Entering Link 1 = C:\G09W\l1.exe PID= 3360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=F:\y3 comp labs\mod 3\DA\DA_3endo_b.chk ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27732 -0.70425 -1.02617 C 0.27726 0.70424 -1.02613 O 2.1549 0.00005 0.21846 H -0.14239 1.34891 -1.80252 H -0.14219 -1.34894 -1.80263 C 1.46694 1.13965 -0.24327 C 1.467 -1.13959 -0.24326 O 1.94944 2.21961 0.05783 O 1.94953 -2.21953 0.05787 C -1.3036 -1.3573 0.29674 C -1.30336 1.35721 0.2972 C -0.8462 -0.6989 1.43598 C -0.84604 0.69834 1.43621 H -1.15316 2.44423 0.19214 H -1.15365 -2.44433 0.19136 C -2.40163 0.76168 -0.5157 H -3.37621 1.12971 -0.08804 H -2.35238 1.14481 -1.56957 C -2.4017 -0.76129 -0.51605 H -3.37637 -1.12942 -0.08869 H -2.35234 -1.14392 -1.57009 H -0.3492 -1.25486 2.24548 H -0.34889 1.25393 2.24587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7064 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5608 calculate D2E/DX2 analytically ! ! R7 R(1,19) 2.7278 calculate D2E/DX2 analytically ! ! R8 R(1,21) 2.7211 calculate D2E/DX2 analytically ! ! R9 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.4892 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.7065 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.5608 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7277 calculate D2E/DX2 analytically ! ! R15 R(2,18) 2.7211 calculate D2E/DX2 analytically ! ! R16 R(3,6) 1.409 calculate D2E/DX2 analytically ! ! R17 R(3,7) 1.409 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.3993 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.6655 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.3992 calculate D2E/DX2 analytically ! ! R21 R(5,19) 2.6657 calculate D2E/DX2 analytically ! ! R22 R(6,8) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(7,9) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.393 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(10,19) 1.4905 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3931 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.1024 calculate D2E/DX2 analytically ! ! R29 R(11,16) 1.4905 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3972 calculate D2E/DX2 analytically ! ! R31 R(12,22) 1.1006 calculate D2E/DX2 analytically ! ! R32 R(13,23) 1.1006 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.523 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.1261 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 126.1481 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.9984 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 120.5095 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.1463 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 106.9987 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.5116 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 107.9645 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 109.0177 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 134.762 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 116.2181 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 109.0179 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 134.7615 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 116.2183 calculate D2E/DX2 analytically ! ! A14 A(12,10,15) 119.9717 calculate D2E/DX2 analytically ! ! A15 A(12,10,19) 119.9245 calculate D2E/DX2 analytically ! ! A16 A(15,10,19) 116.2563 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 119.972 calculate D2E/DX2 analytically ! ! A18 A(13,11,16) 119.9235 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 116.2573 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.2164 calculate D2E/DX2 analytically ! ! A21 A(10,12,22) 120.7312 calculate D2E/DX2 analytically ! ! A22 A(13,12,22) 120.3287 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 118.2162 calculate D2E/DX2 analytically ! ! A24 A(11,13,23) 120.7315 calculate D2E/DX2 analytically ! ! A25 A(12,13,23) 120.3287 calculate D2E/DX2 analytically ! ! A26 A(11,16,17) 107.4569 calculate D2E/DX2 analytically ! ! A27 A(11,16,18) 110.0816 calculate D2E/DX2 analytically ! ! A28 A(11,16,19) 113.5593 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 106.4389 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 109.0781 calculate D2E/DX2 analytically ! ! A31 A(18,16,19) 109.9455 calculate D2E/DX2 analytically ! ! A32 A(10,19,16) 113.5602 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 107.4564 calculate D2E/DX2 analytically ! ! A34 A(10,19,21) 110.0816 calculate D2E/DX2 analytically ! ! A35 A(16,19,20) 109.0783 calculate D2E/DX2 analytically ! ! A36 A(16,19,21) 109.9446 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 106.4392 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 0.0056 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -151.729 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 151.7381 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) 0.3216 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -179.0964 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,3) 153.97 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) -25.448 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) -0.3274 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) 179.0915 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,3) -153.9765 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) 25.4424 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,2) 0.5288 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) -179.0113 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,1) -0.5267 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) 179.0127 calculate D2E/DX2 analytically ! ! D17 D(15,10,12,13) 169.2287 calculate D2E/DX2 analytically ! ! D18 D(15,10,12,22) -1.0566 calculate D2E/DX2 analytically ! ! D19 D(19,10,12,13) -33.6727 calculate D2E/DX2 analytically ! ! D20 D(19,10,12,22) 156.042 calculate D2E/DX2 analytically ! ! D21 D(12,10,19,16) 32.202 calculate D2E/DX2 analytically ! ! D22 D(12,10,19,20) -88.5234 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,21) 155.9566 calculate D2E/DX2 analytically ! ! D24 D(15,10,19,16) -169.8774 calculate D2E/DX2 analytically ! ! D25 D(15,10,19,20) 69.3972 calculate D2E/DX2 analytically ! ! D26 D(15,10,19,21) -46.1228 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,12) -169.2275 calculate D2E/DX2 analytically ! ! D28 D(14,11,13,23) 1.0581 calculate D2E/DX2 analytically ! ! D29 D(16,11,13,12) 33.6731 calculate D2E/DX2 analytically ! ! D30 D(16,11,13,23) -156.0413 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,17) 88.5111 calculate D2E/DX2 analytically ! ! D32 D(13,11,16,18) -155.969 calculate D2E/DX2 analytically ! ! D33 D(13,11,16,19) -32.2138 calculate D2E/DX2 analytically ! ! D34 D(14,11,16,17) -69.4102 calculate D2E/DX2 analytically ! ! D35 D(14,11,16,18) 46.1096 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,19) 169.8648 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,11) 0.0028 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,23) -170.3234 calculate D2E/DX2 analytically ! ! D39 D(22,12,13,11) 170.3287 calculate D2E/DX2 analytically ! ! D40 D(22,12,13,23) 0.0024 calculate D2E/DX2 analytically ! ! D41 D(11,16,19,10) 0.0082 calculate D2E/DX2 analytically ! ! D42 D(11,16,19,20) 119.8162 calculate D2E/DX2 analytically ! ! D43 D(11,16,19,21) -123.821 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,10) -119.7997 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,20) 0.0083 calculate D2E/DX2 analytically ! ! D46 D(17,16,19,21) 116.3711 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,10) 123.8374 calculate D2E/DX2 analytically ! ! D48 D(18,16,19,20) -116.3546 calculate D2E/DX2 analytically ! ! D49 D(18,16,19,21) 0.0082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 133 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 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408490 0.000000 3 O 2.360184 2.360183 0.000000 4 H 2.234801 1.092928 3.343858 0.000000 5 H 1.092934 2.234824 3.343832 2.697846 0.000000 6 C 2.329824 1.489225 1.408966 2.250558 3.348725 7 C 1.489231 2.329824 1.408958 3.348739 2.250545 8 O 3.538359 2.503496 2.234837 2.931685 4.535499 9 O 2.503497 3.538358 2.234832 4.535518 2.931666 10 C 2.162379 2.915315 3.716153 3.616479 2.399234 11 C 2.915380 2.162382 3.715869 2.399324 3.616743 12 C 2.706382 3.048432 3.313230 3.895741 3.377396 13 C 3.048359 2.706461 3.313036 3.377539 3.895747 14 H 3.666528 2.560820 4.113148 2.489991 4.403325 15 H 2.560840 3.666502 4.113660 4.403049 2.489762 16 C 3.096174 2.727687 4.677727 2.665506 3.349026 17 H 4.194249 3.795897 5.653609 3.666755 4.420677 18 H 3.260309 2.721109 4.982288 2.231591 3.340363 19 C 2.727751 3.095929 4.677798 3.348499 2.665715 20 H 3.795931 4.194056 5.653765 4.420180 3.666842 21 H 2.721074 3.259812 4.982248 3.339478 2.231784 22 H 3.376300 3.864449 3.457478 4.817547 4.054496 23 H 3.864300 3.376414 3.457107 4.054770 4.817468 6 7 8 9 10 6 C 0.000000 7 C 2.279235 0.000000 8 O 1.220568 3.406995 0.000000 9 O 3.406998 1.220567 4.439140 0.000000 10 C 3.768593 2.831122 4.840832 3.373925 0.000000 11 C 2.830902 3.768420 3.373679 4.840622 2.714512 12 C 3.398642 2.892224 4.269963 3.468085 1.393048 13 C 2.892284 3.398349 3.468270 4.269545 2.394455 14 H 2.959125 4.460777 3.113608 5.603152 3.805946 15 H 4.461083 2.959567 5.603505 3.114171 1.102368 16 C 3.896531 4.319187 4.624533 5.305583 2.521077 17 H 4.845648 5.350746 5.437984 6.293025 3.260210 18 H 4.043062 4.643840 4.723272 5.698575 3.292964 19 C 4.319070 3.896716 5.305421 4.624832 1.490532 20 H 5.350725 4.845851 6.292990 5.438295 2.120581 21 H 4.643493 4.043244 5.698135 4.723686 2.151842 22 H 3.902045 3.083138 4.705478 3.316690 2.172318 23 H 3.083200 3.901558 3.316980 4.704785 3.395453 11 12 13 14 15 11 C 0.000000 12 C 2.394455 0.000000 13 C 1.393052 1.397240 0.000000 14 H 1.102366 3.394206 2.165677 0.000000 15 H 3.805955 2.165672 3.394206 4.888556 0.000000 16 C 1.490527 2.891671 2.496767 2.211496 3.512248 17 H 2.120583 3.473818 2.985157 2.597777 4.218004 18 H 2.151836 3.834215 3.391625 2.496054 4.173692 19 C 2.521062 2.496780 2.891694 3.512227 2.211490 20 H 3.260310 2.985257 3.473989 4.218120 2.597675 21 H 3.292838 3.391601 3.834147 4.173528 2.496114 22 H 3.395459 1.100630 2.171812 4.306487 2.506271 23 H 2.172326 2.171813 1.100631 2.506284 4.306478 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122429 1.800939 0.000000 19 C 1.522967 2.169956 2.178424 0.000000 20 H 2.169959 2.259127 2.900632 1.126116 0.000000 21 H 2.178413 2.900720 2.288730 1.122430 1.800943 22 H 3.987865 4.504916 4.932117 3.475978 3.824638 23 H 3.475968 3.824557 4.310857 3.987896 4.505128 21 22 23 21 H 0.000000 22 H 4.310850 0.000000 23 H 4.932041 2.508790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577878 0.8581031 0.6509602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226322174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047982427E-01 A.U. after 15 cycles Convg = 0.8838D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 LinEq1: Iter= 5 NonCon= 41 RMS=6.45D-06 Max=8.74D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.45D-06 Max=2.18D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.10D-07 Max=4.12D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 1 1 C 1S 0.27778 0.05450 -0.06804 -0.09187 0.49034 2 1PX 0.05578 -0.06936 -0.03331 -0.02351 0.04158 3 1PY 0.05363 0.01291 0.04522 -0.05777 0.11867 4 1PZ 0.05678 0.00641 -0.02263 -0.00699 -0.00509 5 2 C 1S 0.27778 0.05450 0.06803 -0.09187 0.49034 6 1PX 0.05579 -0.06935 0.03332 -0.02351 0.04160 7 1PY -0.05363 -0.01291 0.04522 0.05777 -0.11867 8 1PZ 0.05678 0.00641 0.02263 -0.00698 -0.00510 9 3 O 1S 0.47890 -0.30213 0.00001 -0.45841 -0.47562 10 1PX -0.12402 0.04808 0.00000 0.09048 -0.01488 11 1PY 0.00000 0.00001 0.12204 0.00000 0.00000 12 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01317 13 4 H 1S 0.07382 0.03186 0.02617 -0.01334 0.15279 14 5 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 15 6 C 1S 0.36850 -0.16732 0.33430 0.06017 0.08397 16 1PX 0.02040 -0.07763 0.07758 0.04096 -0.17730 17 1PY -0.06970 0.00009 0.17617 0.29544 0.00657 18 1PZ 0.02057 -0.03353 0.04936 0.02625 -0.12623 19 7 C 1S 0.36850 -0.16735 -0.33428 0.06017 0.08397 20 1PX 0.02040 -0.07764 -0.07758 0.04097 -0.17730 21 1PY 0.06970 -0.00008 0.17617 -0.29544 -0.00658 22 1PZ 0.02057 -0.03354 -0.04936 0.02626 -0.12623 23 8 O 1S 0.21634 -0.18755 0.54585 0.51075 -0.06533 24 1PX -0.03652 0.01657 -0.07297 -0.06202 -0.02905 25 1PY -0.09321 0.06583 -0.15915 -0.10020 0.01950 26 1PZ -0.02105 0.01400 -0.04516 -0.03821 -0.02206 27 9 O 1S 0.21634 -0.18760 -0.54583 0.51076 -0.06533 28 1PX -0.03652 0.01657 0.07297 -0.06202 -0.02905 29 1PY 0.09321 -0.06584 -0.15915 