 D14 -1.21167 0.00000 0.00000 0.00027 0.00027 -1.21141 D15 2.95392 0.00000 0.00000 -0.00041 -0.00041 2.95351 D16 -0.01803 0.00000 0.00000 -0.00042 -0.00042 -0.01845 D17 -0.58801 0.00000 0.00000 0.00016 0.00016 -0.58785 D18 2.72322 0.00000 0.00000 0.00015 0.00015 2.72338 D19 2.72240 0.00000 0.00000 -0.00020 -0.00020 2.72220 D20 -1.54457 0.00000 0.00000 -0.00020 -0.00020 -1.54477 D21 0.56249 0.00000 0.00000 -0.00022 -0.00022 0.56227 D22 -0.80516 0.00001 0.00000 0.00035 0.00035 -0.80481 D23 1.21106 0.00000 0.00000 0.00034 0.00034 1.21141 D24 -2.96506 0.00000 0.00000 0.00032 0.00032 -2.96474 D25 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D26 2.16101 0.00000 0.00000 0.00023 0.00023 2.16124 D27 -2.09130 0.00000 0.00000 0.00025 0.00025 -2.09104 D28 -2.16147 0.00000 0.00000 0.00023 0.00023 -2.16124 D29 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D30 2.03066 0.00000 0.00000 0.00024 0.00024 2.03090 D31 2.09081 0.00000 0.00000 0.00024 0.00024 2.09105 D32 -2.03113 0.00000 0.00000 0.00023 0.00023 -2.03090 D33 -0.00024 0.00000 0.00000 0.00025 0.00025 0.00000 D34 3.12580 0.00000 0.00000 0.00010 0.00010 3.12590 D35 0.44355 0.00001 0.00000 0.00073 0.00073 0.44429 D36 -0.00560 0.00000 0.00000 -0.00001 -0.00001 -0.00561 D37 -2.68785 0.00001 0.00000 0.00063 0.00063 -2.68723 D38 -3.12433 0.00000 0.00000 -0.00016 -0.00016 -3.12449 D39 0.00920 0.00000 0.00000 -0.00008 -0.00008 0.00912 D40 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D41 -2.64807 0.00001 0.00000 -0.00008 -0.00008 -2.64814 D42 2.64873 -0.00001 0.00000 -0.00059 -0.00059 2.64814 D43 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D44 -0.00926 0.00000 0.00000 0.00014 0.00014 -0.00912 D45 3.12426 0.00000 0.00000 0.00023 0.00023 3.12449 D46 0.00575 0.00000 0.00000 -0.00014 -0.00014 0.00561 D47 -3.12564 0.00000 0.00000 -0.00026 -0.00026 -3.12590 D48 2.68721 -0.00001 0.00000 0.00002 0.00002 2.68723 D49 -0.44418 -0.00001 0.00000 -0.00010 -0.00010 -0.44429 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.234211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,17) 2.7069 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R7 R(2,17) 2.163 -DE/DX = 0.0 ! ! R8 R(2,20) 2.3996 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,19) 2.1618 -DE/DX = 0.0 ! ! R13 R(3,22) 2.3989 -DE/DX = 0.0 ! ! R14 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(4,19) 2.7063 -DE/DX = 0.0 ! ! R16 R(7,19) 2.5603 -DE/DX = 0.0 ! ! R17 R(8,17) 2.5612 -DE/DX = 0.0 ! ! R18 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R19 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R20 R(9,12) 1.523 -DE/DX = 0.0 ! ! R21 R(9,19) 2.7276 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R23 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R24 R(12,17) 2.728 -DE/DX = 0.0 ! ! R25 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4891 -DE/DX = 0.0 ! ! R27 R(16,18) 1.409 -DE/DX = 0.0 ! ! R28 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R30 R(18,21) 1.409 -DE/DX = 0.0 ! ! R31 R(19,21) 1.4892 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0929 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2159 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7329 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3271 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9762 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9247 -DE/DX = 0.0 ! ! A6 A(8,2,12) 116.2599 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.9701 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.9155 -DE/DX = 0.0 ! ! A9 A(7,3,9) 116.2544 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2155 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.732 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.0828 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.457 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.5591 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4391 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9435 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0788 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.5593 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.0834 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.4569 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9443 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0787 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.4376 -DE/DX = 0.0 ! ! A25 A(15,16,17) 134.7695 -DE/DX = 0.0 ! ! A26 A(15,16,18) 116.2097 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0186 -DE/DX = 0.0 ! ! A28 A(16,17,19) 107.0013 -DE/DX = 0.0 ! ! A29 A(16,17,20) 120.5131 -DE/DX = 0.0 ! ! A30 A(19,17,20) 126.1574 -DE/DX = 0.0 ! ! A31 A(16,18,21) 107.9618 -DE/DX = 0.0 ! ! A32 A(17,19,21) 106.997 -DE/DX = 0.0 ! ! A33 A(17,19,22) 126.1477 -DE/DX = 0.0 ! ! A34 A(21,19,22) 120.505 -DE/DX = 0.0 ! ! A35 A(18,21,19) 109.0185 -DE/DX = 0.0 ! ! A36 A(18,21,23) 116.2134 -DE/DX = 0.0 ! ! A37 A(19,21,23) 134.7658 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2029 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6742 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 1.0795 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -156.0434 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0074 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3285 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.316 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.0051 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -32.2052 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) -155.9601 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) 88.5205 -DE/DX = 0.0 ! ! D12 D(8,2,12,9) 169.8504 -DE/DX = 0.0 ! ! D13 D(8,2,12,13) 46.0955 -DE/DX = 0.0 ! ! D14 D(8,2,12,14) -69.4238 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 169.2471 -DE/DX = 0.0 ! ! D16 D(7,3,4,6) -1.0333 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -33.6903 -DE/DX = 0.0 ! ! D18 D(9,3,4,6) 156.0293 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 155.9818 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -88.4974 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) 32.2284 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) -46.1321 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) 69.3888 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) -169.8854 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) -0.014 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) 123.8166 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) -119.8224 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -123.8432 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -0.0126 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 116.3484 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 119.7944 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -116.375 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -0.014 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.0954 -DE/DX = 0.0 ! ! D35 D(15,16,17,20) 25.4138 -DE/DX = 0.0 ! ! D36 D(18,16,17,19) -0.321 -DE/DX = 0.0 ! ! D37 D(18,16,17,20) -154.0026 -DE/DX = 0.0 ! ! D38 D(15,16,18,21) -179.0109 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 0.5273 -DE/DX = 0.0 ! ! D40 D(16,17,19,21) -0.005 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -151.7231 -DE/DX = 0.0 ! ! D42 D(20,17,19,21) 151.761 -DE/DX = 0.0 ! ! D43 D(20,17,19,22) 0.0429 -DE/DX = 0.0 ! ! D44 D(16,18,21,19) -0.5304 -DE/DX = 0.0 ! ! D45 D(16,18,21,23) 179.0071 -DE/DX = 0.0 ! ! D46 D(17,19,21,18) 0.3294 -DE/DX = 0.0 ! ! D47 D(17,19,21,23) -179.0861 -DE/DX = 0.0 ! ! D48 D(22,19,21,18) 153.9658 -DE/DX = 0.0 ! ! 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is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 15:38:03 2010.