0.10020 -0.01950 30 1PZ -0.02105 0.01400 0.04516 -0.03822 -0.02206 31 10 C 1S 0.16412 0.32432 -0.02868 0.04227 -0.06692 32 1PX 0.01292 -0.02509 -0.00933 -0.00833 0.04829 33 1PY 0.04563 0.09019 0.00090 0.00723 -0.02182 34 1PZ 0.00174 0.01982 0.00137 0.00709 -0.04773 35 11 C 1S 0.16412 0.32431 0.02865 0.04227 -0.06694 36 1PX 0.01292 -0.02511 0.00933 -0.00834 0.04829 37 1PY -0.04563 -0.09020 0.00091 -0.00723 0.02182 38 1PZ 0.00172 0.01979 -0.00137 0.00709 -0.04772 39 12 C 1S 0.15969 0.31984 -0.01526 0.04306 -0.13549 40 1PX -0.00401 -0.03967 -0.00257 -0.00820 0.02623 41 1PY 0.02424 0.05080 0.00942 0.00438 -0.02794 42 1PZ -0.04881 -0.08106 0.00690 -0.00718 0.00023 43 13 C 1S 0.15970 0.31983 0.01523 0.04305 -0.13550 44 1PX -0.00402 -0.03968 0.00257 -0.00820 0.02623 45 1PY -0.02422 -0.05077 0.00943 -0.00437 0.02793 46 1PZ -0.04882 -0.08107 -0.00689 -0.00718 0.00024 47 14 H 1S 0.04768 0.08509 0.01462 0.01425 -0.00935 48 15 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 49 16 C 1S 0.13038 0.31736 0.00883 0.04588 -0.10826 50 1PX 0.03398 0.05781 0.00423 0.00406 0.00983 51 1PY -0.01794 -0.04588 0.00463 -0.00617 0.01942 52 1PZ 0.01922 0.04783 0.00166 0.00798 -0.02794 53 17 H 1S 0.03755 0.09894 0.00271 0.01603 -0.04615 54 18 H 1S 0.04218 0.09584 0.00402 0.01255 -0.01953 55 19 C 1S 0.13038 0.31736 -0.00885 0.04588 -0.10824 56 1PX 0.03398 0.05781 -0.00423 0.00406 0.00983 57 1PY 0.01793 0.04586 0.00463 0.00617 -0.01941 58 1PZ 0.01923 0.04785 -0.00167 0.00799 -0.02795 59 20 H 1S 0.03755 0.09894 -0.00272 0.01603 -0.04615 60 21 H 1S 0.04218 0.09584 -0.00403 0.01255 -0.01952 61 22 H 1S 0.04279 0.07927 -0.00771 0.01248 -0.04093 62 23 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04093 6 7 8 9 10 O O O O O Eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89295 -0.87034 1 1 C 1S 0.00581 -0.10856 0.32486 -0.04767 -0.00366 2 1PX -0.01817 0.02358 0.09829 0.00507 -0.09291 3 1PY 0.00022 0.06039 -0.17000 0.02701 -0.03552 4 1PZ -0.02758 -0.02660 0.04123 0.02334 0.00842 5 2 C 1S 0.00588 0.10858 -0.32486 0.04767 -0.00369 6 1PX -0.01818 -0.02356 -0.09827 -0.00507 -0.09291 7 1PY -0.00018 0.06039 -0.17001 0.02703 0.03549 8 1PZ -0.02757 0.02663 -0.04124 -0.02334 0.00844 9 3 O 1S 0.04832 -0.00003 -0.00001 0.00000 0.08952 10 1PX 0.00680 0.00000 0.00001 0.00000 0.04822 11 1PY 0.00000 0.00359 -0.25375 -0.00013 0.00000 12 1PZ -0.00551 0.00000 0.00000 0.00000 0.04020 13 4 H 1S 0.02201 0.06188 -0.14651 0.04844 0.02918 14 5 H 1S 0.02197 -0.06189 0.14651 -0.04844 0.02921 15 6 C 1S -0.00569 0.03549 -0.37208 0.01322 -0.06592 16 1PX 0.02300 -0.05273 0.10147 -0.00107 0.01363 17 1PY 0.00069 -0.02061 0.11143 -0.00034 0.02225 18 1PZ -0.00344 -0.01639 0.07078 -0.02321 0.02955 19 7 C 1S -0.00571 -0.03548 0.37208 -0.01321 -0.06591 20 1PX 0.02303 0.05270 -0.10147 0.00107 0.01364 21 1PY -0.00070 -0.02061 0.11142 -0.00034 -0.02225 22 1PZ -0.00343 0.01639 -0.07080 0.02320 0.02953 23 8 O 1S 0.01457 -0.07546 0.30069 -0.00463 0.02515 24 1PX 0.00501 -0.00996 0.05930 0.00084 0.00560 25 1PY -0.00225 0.00676 0.09767 -0.00153 0.01801 26 1PZ -0.00272 -0.00046 0.04010 -0.01115 0.01307 27 9 O 1S 0.01462 0.07544 -0.30069 0.00462 0.02516 28 1PX 0.00502 0.00995 -0.05931 -0.00084 0.00561 29 1PY 0.00225 0.00675 0.09767 -0.00153 -0.01801 30 1PZ -0.00272 0.00047 -0.04011 0.01115 0.01306 31 10 C 1S -0.02475 -0.48244 -0.07963 0.05915 0.39289 32 1PX -0.12513 0.01799 0.06529 0.18034 0.01948 33 1PY -0.01750 -0.00555 -0.00328 0.00659 -0.10805 34 1PZ -0.16056 -0.02117 -0.02529 0.24534 -0.02040 35 11 C 1S -0.02455 0.48245 0.07961 -0.05916 0.39290 36 1PX -0.12514 -0.01794 -0.06530 -0.18036 0.01949 37 1PY 0.01757 -0.00556 -0.00328 0.00670 0.10805 38 1PZ -0.16054 0.02124 0.02529 -0.24532 -0.02037 39 12 C 1S -0.42179 -0.24250 -0.04286 0.32077 -0.20724 40 1PX -0.02538 0.03662 0.02533 0.01041 -0.07526 41 1PY -0.09725 0.14497 0.02596 -0.18556 -0.21843 42 1PZ -0.00608 0.09305 0.00680 -0.02519 -0.19212 43 13 C 1S -0.42168 0.24267 0.04285 -0.32077 -0.20724 44 1PX -0.02537 -0.03659 -0.02532 -0.01045 -0.07522 45 1PY 0.09731 0.14496 0.02596 -0.18557 0.21851 46 1PZ -0.00609 -0.09300 -0.00679 0.02514 -0.19204 47 14 H 1S -0.00242 0.18220 0.02048 -0.01986 0.22290 48 15 H 1S -0.00249 -0.18220 -0.02050 0.01985 0.22290 49 16 C 1S 0.43060 0.25074 0.09327 0.36452 -0.17862 50 1PX -0.02291 0.07080 0.00283 -0.00801 0.16330 51 1PY -0.08279 0.12603 0.04524 0.17109 0.16085 52 1PZ -0.03283 0.05424 0.02079 -0.02554 0.09824 53 17 H 1S 0.15311 0.09457 0.04621 0.17206 -0.10044 54 18 H 1S 0.16480 0.09439 0.03007 0.19093 -0.08802 55 19 C 1S 0.43051 -0.25092 -0.09323 -0.36451 -0.17865 56 1PX -0.02293 -0.07076 -0.00284 0.00802 0.16327 57 1PY 0.08286 0.12603 0.04526 0.17109 -0.16090 58 1PZ -0.03281 -0.05418 -0.02077 0.02561 0.09819 59 20 H 1S 0.15308 -0.09464 -0.04620 -0.17206 -0.10046 60 21 H 1S 0.16476 -0.09445 -0.03006 -0.19093 -0.08803 61 22 H 1S -0.14689 -0.08757 -0.01448 0.17199 -0.12015 62 23 H 1S -0.14686 0.08763 0.01447 -0.17199 -0.12015 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 1 1 C 1S 0.27163 -0.20033 0.02893 0.01950 0.05070 2 1PX -0.01412 0.22900 -0.09537 -0.07582 -0.08951 3 1PY -0.15790 -0.15599 -0.19407 -0.04273 -0.02623 4 1PZ -0.03573 0.19897 -0.14138 -0.07468 -0.03374 5 2 C 1S -0.27164 -0.20033 0.02891 0.01952 -0.05069 6 1PX 0.01415 0.22900 -0.09539 -0.07584 0.08981 7 1PY -0.15790 0.15600 0.19406 0.04274 -0.02621 8 1PZ 0.03573 0.19898 -0.14136 -0.07469 0.03331 9 3 O 1S 0.00000 -0.29244 0.12317 0.06604 -0.00002 10 1PX -0.00002 -0.21578 0.22644 0.21234 0.00025 11 1PY 0.52127 -0.00002 0.00000 0.00002 -0.19365 12 1PZ -0.00001 -0.13503 0.12965 0.03154 -0.00046 13 4 H 1S -0.18430 -0.16389 0.18369 0.06962 -0.07855 14 5 H 1S 0.18430 -0.16388 0.18371 0.06959 0.07867 15 6 C 1S 0.16031 0.34141 0.05976 0.05936 0.07528 16 1PX 0.26353 -0.08386 0.04791 0.10295 -0.08357 17 1PY -0.15028 -0.01901 0.22544 0.18188 0.14234 18 1PZ 0.18139 -0.04128 0.00937 -0.02015 -0.06519 19 7 C 1S -0.16030 0.34142 0.05975 0.05937 -0.07528 20 1PX -0.26352 -0.08385 0.04793 0.10294 0.08400 21 1PY -0.15029 0.01901 -0.22543 -0.18190 0.14242 22 1PZ -0.18140 -0.04128 0.00937 -0.02014 0.06450 23 8 O 1S -0.14899 -0.22449 -0.19975 -0.16908 -0.09408 24 1PX 0.07330 -0.10760 -0.13740 -0.07258 -0.15226 25 1PY -0.17974 -0.16081 -0.21425 -0.22454 -0.07862 26 1PZ 0.05376 -0.06145 -0.09676 -0.11340 -0.10509 27 9 O 1S 0.14898 -0.22450 -0.19974 -0.16909 0.09413 28 1PX -0.07329 -0.10760 -0.13739 -0.07262 0.15264 29 1PY -0.17974 0.16081 0.21424 0.22455 -0.07866 30 1PZ -0.05376 -0.06146 -0.09677 -0.11341 0.10459 31 10 C 1S -0.01597 0.07111 -0.00368 -0.02988 0.22684 32 1PX 0.06137 -0.02009 0.05234 -0.03924 0.03959 33 1PY -0.01126 -0.04168 -0.19059 0.27463 -0.14609 34 1PZ -0.03392 0.03261 -0.05928 -0.00179 -0.11932 35 11 C 1S 0.01595 0.07110 -0.00367 -0.02988 -0.22680 36 1PX -0.06138 -0.02006 0.05236 -0.03930 -0.03987 37 1PY -0.01126 0.04168 0.19060 -0.27462 -0.14598 38 1PZ 0.03393 0.03261 -0.05922 -0.00187 0.11947 39 12 C 1S -0.03178 -0.04139 0.04316 -0.02453 -0.22410 40 1PX 0.01394 -0.01507 0.11634 -0.13294 -0.04539 41 1PY 0.01777 -0.06412 -0.06527 0.17258 0.10873 42 1PZ -0.00490 -0.03591 0.17732 -0.19753 -0.12097 43 13 C 1S 0.03178 -0.04140 0.04317 -0.02453 0.22416 44 1PX -0.01393 -0.01506 0.11635 -0.13299 0.04519 45 1PY 0.01777 0.06412 0.06519 -0.17248 0.10878 46 1PZ 0.00491 -0.03589 0.17734 -0.19758 0.12115 47 14 H 1S -0.01109 0.05068 0.13219 -0.19346 -0.21878 48 15 H 1S 0.01108 0.05067 0.13219 -0.19346 0.21887 49 16 C 1S 0.07177 0.01727 0.00271 -0.01916 0.18661 50 1PX -0.01580 -0.02821 -0.03338 0.14173 -0.15548 51 1PY 0.03304 0.02086 0.08754 -0.12475 0.06119 52 1PZ 0.01640 0.04814 -0.15786 0.11494 -0.05900 53 17 H 1S 0.04610 0.03559 0.00218 -0.09341 0.17450 54 18 H 1S 0.02034 -0.02542 0.12981 -0.10582 0.13082 55 19 C 1S -0.07174 0.01729 0.00271 -0.01916 -0.18662 56 1PX 0.01578 -0.02822 -0.03339 0.14175 0.15522 57 1PY 0.03305 -0.02089 -0.08746 0.12468 0.06099 58 1PZ -0.01637 0.04814 -0.15790 0.11499 0.05937 59 20 H 1S -0.04608 0.03561 0.00220 -0.09343 -0.17423 60 21 H 1S -0.02034 -0.02542 0.12981 -0.10580 -0.13099 61 22 H 1S -0.01789 -0.01668 0.15653 -0.20034 -0.21727 62 23 H 1S 0.01789 -0.01669 0.15653 -0.20033 0.21732 16 17 18 19 20 O O O O O Eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 1 1 C 1S -0.00041 0.16586 -0.06819 0.03375 -0.00685 2 1PX -0.13823 -0.04582 -0.06237 -0.11592 -0.03606 3 1PY 0.01390 -0.07292 -0.01686 0.31042 0.06644 4 1PZ 0.18076 -0.08892 0.01398 -0.10236 0.02837 5 2 C 1S -0.00053 -0.16586 -0.06820 0.03375 -0.00684 6 1PX -0.13804 0.04583 -0.06239 -0.11590 -0.03608 7 1PY -0.01398 -0.07291 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.150355 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861281 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140035 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900624 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.140038 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900622 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909898 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847286 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847284 Mulliken atomic charges: 1 1 C -0.206893 2 C -0.206901 3 O -0.258666 4 H 0.173267 5 H 0.173268 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C -0.083417 11 C -0.083427 12 C -0.150345 13 C -0.150355 14 H 0.138726 15 H 0.138719 16 C -0.140035 17 H 0.099376 18 H 0.090103 19 C -0.140038 20 H 0.099378 21 H 0.090102 22 H 0.152714 23 H 0.152716 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033625 2 C -0.033634 3 O -0.258666 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C 0.055301 11 C 0.055299 12 C 0.002369 13 C 0.002361 16 C 0.049444 19 C 0.049442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.206893 2 C -0.206901 3 O -0.258666 4 H 0.173267 5 H 0.173268 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C -0.083417 11 C -0.083427 12 C -0.150345 13 C -0.150355 14 H 0.138726 15 H 0.138719 16 C -0.140035 17 H 0.099376 18 H 0.090103 19 C -0.140038 20 H 0.099378 21 H 0.090102 22 H 0.152714 23 H 0.152716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033625 2 C -0.033634 3 O -0.258666 4 H 0.000000 5 H 0.000000 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C 0.055301 11 C 0.055299 12 C 0.002369 13 C 0.002361 14 H 0.000000 15 H 0.000000 16 C 0.049444 17 H 0.000000 18 H 0.000000 19 C 0.049442 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0002 Z= -1.9278 Tot= 6.1662 N-N= 4.686226322174D+02 E-N=-7.403603079166D+02 KE=-1.462053878875D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552763 -3.138582 2 O -1.458861 -2.773068 3 O -1.441145 -3.436937 4 O -1.366463 -3.501457 5 O -1.229858 -2.652204 6 O -1.193206 -2.215857 7 O -1.183030 -2.240951 8 O -0.969994 -2.469516 9 O -0.892947 -1.854255 10 O -0.870343 -1.890164 11 O -0.832182 -2.437014 12 O -0.810489 -2.387597 13 O -0.680804 -2.066774 14 O -0.660682 -1.934073 15 O -0.648513 -1.703529 16 O -0.643669 -2.347547 17 O -0.629221 -2.243008 18 O -0.600269 -1.813411 19 O -0.585630 -2.284996 20 O -0.571622 -1.734511 21 O -0.552369 -1.945011 22 O -0.546171 -2.301441 23 O -0.540528 -1.779613 24 O -0.529752 -1.549580 25 O -0.525064 -1.407419 26 O -0.480012 -1.673708 27 O -0.472916 -1.233198 28 O -0.458320 -1.358322 29 O -0.452964 -2.550015 30 O -0.445666 -1.707188 31 O -0.429011 -2.631969 32 O -0.423339 -2.656393 33 O -0.368433 -1.663876 34 O -0.345053 -1.519511 35 V -0.035701 -1.679059 36 V -0.020143 -1.482946 37 V 0.028719 -1.666700 38 V 0.056023 -1.875456 39 V 0.068500 -1.491504 40 V 0.069144 -1.977561 41 V 0.093908 -1.502510 42 V 0.106600 -1.441853 43 V 0.114132 -1.204491 44 V 0.116290 -1.135098 45 V 0.117535 -0.898626 46 V 0.128173 -1.089368 47 V 0.134128 -0.925134 48 V 0.138220 -1.452582 49 V 0.141648 -1.341896 50 V 0.143220 -1.050449 51 V 0.146256 -0.989127 52 V 0.150753 -0.919626 53 V 0.152054 -1.017336 54 V 0.155404 -0.997801 55 V 0.158259 -0.968983 56 V 0.161968 -1.148391 57 V 0.175017 -1.161675 58 V 0.183429 -1.297689 59 V 0.191506 -1.213365 60 V 0.197715 -1.750314 61 V 0.229120 -1.888545 62 V 0.232482 -1.887502 Total kinetic energy from orbitals=-1.462053878875D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.002 116.029 -0.815 0.001 72.226 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000927 -0.000000793 -0.000002910 2 6 0.000007681 -0.000003232 -0.000001173 3 8 0.000000071 0.000003297 -0.000000225 4 1 0.000002883 0.000003161 0.000000486 5 1 0.000002822 0.000001197 0.000001544 6 6 0.000000407 -0.000002980 0.000001417 7 6 -0.000001546 0.000000717 -0.000001097 8 8 0.000000206 0.000000692 0.000000047 9 8 0.000000783 -0.000001911 0.000000147 10 6 0.000002033 -0.000004149 -0.000002860 11 6 0.000005141 0.000002175 -0.000000512 12 6 -0.000001824 -0.000000180 0.000000270 13 6 -0.000004970 0.000003796 -0.000002946 14 1 -0.000000882 0.000000591 0.000000057 15 1 -0.000000367 0.000000322 -0.000000344 16 6 -0.000004573 -0.000002695 0.000005451 17 1 -0.000000108 0.000000453 0.000000378 18 1 -0.000003133 -0.000001057 -0.000001499 19 6 -0.000001980 0.000001126 0.000003695 20 1 0.000000022 0.000000229 -0.000000197 21 1 -0.000002043 -0.000000309 -0.000000335 22 1 0.000000756 -0.000000107 0.000000651 23 1 -0.000000454 -0.000000343 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007681 RMS 0.000002258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006250 RMS 0.000001458 Search for a saddle point. Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04542 0.00146 0.00640 0.00743 0.00903 Eigenvalues --- 0.00980 0.01154 0.01255 0.01452 0.01556 Eigenvalues --- 0.01917 0.02058 0.02070 0.02428 0.02779 Eigenvalues --- 0.02980 0.03370 0.04180 0.04231 0.04492 Eigenvalues --- 0.05406 0.06093 0.06749 0.07591 0.08360 Eigenvalues --- 0.08438 0.08608 0.08712 0.09557 0.10718 Eigenvalues --- 0.10726 0.11161 0.11247 0.12805 0.15705 Eigenvalues --- 0.17217 0.17463 0.17553 0.24735 0.28271 Eigenvalues --- 0.30669 0.31121 0.31366 0.32032 0.32443 Eigenvalues --- 0.33597 0.34053 0.34102 0.35597 0.36237 Eigenvalues --- 0.37316 0.38736 0.39567 0.39666 0.40088 Eigenvalues --- 0.42688 0.44757 0.49211 0.55346 0.65364 Eigenvalues --- 0.68325 1.17467 1.186321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R13 R7 1 0.39469 0.39466 0.23041 0.23039 0.18423 R14 D2 D3 D20 D30 1 0.18420 -0.15939 0.15934 0.15369 -0.15369 RFO step: Lambda0=3.996102060D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R2 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R3 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R4 4.08630 0.00000 0.00000 0.00002 0.00002 4.08632 R5 5.11432 0.00000 0.00000 0.00005 0.00005 5.11437 R6 4.83929 0.00000 0.00000 -0.00003 -0.00003 4.83925 R7 5.15470 0.00000 0.00000 0.00015 0.00015 5.15485 R8 5.14209 0.00000 0.00000 0.00039 0.00039 5.14247 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R11 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R12 5.11447 0.00000 0.00000 -0.00010 -0.00010 5.11437 R13 4.83925 0.00000 0.00000 0.00001 0.00001 4.83925 R14 5.15458 0.00000 0.00000 0.00027 0.00027 5.15485 R15 5.14215 0.00000 0.00000 0.00033 0.00033 5.14248 R16 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R17 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R18 4.53406 0.00000 0.00000 -0.00007 -0.00007 4.53400 R19 5.03708 0.00001 0.00000 0.00048 0.00048 5.03756 R20 4.53390 0.00000 0.00000 0.00010 0.00010 4.53400 R21 5.03747 0.00000 0.00000 0.00009 0.00009 5.03756 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R25 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R26 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R27 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R28 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R29 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R30 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R31 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R32 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R35 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R36 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R37 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A1 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A2 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A3 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A4 2.20167 0.00000 0.00000 0.00004 0.00004 2.20170 A5 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A6 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10329 A7 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A8 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A9 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A11 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A12 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A14 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A15 2.09308 0.00000 0.00000 -0.00005 -0.00005 2.09303 A16 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A17 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A18 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A19 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A20 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A21 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A22 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A23 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A24 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A25 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A26 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A27 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A28 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A29 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A32 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A33 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A34 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A35 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A36 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A37 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -2.64817 0.00000 0.00000 -0.00008 -0.00008 -2.64825 D3 2.64833 0.00000 0.00000 -0.00008 -0.00008 2.64825 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 0.00561 0.00000 0.00000 0.00005 0.00005 0.00566 D6 -3.12582 0.00000 0.00000 0.00005 0.00005 -3.12577 D7 2.68728 0.00000 0.00000 0.00007 0.00007 2.68735 D8 -0.44415 0.00000 0.00000 0.00006 0.00006 -0.44409 D9 -0.00571 0.00000 0.00000 0.00005 0.00005 -0.00566 D10 3.12574 0.00000 0.00000 0.00004 0.00004 3.12577 D11 -2.68740 0.00000 0.00000 0.00005 0.00005 -2.68735 D12 0.44405 0.00000 0.00000 0.00003 0.00003 0.44409 D13 0.00923 0.00000 0.00000 -0.00002 -0.00002 0.00921 D14 -3.12434 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D15 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D16 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 D17 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D18 -0.01844 0.00000 0.00000 -0.00001 -0.00001 -0.01845 D19 -0.58770 0.00000 0.00000 -0.00008 -0.00008 -0.58778 D20 2.72345 0.00000 0.00000 -0.00006 -0.00006 2.72339 D21 0.56203 0.00000 0.00000 0.00017 0.00017 0.56220 D22 -1.54503 0.00000 0.00000 0.00018 0.00018 -1.54484 D23 2.72196 0.00000 0.00000 0.00018 0.00018 2.72214 D24 -2.96492 0.00000 0.00000 0.00012 0.00012 -2.96480 D25 1.21121 0.00000 0.00000 0.00013 0.00013 1.21134 D26 -0.80499 0.00000 0.00000 0.00014 0.00014 -0.80486 D27 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D28 0.01847 0.00000 0.00000 -0.00002 -0.00002 0.01845 D29 0.58771 0.00000 0.00000 0.00007 0.00007 0.58778 D30 -2.72343 0.00000 0.00000 0.00005 0.00005 -2.72339 D31 1.54481 0.00000 0.00000 0.00003 0.00003 1.54484 D32 -2.72217 0.00000 0.00000 0.00003 0.00003 -2.72214 D33 -0.56224 0.00000 0.00000 0.00003 0.00003 -0.56220 D34 -1.21144 0.00000 0.00000 0.00009 0.00009 -1.21134 D35 0.80477 0.00000 0.00000 0.00009 0.00009 0.80486 D36 2.96470 0.00000 0.00000 0.00009 0.00009 2.96479 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D39 2.97280 0.00000 0.00000 -0.00006 -0.00006 2.97273 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D42 2.09119 0.00000 0.00000 -0.00015 -0.00015 2.09103 D43 -2.16108 0.00000 0.00000 -0.00016 -0.00016 -2.16125 D44 -2.09090 0.00000 0.00000 -0.00013 -0.00013 -2.09103 D45 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D46 2.03106 0.00000 0.00000 -0.00015 -0.00015 2.03091 D47 2.16137 0.00000 0.00000 -0.00012 -0.00012 2.16125 D48 -2.03077 0.00000 0.00000 -0.00013 -0.00013 -2.03090 D49 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.242775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1624 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7064 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5608 -DE/DX = 0.0 ! ! R7 R(1,19) 2.7278 -DE/DX = 0.0 ! ! R8 R(1,21) 2.7211 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R10 R(2,6) 1.4892 -DE/DX = 0.0 ! ! R11 R(2,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(2,13) 2.7065 -DE/DX = 0.0 ! ! R13 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7277 -DE/DX = 0.0 ! ! R15 R(2,18) 2.7211 -DE/DX = 0.0 ! ! R16 R(3,6) 1.409 -DE/DX = 0.0 ! ! R17 R(3,7) 1.409 -DE/DX = 0.0 ! ! R18 R(4,11) 2.3993 -DE/DX = 0.0 ! ! R19 R(4,16) 2.6655 -DE/DX = 0.0 ! ! R20 R(5,10) 2.3992 -DE/DX = 0.0 ! ! R21 R(5,19) 2.6657 -DE/DX = 0.0 ! ! R22 R(6,8) 1.2206 -DE/DX = 0.0 ! ! R23 R(7,9) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,12) 1.393 -DE/DX = 0.0 ! ! R25 R(10,15) 1.1024 -DE/DX = 0.0 ! ! R26 R(10,19) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3931 -DE/DX = 0.0 ! ! R28 R(11,14) 1.1024 -DE/DX = 0.0 ! ! R29 R(11,16) 1.4905 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3972 -DE/DX = 0.0 ! ! R31 R(12,22) 1.1006 -DE/DX = 0.0 ! ! R32 R(13,23) 1.1006 -DE/DX = 0.0 ! ! R33 R(16,17) 1.1261 -DE/DX = 0.0 ! ! R34 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R35 R(16,19) 1.523 -DE/DX = 0.0 ! ! R36 R(19,20) 1.1261 -DE/DX = 0.0 ! ! R37 R(19,21) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.1481 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9984 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.5095 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1463 -DE/DX = 0.0 ! ! A5 A(1,2,6) 106.9987 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.5116 -DE/DX = 0.0 ! ! A7 A(6,3,7) 107.9645 -DE/DX = 0.0 ! ! A8 A(2,6,3) 109.0177 -DE/DX = 0.0 ! ! A9 A(2,6,8) 134.762 -DE/DX = 0.0 ! ! A10 A(3,6,8) 116.2181 -DE/DX = 0.0 ! ! A11 A(1,7,3) 109.0179 -DE/DX = 0.0 ! ! A12 A(1,7,9) 134.7615 -DE/DX = 0.0 ! ! A13 A(3,7,9) 116.2183 -DE/DX = 0.0 ! ! A14 A(12,10,15) 119.9717 -DE/DX = 0.0 ! ! A15 A(12,10,19) 119.9245 -DE/DX = 0.0 ! ! A16 A(15,10,19) 116.2563 -DE/DX = 0.0 ! ! A17 A(13,11,14) 119.972 -DE/DX = 0.0 ! ! A18 A(13,11,16) 119.9235 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.2573 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.2164 -DE/DX = 0.0 ! ! A21 A(10,12,22) 120.7312 -DE/DX = 0.0 ! ! A22 A(13,12,22) 120.3287 -DE/DX = 0.0 ! ! A23 A(11,13,12) 118.2162 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.7315 -DE/DX = 0.0 ! ! A25 A(12,13,23) 120.3287 -DE/DX = 0.0 ! ! A26 A(11,16,17) 107.4569 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.0816 -DE/DX = 0.0 ! ! A28 A(11,16,19) 113.5593 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.4389 -DE/DX = 0.0 ! ! A30 A(17,16,19) 109.0781 -DE/DX = 0.0 ! ! A31 A(18,16,19) 109.9455 -DE/DX = 0.0 ! ! A32 A(10,19,16) 113.5602 -DE/DX = 0.0 ! ! A33 A(10,19,20) 107.4564 -DE/DX = 0.0 ! ! A34 A(10,19,21) 110.0816 -DE/DX = 0.0 ! ! A35 A(16,19,20) 109.0783 -DE/DX = 0.0 ! ! A36 A(16,19,21) 109.9446 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.4392 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 0.0056 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -151.729 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 151.7381 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) 0.3216 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -179.0964 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) 153.97 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) -25.448 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.3274 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 179.0915 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) -153.9765 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 25.4424 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) 0.5288 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) -179.0113 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) -0.5267 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 179.0127 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 169.2287 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) -1.0566 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -33.6727 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 156.042 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 32.202 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -88.5234 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 155.9566 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -169.8774 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 69.3972 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -46.1228 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -169.2275 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) 1.0581 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 33.6731 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -156.0413 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 88.5111 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -155.969 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -32.2138 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -69.4102 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 46.1096 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 169.8648 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) 0.0028 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -170.3234 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 170.3287 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 0.0024 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) 0.0082 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 119.8162 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -123.821 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -119.7997 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) 0.0083 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 116.3711 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 123.8374 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -116.3546 -DE/DX = 0.0 ! ! D49 D(18,16,19,21) 0.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408490 0.000000 3 O 2.360184 2.360183 0.000000 4 H 2.234801 1.092928 3.343858 0.000000 5 H 1.092934 2.234824 3.343832 2.697846 0.000000 6 C 2.329824 1.489225 1.408966 2.250558 3.348725 7 C 1.489231 2.329824 1.408958 3.348739 2.250545 8 O 3.538359 2.503496 2.234837 2.931685 4.535499 9 O 2.503497 3.538358 2.234832 4.535518 2.931666 10 C 2.162379 2.915315 3.716153 3.616479 2.399234 11 C 2.915380 2.162382 3.715869 2.399324 3.616743 12 C 2.706382 3.048432 3.313230 3.895741 3.377396 13 C 3.048359 2.706461 3.313036 3.377539 3.895747 14 H 3.666528 2.560820 4.113148 2.489991 4.403325 15 H 2.560840 3.666502 4.113660 4.403049 2.489762 16 C 3.096174 2.727687 4.677727 2.665506 3.349026 17 H 4.194249 3.795897 5.653609 3.666755 4.420677 18 H 3.260309 2.721109 4.982288 2.231591 3.340363 19 C 2.727751 3.095929 4.677798 3.348499 2.665715 20 H 3.795931 4.194056 5.653765 4.420180 3.666842 21 H 2.721074 3.259812 4.982248 3.339478 2.231784 22 H 3.376300 3.864449 3.457478 4.817547 4.054496 23 H 3.864300 3.376414 3.457107 4.054770 4.817468 6 7 8 9 10 6 C 0.000000 7 C 2.279235 0.000000 8 O 1.220568 3.406995 0.000000 9 O 3.406998 1.220567 4.439140 0.000000 10 C 3.768593 2.831122 4.840832 3.373925 0.000000 11 C 2.830902 3.768420 3.373679 4.840622 2.714512 12 C 3.398642 2.892224 4.269963 3.468085 1.393048 13 C 2.892284 3.398349 3.468270 4.269545 2.394455 14 H 2.959125 4.460777 3.113608 5.603152 3.805946 15 H 4.461083 2.959567 5.603505 3.114171 1.102368 16 C 3.896531 4.319187 4.624533 5.305583 2.521077 17 H 4.845648 5.350746 5.437984 6.293025 3.260210 18 H 4.043062 4.643840 4.723272 5.698575 3.292964 19 C 4.319070 3.896716 5.305421 4.624832 1.490532 20 H 5.350725 4.845851 6.292990 5.438295 2.120581 21 H 4.643493 4.043244 5.698135 4.723686 2.151842 22 H 3.902045 3.083138 4.705478 3.316690 2.172318 23 H 3.083200 3.901558 3.316980 4.704785 3.395453 11 12 13 14 15 11 C 0.000000 12 C 2.394455 0.000000 13 C 1.393052 1.397240 0.000000 14 H 1.102366 3.394206 2.165677 0.000000 15 H 3.805955 2.165672 3.394206 4.888556 0.000000 16 C 1.490527 2.891671 2.496767 2.211496 3.512248 17 H 2.120583 3.473818 2.985157 2.597777 4.218004 18 H 2.151836 3.834215 3.391625 2.496054 4.173692 19 C 2.521062 2.496780 2.891694 3.512227 2.211490 20 H 3.260310 2.985257 3.473989 4.218120 2.597675 21 H 3.292838 3.391601 3.834147 4.173528 2.496114 22 H 3.395459 1.100630 2.171812 4.306487 2.506271 23 H 2.172326 2.171813 1.100631 2.506284 4.306478 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122429 1.800939 0.000000 19 C 1.522967 2.169956 2.178424 0.000000 20 H 2.169959 2.259127 2.900632 1.126116 0.000000 21 H 2.178413 2.900720 2.288730 1.122430 1.800943 22 H 3.987865 4.504916 4.932117 3.475978 3.824638 23 H 3.475968 3.824557 4.310857 3.987896 4.505128 21 22 23 21 H 0.000000 22 H 4.310850 0.000000 23 H 4.932041 2.508790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577878 0.8581031 0.6509602 1|1|UNPC-CH-LAPTOP-10|FTS|RAM1|ZDO|C10H10O3|CSY07|16-Feb-2010|0||# opt =(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full||Title Card R equired||0,1|C,0.277317,-0.704246,-1.026167|C,0.277255,0.704244,-1.026 125|O,2.154904,0.000046,0.218464|H,-0.142391,1.348911,-1.802523|H,-0.1 42189,-1.348935,-1.802631|C,1.466941,1.139649,-0.24327|C,1.467001,-1.1 39586,-0.243262|O,1.949435,2.219613,0.057832|O,1.94953,-2.219527,0.057 865|C,-1.303603,-1.357302,0.296743|C,-1.30336,1.35721,0.2972|C,-0.8461 98,-0.6989,1.435984|C,-0.846043,0.69834,1.436211|H,-1.153155,2.44423,0 .192142|H,-1.153647,-2.444326,0.191357|C,-2.401634,0.761681,-0.515703| H,-3.37621,1.129707,-0.088039|H,-2.352385,1.144806,-1.56957|C,-2.40170 3,-0.761286,-0.516046|H,-3.376373,-1.12942,-0.088689|H,-2.352337,-1.14 3924,-1.570086|H,-0.349203,-1.254861,2.245484|H,-0.34889,1.253929,2.24 5871||Version=IA32W-G09RevA.02|State=1-A|HF=-0.0515048|RMSD=8.838e-009 |RMSF=2.258e-006|Dipole=-2.3043709,-0.0000917,-0.7584379|Polar=0.,0.,0 .,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 16:59:27 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\y3 comp labs\mod 3\DA\DA_3endo_b.chk Charge = 0 Multiplicity = 1 C,0,0.277317,-0.704246,-1.026167 C,0,0.277255,0.704244,-1.026125 O,0,2.154904,0.000046,0.218464 H,0,-0.142391,1.348911,-1.802523 H,0,-0.142189,-1.348935,-1.802631 C,0,1.466941,1.139649,-0.24327 C,0,1.467001,-1.139586,-0.243262 O,0,1.949435,2.219613,0.057832 O,0,1.94953,-2.219527,0.057865 C,0,-1.303603,-1.357302,0.296743 C,0,-1.30336,1.35721,0.2972 C,0,-0.846198,-0.6989,1.435984 C,0,-0.846043,0.69834,1.436211 H,0,-1.153155,2.44423,0.192142 H,0,-1.153647,-2.444326,0.191357 C,0,-2.401634,0.761681,-0.515703 H,0,-3.37621,1.129707,-0.088039 H,0,-2.352385,1.144806,-1.56957 C,0,-2.401703,-0.761286,-0.516046 H,0,-3.376373,-1.12942,-0.088689 H,0,-2.352337,-1.143924,-1.570086 H,0,-0.349203,-1.254861,2.245484 H,0,-0.34889,1.253929,2.245871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7064 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5608 calculate D2E/DX2 analytically ! ! R7 R(1,19) 2.7278 calculate D2E/DX2 analytically ! ! R8 R(1,21) 2.7211 calculate D2E/DX2 analytically ! ! R9 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.4892 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.7065 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.5608 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7277 calculate D2E/DX2 analytically ! ! R15 R(2,18) 2.7211 calculate D2E/DX2 analytically ! ! R16 R(3,6) 1.409 calculate D2E/DX2 analytically ! ! R17 R(3,7) 1.409 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.3993 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.6655 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.3992 calculate D2E/DX2 analytically ! ! R21 R(5,19) 2.6657 calculate D2E/DX2 analytically ! ! R22 R(6,8) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(7,9) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.393 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.1024 calculate D2E/DX2 analytically ! ! R26 R(10,19) 1.4905 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3931 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.1024 calculate D2E/DX2 analytically ! ! R29 R(11,16) 1.4905 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3972 calculate D2E/DX2 analytically ! ! R31 R(12,22) 1.1006 calculate D2E/DX2 analytically ! ! R32 R(13,23) 1.1006 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.523 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.1261 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 126.1481 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.9984 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 120.5095 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.1463 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 106.9987 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.5116 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 107.9645 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 109.0177 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 134.762 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 116.2181 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 109.0179 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 134.7615 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 116.2183 calculate D2E/DX2 analytically ! ! A14 A(12,10,15) 119.9717 calculate D2E/DX2 analytically ! ! A15 A(12,10,19) 119.9245 calculate D2E/DX2 analytically ! ! A16 A(15,10,19) 116.2563 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 119.972 calculate D2E/DX2 analytically ! ! A18 A(13,11,16) 119.9235 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 116.2573 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.2164 calculate D2E/DX2 analytically ! ! A21 A(10,12,22) 120.7312 calculate D2E/DX2 analytically ! ! A22 A(13,12,22) 120.3287 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 118.2162 calculate D2E/DX2 analytically ! ! A24 A(11,13,23) 120.7315 calculate D2E/DX2 analytically ! ! A25 A(12,13,23) 120.3287 calculate D2E/DX2 analytically ! ! A26 A(11,16,17) 107.4569 calculate D2E/DX2 analytically ! ! A27 A(11,16,18) 110.0816 calculate D2E/DX2 analytically ! ! A28 A(11,16,19) 113.5593 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 106.4389 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 109.0781 calculate D2E/DX2 analytically ! ! A31 A(18,16,19) 109.9455 calculate D2E/DX2 analytically ! ! A32 A(10,19,16) 113.5602 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 107.4564 calculate D2E/DX2 analytically ! ! A34 A(10,19,21) 110.0816 calculate D2E/DX2 analytically ! ! A35 A(16,19,20) 109.0783 calculate D2E/DX2 analytically ! ! A36 A(16,19,21) 109.9446 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 106.4392 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 0.0056 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -151.729 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 151.7381 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0034 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) 0.3216 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -179.0964 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,3) 153.97 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) -25.448 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) -0.3274 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) 179.0915 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,3) -153.9765 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) 25.4424 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,2) 0.5288 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) -179.0113 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,1) -0.5267 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) 179.0127 calculate D2E/DX2 analytically ! ! D17 D(15,10,12,13) 169.2287 calculate D2E/DX2 analytically ! ! D18 D(15,10,12,22) -1.0566 calculate D2E/DX2 analytically ! ! D19 D(19,10,12,13) -33.6727 calculate D2E/DX2 analytically ! ! D20 D(19,10,12,22) 156.042 calculate D2E/DX2 analytically ! ! D21 D(12,10,19,16) 32.202 calculate D2E/DX2 analytically ! ! D22 D(12,10,19,20) -88.5234 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,21) 155.9566 calculate D2E/DX2 analytically ! ! D24 D(15,10,19,16) -169.8774 calculate D2E/DX2 analytically ! ! D25 D(15,10,19,20) 69.3972 calculate D2E/DX2 analytically ! ! D26 D(15,10,19,21) -46.1228 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,12) -169.2275 calculate D2E/DX2 analytically ! ! D28 D(14,11,13,23) 1.0581 calculate D2E/DX2 analytically ! ! D29 D(16,11,13,12) 33.6731 calculate D2E/DX2 analytically ! ! D30 D(16,11,13,23) -156.0413 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,17) 88.5111 calculate D2E/DX2 analytically ! ! D32 D(13,11,16,18) -155.969 calculate D2E/DX2 analytically ! ! D33 D(13,11,16,19) -32.2138 calculate D2E/DX2 analytically ! ! D34 D(14,11,16,17) -69.4102 calculate D2E/DX2 analytically ! ! D35 D(14,11,16,18) 46.1096 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,19) 169.8648 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,11) 0.0028 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,23) -170.3234 calculate D2E/DX2 analytically ! ! D39 D(22,12,13,11) 170.3287 calculate D2E/DX2 analytically ! ! D40 D(22,12,13,23) 0.0024 calculate D2E/DX2 analytically ! ! D41 D(11,16,19,10) 0.0082 calculate D2E/DX2 analytically ! ! D42 D(11,16,19,20) 119.8162 calculate D2E/DX2 analytically ! ! D43 D(11,16,19,21) -123.821 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,10) -119.7997 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,20) 0.0083 calculate D2E/DX2 analytically ! ! D46 D(17,16,19,21) 116.3711 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,10) 123.8374 calculate D2E/DX2 analytically ! ! D48 D(18,16,19,20) -116.3546 calculate D2E/DX2 analytically ! ! D49 D(18,16,19,21) 0.0082 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 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408490 0.000000 3 O 2.360184 2.360183 0.000000 4 H 2.234801 1.092928 3.343858 0.000000 5 H 1.092934 2.234824 3.343832 2.697846 0.000000 6 C 2.329824 1.489225 1.408966 2.250558 3.348725 7 C 1.489231 2.329824 1.408958 3.348739 2.250545 8 O 3.538359 2.503496 2.234837 2.931685 4.535499 9 O 2.503497 3.538358 2.234832 4.535518 2.931666 10 C 2.162379 2.915315 3.716153 3.616479 2.399234 11 C 2.915380 2.162382 3.715869 2.399324 3.616743 12 C 2.706382 3.048432 3.313230 3.895741 3.377396 13 C 3.048359 2.706461 3.313036 3.377539 3.895747 14 H 3.666528 2.560820 4.113148 2.489991 4.403325 15 H 2.560840 3.666502 4.113660 4.403049 2.489762 16 C 3.096174 2.727687 4.677727 2.665506 3.349026 17 H 4.194249 3.795897 5.653609 3.666755 4.420677 18 H 3.260309 2.721109 4.982288 2.231591 3.340363 19 C 2.727751 3.095929 4.677798 3.348499 2.665715 20 H 3.795931 4.194056 5.653765 4.420180 3.666842 21 H 2.721074 3.259812 4.982248 3.339478 2.231784 22 H 3.376300 3.864449 3.457478 4.817547 4.054496 23 H 3.864300 3.376414 3.457107 4.054770 4.817468 6 7 8 9 10 6 C 0.000000 7 C 2.279235 0.000000 8 O 1.220568 3.406995 0.000000 9 O 3.406998 1.220567 4.439140 0.000000 10 C 3.768593 2.831122 4.840832 3.373925 0.000000 11 C 2.830902 3.768420 3.373679 4.840622 2.714512 12 C 3.398642 2.892224 4.269963 3.468085 1.393048 13 C 2.892284 3.398349 3.468270 4.269545 2.394455 14 H 2.959125 4.460777 3.113608 5.603152 3.805946 15 H 4.461083 2.959567 5.603505 3.114171 1.102368 16 C 3.896531 4.319187 4.624533 5.305583 2.521077 17 H 4.845648 5.350746 5.437984 6.293025 3.260210 18 H 4.043062 4.643840 4.723272 5.698575 3.292964 19 C 4.319070 3.896716 5.305421 4.624832 1.490532 20 H 5.350725 4.845851 6.292990 5.438295 2.120581 21 H 4.643493 4.043244 5.698135 4.723686 2.151842 22 H 3.902045 3.083138 4.705478 3.316690 2.172318 23 H 3.083200 3.901558 3.316980 4.704785 3.395453 11 12 13 14 15 11 C 0.000000 12 C 2.394455 0.000000 13 C 1.393052 1.397240 0.000000 14 H 1.102366 3.394206 2.165677 0.000000 15 H 3.805955 2.165672 3.394206 4.888556 0.000000 16 C 1.490527 2.891671 2.496767 2.211496 3.512248 17 H 2.120583 3.473818 2.985157 2.597777 4.218004 18 H 2.151836 3.834215 3.391625 2.496054 4.173692 19 C 2.521062 2.496780 2.891694 3.512227 2.211490 20 H 3.260310 2.985257 3.473989 4.218120 2.597675 21 H 3.292838 3.391601 3.834147 4.173528 2.496114 22 H 3.395459 1.100630 2.171812 4.306487 2.506271 23 H 2.172326 2.171813 1.100631 2.506284 4.306478 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122429 1.800939 0.000000 19 C 1.522967 2.169956 2.178424 0.000000 20 H 2.169959 2.259127 2.900632 1.126116 0.000000 21 H 2.178413 2.900720 2.288730 1.122430 1.800943 22 H 3.987865 4.504916 4.932117 3.475978 3.824638 23 H 3.475968 3.824557 4.310857 3.987896 4.505128 21 22 23 21 H 0.000000 22 H 4.310850 0.000000 23 H 4.932041 2.508790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 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 0.277317 -0.704246 -1.026167 2 6 0 0.277255 0.704244 -1.026125 3 8 0 2.154904 0.000046 0.218464 4 1 0 -0.142391 1.348911 -1.802523 5 1 0 -0.142189 -1.348935 -1.802631 6 6 0 1.466941 1.139649 -0.243270 7 6 0 1.467001 -1.139586 -0.243262 8 8 0 1.949435 2.219613 0.057832 9 8 0 1.949530 -2.219527 0.057865 10 6 0 -1.303603 -1.357302 0.296743 11 6 0 -1.303360 1.357210 0.297200 12 6 0 -0.846198 -0.698900 1.435984 13 6 0 -0.846043 0.698340 1.436211 14 1 0 -1.153155 2.444230 0.192142 15 1 0 -1.153647 -2.444326 0.191357 16 6 0 -2.401634 0.761681 -0.515703 17 1 0 -3.376210 1.129707 -0.088039 18 1 0 -2.352385 1.144806 -1.569570 19 6 0 -2.401703 -0.761286 -0.516046 20 1 0 -3.376373 -1.129420 -0.088689 21 1 0 -2.352337 -1.143924 -1.570086 22 1 0 -0.349203 -1.254861 2.245484 23 1 0 -0.348890 1.253929 2.245871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577878 0.8581031 0.6509602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226322174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: F:\y3 comp labs\mod 3\DA\DA_3endo_ b.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047982424E-01 A.U. after 2 cycles Convg = 0.2274D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22986 1 1 C 1S 0.27778 0.05450 -0.06804 -0.09187 0.49034 2 1PX 0.05578 -0.06936 -0.03331 -0.02351 0.04158 3 1PY 0.05363 0.01291 0.04522 -0.05777 0.11867 4 1PZ 0.05678 0.00641 -0.02263 -0.00699 -0.00509 5 2 C 1S 0.27778 0.05450 0.06803 -0.09187 0.49034 6 1PX 0.05579 -0.06935 0.03332 -0.02351 0.04160 7 1PY -0.05363 -0.01291 0.04522 0.05777 -0.11867 8 1PZ 0.05678 0.00641 0.02263 -0.00698 -0.00510 9 3 O 1S 0.47890 -0.30213 0.00001 -0.45841 -0.47562 10 1PX -0.12402 0.04808 0.00000 0.09048 -0.01488 11 1PY 0.00000 0.00001 0.12204 0.00000 0.00000 12 1PZ -0.08048 0.03869 0.00000 0.06069 -0.01317 13 4 H 1S 0.07382 0.03186 0.02617 -0.01334 0.15279 14 5 H 1S 0.07382 0.03185 -0.02617 -0.01335 0.15279 15 6 C 1S 0.36850 -0.16732 0.33430 0.06017 0.08397 16 1PX 0.02040 -0.07763 0.07758 0.04096 -0.17730 17 1PY -0.06970 0.00009 0.17617 0.29544 0.00657 18 1PZ 0.02057 -0.03353 0.04936 0.02625 -0.12623 19 7 C 1S 0.36850 -0.16735 -0.33428 0.06017 0.08397 20 1PX 0.02040 -0.07764 -0.07758 0.04097 -0.17730 21 1PY 0.06970 -0.00008 0.17617 -0.29544 -0.00658 22 1PZ 0.02057 -0.03354 -0.04936 0.02626 -0.12623 23 8 O 1S 0.21634 -0.18755 0.54585 0.51075 -0.06533 24 1PX -0.03652 0.01657 -0.07297 -0.06202 -0.02905 25 1PY -0.09321 0.06583 -0.15915 -0.10020 0.01950 26 1PZ -0.02105 0.01400 -0.04516 -0.03821 -0.02206 27 9 O 1S 0.21634 -0.18760 -0.54583 0.51076 -0.06533 28 1PX -0.03652 0.01657 0.07297 -0.06202 -0.02905 29 1PY 0.09321 -0.06584 -0.15915 0.10020 -0.01950 30 1PZ -0.02105 0.01400 0.04516 -0.03822 -0.02206 31 10 C 1S 0.16412 0.32432 -0.02868 0.04227 -0.06692 32 1PX 0.01292 -0.02509 -0.00933 -0.00833 0.04829 33 1PY 0.04563 0.09019 0.00090 0.00723 -0.02182 34 1PZ 0.00174 0.01982 0.00137 0.00709 -0.04773 35 11 C 1S 0.16412 0.32431 0.02865 0.04227 -0.06694 36 1PX 0.01292 -0.02511 0.00933 -0.00834 0.04829 37 1PY -0.04563 -0.09020 0.00091 -0.00723 0.02182 38 1PZ 0.00172 0.01979 -0.00137 0.00709 -0.04772 39 12 C 1S 0.15969 0.31984 -0.01526 0.04306 -0.13549 40 1PX -0.00401 -0.03967 -0.00257 -0.00820 0.02623 41 1PY 0.02424 0.05080 0.00942 0.00438 -0.02794 42 1PZ -0.04881 -0.08106 0.00690 -0.00718 0.00023 43 13 C 1S 0.15970 0.31983 0.01523 0.04305 -0.13550 44 1PX -0.00402 -0.03968 0.00257 -0.00820 0.02623 45 1PY -0.02422 -0.05077 0.00943 -0.00437 0.02793 46 1PZ -0.04882 -0.08107 -0.00689 -0.00718 0.00024 47 14 H 1S 0.04768 0.08509 0.01462 0.01425 -0.00935 48 15 H 1S 0.04767 0.08509 -0.01462 0.01425 -0.00934 49 16 C 1S 0.13038 0.31736 0.00883 0.04588 -0.10826 50 1PX 0.03398 0.05781 0.00423 0.00406 0.00983 51 1PY -0.01794 -0.04588 0.00463 -0.00617 0.01942 52 1PZ 0.01922 0.04783 0.00166 0.00798 -0.02794 53 17 H 1S 0.03755 0.09894 0.00271 0.01603 -0.04615 54 18 H 1S 0.04218 0.09584 0.00402 0.01255 -0.01953 55 19 C 1S 0.13038 0.31736 -0.00885 0.04588 -0.10824 56 1PX 0.03398 0.05781 -0.00423 0.00406 0.00983 57 1PY 0.01793 0.04586 0.00463 0.00617 -0.01941 58 1PZ 0.01923 0.04785 -0.00167 0.00799 -0.02795 59 20 H 1S 0.03755 0.09894 -0.00272 0.01603 -0.04615 60 21 H 1S 0.04218 0.09584 -0.00403 0.01255 -0.01952 61 22 H 1S 0.04279 0.07927 -0.00771 0.01248 -0.04093 62 23 H 1S 0.04279 0.07927 0.00770 0.01248 -0.04093 6 7 8 9 10 O O O O O Eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89295 -0.87034 1 1 C 1S 0.00581 -0.10856 0.32486 -0.04767 -0.00366 2 1PX -0.01817 0.02358 0.09829 0.00507 -0.09291 3 1PY 0.00022 0.06039 -0.17000 0.02701 -0.03552 4 1PZ -0.02758 -0.02660 0.04123 0.02334 0.00842 5 2 C 1S 0.00588 0.10858 -0.32486 0.04767 -0.00369 6 1PX -0.01818 -0.02356 -0.09827 -0.00507 -0.09291 7 1PY -0.00018 0.06039 -0.17001 0.02703 0.03549 8 1PZ -0.02757 0.02663 -0.04124 -0.02334 0.00844 9 3 O 1S 0.04832 -0.00003 -0.00001 0.00000 0.08952 10 1PX 0.00680 0.00000 0.00001 0.00000 0.04822 11 1PY 0.00000 0.00359 -0.25375 -0.00013 0.00000 12 1PZ -0.00551 0.00000 0.00000 0.00000 0.04020 13 4 H 1S 0.02201 0.06188 -0.14651 0.04844 0.02918 14 5 H 1S 0.02197 -0.06189 0.14651 -0.04844 0.02921 15 6 C 1S -0.00569 0.03549 -0.37208 0.01322 -0.06592 16 1PX 0.02300 -0.05273 0.10147 -0.00107 0.01363 17 1PY 0.00069 -0.02061 0.11143 -0.00034 0.02225 18 1PZ -0.00344 -0.01639 0.07078 -0.02321 0.02955 19 7 C 1S -0.00571 -0.03548 0.37208 -0.01321 -0.06591 20 1PX 0.02303 0.05270 -0.10147 0.00107 0.01364 21 1PY -0.00070 -0.02061 0.11142 -0.00034 -0.02225 22 1PZ -0.00343 0.01639 -0.07080 0.02320 0.02953 23 8 O 1S 0.01457 -0.07546 0.30069 -0.00463 0.02515 24 1PX 0.00501 -0.00996 0.05930 0.00084 0.00560 25 1PY -0.00225 0.00676 0.09767 -0.00153 0.01801 26 1PZ -0.00272 -0.00046 0.04010 -0.01115 0.01307 27 9 O 1S 0.01462 0.07544 -0.30069 0.00462 0.02516 28 1PX 0.00502 0.00995 -0.05931 -0.00084 0.00561 29 1PY 0.00225 0.00675 0.09767 -0.00153 -0.01801 30 1PZ -0.00272 0.00047 -0.04011 0.01115 0.01306 31 10 C 1S -0.02475 -0.48244 -0.07963 0.05915 0.39289 32 1PX -0.12513 0.01799 0.06529 0.18034 0.01948 33 1PY -0.01750 -0.00555 -0.00328 0.00659 -0.10805 34 1PZ -0.16056 -0.02117 -0.02529 0.24534 -0.02040 35 11 C 1S -0.02455 0.48245 0.07961 -0.05916 0.39290 36 1PX -0.12514 -0.01794 -0.06530 -0.18036 0.01949 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0.12965 0.03154 -0.00046 13 4 H 1S -0.18430 -0.16389 0.18369 0.06962 -0.07855 14 5 H 1S 0.18430 -0.16388 0.18371 0.06959 0.07867 15 6 C 1S 0.16031 0.34141 0.05976 0.05936 0.07528 16 1PX 0.26353 -0.08386 0.04791 0.10295 -0.08357 17 1PY -0.15028 -0.01901 0.22544 0.18188 0.14234 18 1PZ 0.18139 -0.04128 0.00937 -0.02015 -0.06519 19 7 C 1S -0.16030 0.34142 0.05975 0.05937 -0.07528 20 1PX -0.26352 -0.08385 0.04793 0.10294 0.08400 21 1PY -0.15029 0.01901 -0.22543 -0.18190 0.14242 22 1PZ -0.18140 -0.04128 0.00937 -0.02014 0.06450 23 8 O 1S -0.14899 -0.22449 -0.19975 -0.16908 -0.09408 24 1PX 0.07330 -0.10760 -0.13740 -0.07258 -0.15226 25 1PY -0.17974 -0.16081 -0.21425 -0.22454 -0.07862 26 1PZ 0.05376 -0.06145 -0.09676 -0.11340 -0.10509 27 9 O 1S 0.14898 -0.22450 -0.19974 -0.16909 0.09413 28 1PX -0.07329 -0.10760 -0.13739 -0.07262 0.15264 29 1PY -0.17974 0.16081 0.21424 0.22455 -0.07866 30 1PZ -0.05376 -0.06146 -0.09677 -0.11341 0.10459 31 10 C 1S -0.01597 0.07111 -0.00368 -0.02988 0.22684 32 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0.01686 -0.31043 -0.06645 8 1PZ 0.18082 0.08892 0.01397 -0.10238 0.02834 9 3 O 1S 0.01141 0.00001 -0.14777 -0.17900 -0.01874 10 1PX -0.24371 0.00001 -0.13035 -0.18913 0.08458 11 1PY -0.00020 -0.27523 -0.00001 0.00000 -0.00001 12 1PZ 0.44106 0.00001 -0.32105 -0.04307 -0.13302 13 4 H 1S -0.04705 -0.17032 0.00010 -0.03401 -0.03586 14 5 H 1S -0.04690 0.17031 0.00008 -0.03401 -0.03589 15 6 C 1S 0.00740 0.09145 0.03717 0.02478 -0.00814 16 1PX -0.19302 -0.05252 0.14524 0.24661 0.08624 17 1PY 0.03790 0.28052 -0.11565 -0.01832 0.00323 18 1PZ 0.32724 -0.01796 -0.04149 0.21116 -0.03118 19 7 C 1S 0.00725 -0.09146 0.03717 0.02478 -0.00813 20 1PX -0.19287 0.05249 0.14521 0.24658 0.08624 21 1PY -0.03760 0.28051 0.11568 0.01833 -0.00320 22 1PZ 0.32737 0.01796 -0.04150 0.21119 -0.03121 23 8 O 1S -0.02922 -0.19550 0.01740 -0.08857 -0.01311 24 1PX -0.17719 -0.26375 0.17250 0.16792 0.07555 25 1PY -0.03989 -0.22817 -0.04525 -0.34383 -0.05682 26 1PZ 0.23532 -0.15267 -0.01511 0.16382 -0.03696 27 9 O 1S 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0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.140038 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900622 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909898 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847286 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847284 Mulliken atomic charges: 1 1 C -0.206893 2 C -0.206901 3 O -0.258666 4 H 0.173267 5 H 0.173268 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C -0.083417 11 C -0.083427 12 C -0.150345 13 C -0.150355 14 H 0.138726 15 H 0.138719 16 C -0.140035 17 H 0.099376 18 H 0.090103 19 C -0.140038 20 H 0.099378 21 H 0.090102 22 H 0.152714 23 H 0.152716 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033625 2 C -0.033634 3 O -0.258666 6 C 0.321120 7 C 0.321117 8 O -0.265265 9 O -0.265262 10 C 0.055302 11 C 0.055298 12 C 0.002369 13 C 0.002361 16 C 0.049444 19 C 0.049442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.150663 2 C -0.150718 3 O -0.809749 4 H 0.116797 5 H 0.116790 6 C 1.115020 7 C 1.114988 8 O -0.711032 9 O -0.711016 10 C -0.066530 11 C -0.066548 12 C -0.188989 13 C -0.188978 14 H 0.098178 15 H 0.098170 16 C -0.041880 17 H 0.050496 18 H 0.036085 19 C -0.041902 20 H 0.050502 21 H 0.036081 22 H 0.147449 23 H 0.147450 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033874 2 C -0.033921 3 O -0.809749 4 H 0.000000 5 H 0.000000 6 C 1.115020 7 C 1.114988 8 O -0.711032 9 O -0.711016 10 C 0.031640 11 C 0.031630 12 C -0.041540 13 C -0.041528 14 H 0.000000 15 H 0.000000 16 C 0.044701 17 H 0.000000 18 H 0.000000 19 C 0.044681 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8571 Y= -0.0002 Z= -1.9278 Tot= 6.1662 N-N= 4.686226322174D+02 E-N=-7.403603079276D+02 KE=-1.462053878677D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552763 -3.138582 2 O -1.458861 -2.773068 3 O -1.441145 -3.436937 4 O -1.366463 -3.501457 5 O -1.229858 -2.652204 6 O -1.193206 -2.215857 7 O -1.183030 -2.240951 8 O -0.969994 -2.469516 9 O -0.892947 -1.854255 10 O -0.870343 -1.890164 11 O -0.832182 -2.437014 12 O -0.810489 -2.387597 13 O -0.680804 -2.066774 14 O -0.660682 -1.934073 15 O -0.648513 -1.703530 16 O -0.643669 -2.347547 17 O -0.629221 -2.243008 18 O -0.600269 -1.813411 19 O -0.585630 -2.284996 20 O -0.571622 -1.734511 21 O -0.552369 -1.945011 22 O -0.546171 -2.301441 23 O -0.540528 -1.779613 24 O -0.529752 -1.549580 25 O -0.525064 -1.407419 26 O -0.480012 -1.673708 27 O -0.472916 -1.233198 28 O -0.458320 -1.358322 29 O -0.452964 -2.550015 30 O -0.445666 -1.707188 31 O -0.429011 -2.631969 32 O -0.423339 -2.656393 33 O -0.368433 -1.663876 34 O -0.345053 -1.519511 35 V -0.035701 -1.679059 36 V -0.020143 -1.482946 37 V 0.028719 -1.666700 38 V 0.056023 -1.875456 39 V 0.068500 -1.491504 40 V 0.069144 -1.977561 41 V 0.093908 -1.502510 42 V 0.106600 -1.441853 43 V 0.114132 -1.204492 44 V 0.116290 -1.135098 45 V 0.117535 -0.898626 46 V 0.128173 -1.089368 47 V 0.134128 -0.925134 48 V 0.138220 -1.452582 49 V 0.141648 -1.341896 50 V 0.143220 -1.050449 51 V 0.146255 -0.989127 52 V 0.150753 -0.919626 53 V 0.152054 -1.017336 54 V 0.155404 -0.997801 55 V 0.158259 -0.968983 56 V 0.161968 -1.148391 57 V 0.175017 -1.161675 58 V 0.183429 -1.297689 59 V 0.191506 -1.213365 60 V 0.197715 -1.750314 61 V 0.229120 -1.888545 62 V 0.232482 -1.887502 Total kinetic energy from orbitals=-1.462053878677D+02 Exact polarizability: 98.587 0.002 121.594 -0.849 0.001 82.628 Approx polarizability: 66.325 0.002 116.029 -0.815 0.001 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3764 -1.7026 -1.5877 -0.3862 -0.0104 0.4769 Low frequencies --- 1.4838 62.4212 111.7387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5151133 23.5773568 8.9856269 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 -- -806.3764 62.4212 111.7387 Red. masses -- 6.7025 4.3324 6.8018 Frc consts -- 2.5678 0.0099 0.0500 IR Inten -- 71.5782 1.5333 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 2 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 3 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 5 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 6 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 7 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 8 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 9 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 10 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 11 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 12 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 13 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 18 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 19 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 20 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 21 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 22 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 23 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 4 5 6 A A A Frequencies -- 113.5963 166.3774 188.0917 Red. masses -- 7.1839 15.5206 2.2262 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2324 0.9928 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 2 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 3 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 4 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 5 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 6 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 7 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 8 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 9 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 10 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 11 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 12 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 13 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 18 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 19 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 20 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 21 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 22 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 23 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.8116 241.4486 340.3544 Red. masses -- 4.0737 3.2198 3.0429 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6969 0.6177 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 2 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 3 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 4 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 5 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 6 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 7 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 8 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 9 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 11 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 12 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 13 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 14 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 15 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 16 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 -0.15 0.01 0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 18 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 19 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 20 1 -0.15 -0.01 0.21 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 21 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 22 1 0.24 0.00 -0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 23 1 0.24 0.00 -0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 10 11 12 A A A Frequencies -- 392.2964 447.5309 492.3756 Red. masses -- 10.8432 7.7057 2.1133 Frc consts -- 0.9832 0.9093 0.3019 IR Inten -- 18.4963 0.2207 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 2 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 3 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 4 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 5 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 6 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 7 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 8 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 9 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 10 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 11 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 12 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 13 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 14 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 15 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 16 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 17 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 18 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 19 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 20 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 21 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 22 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 23 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 13 14 15 A A A Frequencies -- 549.6613 583.2068 600.5786 Red. masses -- 6.4142 5.5393 5.4336 Frc consts -- 1.1418 1.1101 1.1547 IR Inten -- 11.8645 0.8288 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 2 6 0.19 0.13 0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 3 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 4 1 0.32 0.33 0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 5 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 6 6 0.23 -0.13 0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 7 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 0.07 0.00 -0.08 8 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 9 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 10 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 11 6 0.04 0.02 0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 12 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 13 6 0.01 0.06 0.06 0.10 0.18 0.17 0.11 -0.02 0.19 14 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 15 1 0.03 0.02 0.02 0.06 0.06 0.06 -0.07 0.30 0.00 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 17 1 0.08 -0.10 0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 18 1 0.05 -0.05 0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 19 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 20 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 21 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 22 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 23 1 -0.05 0.02 0.12 0.09 0.04 0.26 0.15 0.19 0.01 16 17 18 A A A Frequencies -- 677.8565 698.3413 732.3269 Red. masses -- 7.2717 12.1321 5.9013 Frc consts -- 1.9686 3.4860 1.8647 IR Inten -- 6.6281 1.3978 5.9384 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 2 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 3 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 4 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 5 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 6 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 7 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 8 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 9 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 10 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 11 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 12 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 13 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 14 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 15 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 16 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 18 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 19 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 20 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 21 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 22 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 23 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 773.3527 800.3376 801.8174 Red. masses -- 6.3599 1.2579 1.1392 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2944 0.9067 62.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.27 0.24 -0.01 0.02 0.02 0.01 -0.01 -0.03 2 6 -0.01 0.27 -0.24 -0.01 -0.02 0.02 0.01 0.01 -0.03 3 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.19 0.26 -0.34 -0.23 0.03 0.19 0.08 0.01 -0.06 5 1 -0.19 0.26 0.34 -0.23 -0.03 0.19 0.08 -0.01 -0.06 6 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 8 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 11 6 0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 12 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.01 -0.01 13 6 0.00 -0.03 -0.02 -0.01 0.01 0.02 0.06 -0.01 -0.01 14 1 -0.13 0.05 0.12 0.06 -0.05 -0.03 -0.39 0.08 0.27 15 1 0.13 0.05 -0.12 0.06 0.05 -0.03 -0.39 -0.08 0.27 16 6 0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 -0.01 -0.02 17 1 0.04 -0.01 0.06 0.11 -0.24 0.34 0.03 -0.07 0.12 18 1 -0.03 0.00 0.01 -0.35 0.26 0.02 -0.12 0.08 0.01 19 6 -0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 0.01 -0.02 20 1 -0.04 -0.01 -0.06 0.11 0.24 0.34 0.03 0.07 0.12 21 1 0.03 0.00 -0.01 -0.35 -0.26 0.02 -0.12 -0.08 0.01 22 1 0.04 -0.03 -0.01 0.12 -0.02 -0.06 -0.40 -0.06 0.22 23 1 -0.04 -0.03 0.01 0.12 0.02 -0.06 -0.40 0.06 0.22 22 23 24 A A A Frequencies -- 879.6785 895.8506 974.0113 Red. masses -- 1.5250 1.1396 1.5967 Frc consts -- 0.6953 0.5388 0.8925 IR Inten -- 1.6596 15.7409 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 2 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 3 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 4 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 5 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 6 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 7 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 8 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 11 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 12 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 13 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 14 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 15 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 16 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 17 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 18 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 19 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 20 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 21 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 22 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 23 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 25 26 27 A A A Frequencies -- 980.7684 982.9086 995.1626 Red. masses -- 1.3121 1.4262 1.8988 Frc consts -- 0.7436 0.8118 1.1079 IR Inten -- 1.7850 6.1654 0.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 2 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.34 -0.15 -0.31 5 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 6 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 7 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 8 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 11 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 12 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 13 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 14 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 15 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 16 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 17 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 18 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 19 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 20 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 21 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 22 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 23 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7392 1060.4112 1071.3949 Red. masses -- 2.1780 1.6523 1.9836 Frc consts -- 1.4384 1.0947 1.3415 IR Inten -- 1.7682 2.3275 7.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 2 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 3 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 4 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 5 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 6 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 7 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 8 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 9 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 10 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 11 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 12 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 13 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 14 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 15 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 16 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 17 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 18 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 19 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 20 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 21 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 22 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 23 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0709 1099.5542 1099.6934 Red. masses -- 1.6005 2.3288 1.7801 Frc consts -- 1.1287 1.6589 1.2683 IR Inten -- 5.1841 7.7848 13.9630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 2 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 3 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 4 1 0.27 0.55 0.16 -0.43 -0.43 -0.29 -0.02 0.12 0.14 5 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.13 -0.14 6 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 7 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 8 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 9 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 10 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 14 1 0.03 -0.03 -0.16 -0.03 0.00 -0.06 -0.05 0.11 0.16 15 1 0.03 0.03 -0.16 -0.04 0.00 -0.05 0.05 0.11 -0.16 16 6 0.03 -0.03 0.02 0.02 -0.02 0.01 -0.10 -0.01 -0.02 17 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.23 18 1 0.06 0.05 0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 19 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 20 1 -0.05 0.19 -0.01 -0.01 0.03 -0.04 0.23 -0.18 0.22 21 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 0.08 -0.25 0.10 22 1 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 -0.19 23 1 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 34 35 36 A A A Frequencies -- 1165.4700 1170.7367 1182.0152 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6767 1.5609 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 5 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 11 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 12 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 13 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 14 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 16 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 17 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 18 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 19 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 20 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 21 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 22 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 23 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5368 1204.1119 1208.9260 Red. masses -- 1.4137 1.1501 3.0630 Frc consts -- 1.2025 0.9825 2.6375 IR Inten -- 1.1216 33.2908 233.8258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 2 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 3 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 4 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 5 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 6 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 7 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 8 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 10 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 11 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 12 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 13 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 15 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 16 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 17 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 18 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 19 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 20 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 21 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 22 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 23 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.4261 1306.5546 1335.6805 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6935 10.9596 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 2 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 3 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 1 0.03 0.00 -0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 5 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 6 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 -0.02 0.06 11 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 12 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.06 0.04 13 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 14 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 15 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 16 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 17 1 0.19 0.35 0.16 0.04 0.03 0.05 0.11 0.21 0.07 18 1 0.25 0.39 0.14 0.02 0.01 0.01 0.15 0.22 0.10 19 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 20 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 21 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 22 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 23 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 0.07 -0.39 0.22 43 44 45 A A A Frequencies -- 1391.4450 1391.4857 1403.8664 Red. masses -- 1.1134 8.0321 1.4339 Frc consts -- 1.2701 9.1630 1.6651 IR Inten -- 2.6979 207.5373 10.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 3 8 0.00 0.00 0.00 0.28 0.00 0.19 -0.01 0.00 -0.01 4 1 0.03 0.02 0.00 0.23 0.24 0.18 -0.04 -0.02 0.00 5 1 -0.03 0.02 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 7 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 8 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 10 6 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 11 6 0.01 0.02 0.01 0.00 0.01 -0.01 0.02 0.04 0.00 12 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 13 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 14 1 0.02 0.01 0.01 0.03 0.01 0.02 0.10 0.04 0.10 15 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.10 -0.04 0.10 16 6 0.03 -0.05 0.02 -0.02 0.00 -0.01 -0.08 -0.08 -0.05 17 1 -0.07 0.25 -0.41 0.03 -0.09 0.16 0.11 -0.17 0.42 18 1 -0.43 0.24 0.08 0.17 -0.07 -0.02 0.48 -0.12 -0.03 19 6 -0.03 -0.05 -0.02 -0.02 0.01 -0.01 -0.08 0.08 -0.05 20 1 0.07 0.25 0.41 0.02 0.07 0.12 0.11 0.17 0.42 21 1 0.44 0.24 -0.08 0.13 0.05 -0.01 0.48 0.12 -0.03 22 1 0.01 0.04 0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 23 1 -0.01 0.04 -0.03 0.00 0.01 0.01 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2412 1441.4042 1480.0460 Red. masses -- 2.1006 2.3166 5.6587 Frc consts -- 2.4544 2.8358 7.3033 IR Inten -- 1.5275 3.1188 98.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 5 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 11 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 12 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 13 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 15 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 16 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 17 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 18 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 19 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 20 1 -0.05 0.34 0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 21 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 22 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 23 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 49 50 51 A A A Frequencies -- 1544.9693 1672.5049 1695.3918 Red. masses -- 4.5391 9.5413 8.4345 Frc consts -- 6.3835 15.7250 14.2840 IR Inten -- 2.8019 13.5551 18.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 2 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 5 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 11 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 12 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 13 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 14 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 15 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 16 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 17 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 18 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 19 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 20 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 21 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 22 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 23 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3558 2175.7846 2985.5577 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1669 35.9183 5.7043 IR Inten -- 616.7991 199.8005 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 6 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 7 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 9 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0758 3078.3863 3079.2764 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2887 6.3378 2.0283 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 17 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 18 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.54 19 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 20 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.17 21 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4571 3165.4248 3179.5189 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6978 10.4951 46.0124 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 11 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 12 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 13 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 14 1 0.09 0.67 -0.07 0.10 0.67 -0.07 -0.02 -0.16 0.02 15 1 -0.10 0.68 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 23 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 61 62 63 A A A Frequencies -- 3189.8887 3220.1583 3226.9693 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8837 52.8090 86.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.02 -0.02 0.27 -0.41 0.50 0.27 -0.42 0.50 5 1 -0.01 -0.02 -0.02 -0.28 -0.42 -0.50 0.27 0.41 0.50 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 23 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.853452103.175372772.42958 X 0.99984 -0.00001 0.01764 Y 0.00001 1.00000 0.00000 Z -0.01764 0.00000 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.3 (Joules/Mol) 116.08899 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.44 239.38 270.62 (Kelvin) 319.14 347.39 489.69 564.43 643.90 708.42 790.84 839.10 864.10 975.28 1004.76 1053.65 1112.68 1151.51 1153.63 1265.66 1288.93 1401.38 1411.11 1414.18 1431.82 1523.29 1525.69 1541.50 1574.12 1582.01 1582.21 1676.85 1684.43 1700.65 1728.74 1732.45 1739.37 1784.69 1879.84 1921.74 2001.98 2002.04 2019.85 2026.14 2073.86 2129.45 2222.86 2406.36 2439.29 3020.50 3130.46 4295.55 4327.94 4429.11 4430.39 4552.94 4554.33 4574.61 4589.53 4633.08 4642.88 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 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 0.339811D-68 -68.468763 -157.655152 Total V=0 0.421655D+17 16.624957 38.280379 Vib (Bot) 0.351401D-82 -82.454197 -189.857804 Vib (Bot) 1 0.330727D+01 0.519469 1.196122 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180158D+01 0.255653 0.588664 Vib (Bot) 4 0.121268D+01 0.083745 0.192829 Vib (Bot) 5 0.106479D+01 0.027265 0.062780 Vib (Bot) 6 0.891085D+00 -0.050081 -0.115315 Vib (Bot) 7 0.811565D+00 -0.090677 -0.208791 Vib (Bot) 8 0.545442D+00 -0.263252 -0.606159 Vib (Bot) 9 0.456888D+00 -0.340190 -0.783317 Vib (Bot) 10 0.383952D+00 -0.415723 -0.957237 Vib (Bot) 11 0.336048D+00 -0.473599 -1.090501 Vib (Bot) 12 0.285600D+00 -0.544241 -1.253161 Vib (Bot) 13 0.260444D+00 -0.584286 -1.345369 Vib (Bot) 14 0.248479D+00 -0.604711 -1.392399 Vib (V=0) 0.436037D+03 2.639524 6.077728 Vib (V=0) 1 0.384485D+01 0.584879 1.346734 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236968D+01 0.374689 0.862753 Vib (V=0) 4 0.181171D+01 0.258089 0.594271 Vib (V=0) 5 0.167634D+01 0.224363 0.516615 Vib (V=0) 6 0.152178D+01 0.182352 0.419880 Vib (V=0) 7 0.145322D+01 0.162333 0.373785 Vib (V=0) 8 0.123994D+01 0.093400 0.215061 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113041D+01 0.053237 0.122582 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 Vib (V=0) 13 0.106376D+01 0.026846 0.061814 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000924 -0.000000793 -0.000002910 2 6 0.000007676 -0.000003232 -0.000001174 3 8 0.000000071 0.000003301 -0.000000227 4 1 0.000002883 0.000003162 0.000000485 5 1 0.000002824 0.000001197 0.000001544 6 6 0.000000412 -0.000002981 0.000001421 7 6 -0.000001550 0.000000713 -0.000001101 8 8 0.000000206 0.000000691 0.000000047 9 8 0.000000785 -0.000001909 0.000000149 10 6 0.000002027 -0.000004149 -0.000002853 11 6 0.000005146 0.000002175 -0.000000518 12 6 -0.000001822 -0.000000181 0.000000270 13 6 -0.000004972 0.000003794 -0.000002945 14 1 -0.000000883 0.000000591 0.000000057 15 1 -0.000000366 0.000000321 -0.000000345 16 6 -0.000004574 -0.000002693 0.000005451 17 1 -0.000000107 0.000000452 0.000000378 18 1 -0.000003134 -0.000001057 -0.000001499 19 6 -0.000001978 0.000001127 0.000003692 20 1 0.000000023 0.000000229 -0.000000196 21 1 -0.000002043 -0.000000310 -0.000000335 22 1 0.000000755 -0.000000107 0.000000650 23 1 -0.000000455 -0.000000343 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007676 RMS 0.000002258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006250 RMS 0.000001458 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 --- -0.04543 0.00144 0.00640 0.00743 0.00903 Eigenvalues --- 0.00982 0.01155 0.01252 0.01452 0.01556 Eigenvalues --- 0.01909 0.02058 0.02072 0.02428 0.02778 Eigenvalues --- 0.02981 0.03370 0.04180 0.04233 0.04487 Eigenvalues --- 0.05404 0.06088 0.06743 0.07590 0.08360 Eigenvalues --- 0.08440 0.08606 0.08711 0.09558 0.10716 Eigenvalues --- 0.10724 0.11159 0.11246 0.12809 0.15707 Eigenvalues --- 0.17233 0.17459 0.17551 0.24737 0.28270 Eigenvalues --- 0.30669 0.31121 0.31366 0.32031 0.32443 Eigenvalues --- 0.33598 0.34055 0.34104 0.35598 0.36239 Eigenvalues --- 0.37322 0.38740 0.39568 0.39665 0.40085 Eigenvalues --- 0.42693 0.44755 0.49212 0.55344 0.65361 Eigenvalues --- 0.68329 1.17466 1.186301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R6 R13 R7 1 0.39454 0.39451 0.22996 0.22995 0.18430 R14 D2 D3 D20 D30 1 0.18426 -0.15951 0.15946 0.15394 -0.15394 Angle between quadratic step and forces= 59.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017789 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R2 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R3 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R4 4.08630 0.00000 0.00000 0.00002 0.00002 4.08632 R5 5.11432 0.00000 0.00000 0.00005 0.00005 5.11437 R6 4.83929 0.00000 0.00000 -0.00003 -0.00003 4.83925 R7 5.15470 0.00000 0.00000 0.00015 0.00015 5.15485 R8 5.14209 0.00000 0.00000 0.00039 0.00039 5.14248 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R11 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R12 5.11447 0.00000 0.00000 -0.00010 -0.00010 5.11437 R13 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R14 5.15458 0.00000 0.00000 0.00027 0.00027 5.15485 R15 5.14215 0.00000 0.00000 0.00032 0.00032 5.14247 R16 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R17 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R18 4.53406 0.00000 0.00000 -0.00007 -0.00007 4.53400 R19 5.03708 0.00001 0.00000 0.00048 0.00048 5.03756 R20 4.53390 0.00000 0.00000 0.00010 0.00010 4.53400 R21 5.03747 0.00000 0.00000 0.00009 0.00009 5.03756 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R25 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R26 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R27 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R28 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R29 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R30 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R31 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R32 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R33 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R34 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R35 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R36 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R37 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A2 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A3 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A4 2.20167 0.00000 0.00000 0.00004 0.00004 2.20170 A5 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A6 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10329 A7 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A8 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A9 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A11 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A12 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A14 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A15 2.09308 0.00000 0.00000 -0.00005 -0.00005 2.09302 A16 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A17 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A18 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A19 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A20 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A21 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A22 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A23 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A24 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A25 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A26 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87546 A27 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A28 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A29 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A32 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A33 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A34 1.92129 0.00000 0.00000 0.00002 0.00002 1.92130 A35 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A36 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A37 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85771 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -2.64817 0.00000 0.00000 -0.00008 -0.00008 -2.64825 D3 2.64833 0.00000 0.00000 -0.00008 -0.00008 2.64825 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 0.00561 0.00000 0.00000 0.00005 0.00005 0.00566 D6 -3.12582 0.00000 0.00000 0.00005 0.00005 -3.12578 D7 2.68728 0.00000 0.00000 0.00007 0.00007 2.68735 D8 -0.44415 0.00000 0.00000 0.00006 0.00006 -0.44409 D9 -0.00571 0.00000 0.00000 0.00005 0.00005 -0.00566 D10 3.12574 0.00000 0.00000 0.00004 0.00004 3.12578 D11 -2.68740 0.00000 0.00000 0.00005 0.00005 -2.68735 D12 0.44405 0.00000 0.00000 0.00003 0.00003 0.44409 D13 0.00923 0.00000 0.00000 -0.00002 -0.00002 0.00921 D14 -3.12434 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D15 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D16 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 D17 2.95360 0.00000 0.00000 -0.00002 -0.00002 2.95357 D18 -0.01844 0.00000 0.00000 -0.00001 -0.00001 -0.01845 D19 -0.58770 0.00000 0.00000 -0.00008 -0.00008 -0.58778 D20 2.72345 0.00000 0.00000 -0.00006 -0.00006 2.72339 D21 0.56203 0.00000 0.00000 0.00017 0.00017 0.56220 D22 -1.54503 0.00000 0.00000 0.00018 0.00018 -1.54484 D23 2.72196 0.00000 0.00000 0.00019 0.00019 2.72214 D24 -2.96492 0.00000 0.00000 0.00012 0.00012 -2.96480 D25 1.21121 0.00000 0.00000 0.00013 0.00013 1.21134 D26 -0.80499 0.00000 0.00000 0.00014 0.00014 -0.80486 D27 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D28 0.01847 0.00000 0.00000 -0.00002 -0.00002 0.01845 D29 0.58771 0.00000 0.00000 0.00007 0.00007 0.58778 D30 -2.72343 0.00000 0.00000 0.00005 0.00005 -2.72339 D31 1.54481 0.00000 0.00000 0.00003 0.00003 1.54484 D32 -2.72217 0.00000 0.00000 0.00003 0.00003 -2.72214 D33 -0.56224 0.00000 0.00000 0.00003 0.00003 -0.56220 D34 -1.21144 0.00000 0.00000 0.00009 0.00009 -1.21134 D35 0.80477 0.00000 0.00000 0.00009 0.00009 0.80486 D36 2.96470 0.00000 0.00000 0.00009 0.00009 2.96480 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -2.97270 0.00000 0.00000 -0.00003 -0.00003 -2.97273 D39 2.97280 0.00000 0.00000 -0.00006 -0.00006 2.97273 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D42 2.09119 0.00000 0.00000 -0.00016 -0.00016 2.09103 D43 -2.16108 0.00000 0.00000 -0.00016 -0.00016 -2.16125 D44 -2.09090 0.00000 0.00000 -0.00013 -0.00013 -2.09103 D45 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D46 2.03106 0.00000 0.00000 -0.00015 -0.00015 2.03091 D47 2.16137 0.00000 0.00000 -0.00012 -0.00012 2.16125 D48 -2.03077 0.00000 0.00000 -0.00014 -0.00014 -2.03091 D49 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.243417D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1624 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7064 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5608 -DE/DX = 0.0 ! ! R7 R(1,19) 2.7278 -DE/DX = 0.0 ! ! R8 R(1,21) 2.7211 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R10 R(2,6) 1.4892 -DE/DX = 0.0 ! ! R11 R(2,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(2,13) 2.7065 -DE/DX = 0.0 ! ! R13 R(2,14) 2.5608 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7277 -DE/DX = 0.0 ! ! R15 R(2,18) 2.7211 -DE/DX = 0.0 ! ! R16 R(3,6) 1.409 -DE/DX = 0.0 ! ! R17 R(3,7) 1.409 -DE/DX = 0.0 ! ! R18 R(4,11) 2.3993 -DE/DX = 0.0 ! ! R19 R(4,16) 2.6655 -DE/DX = 0.0 ! ! R20 R(5,10) 2.3992 -DE/DX = 0.0 ! ! R21 R(5,19) 2.6657 -DE/DX = 0.0 ! ! R22 R(6,8) 1.2206 -DE/DX = 0.0 ! ! R23 R(7,9) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,12) 1.393 -DE/DX = 0.0 ! ! R25 R(10,15) 1.1024 -DE/DX = 0.0 ! ! R26 R(10,19) 1.4905 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3931 -DE/DX = 0.0 ! ! R28 R(11,14) 1.1024 -DE/DX = 0.0 ! ! R29 R(11,16) 1.4905 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3972 -DE/DX = 0.0 ! ! R31 R(12,22) 1.1006 -DE/DX = 0.0 ! ! R32 R(13,23) 1.1006 -DE/DX = 0.0 ! ! R33 R(16,17) 1.1261 -DE/DX = 0.0 ! ! R34 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R35 R(16,19) 1.523 -DE/DX = 0.0 ! ! R36 R(19,20) 1.1261 -DE/DX = 0.0 ! ! R37 R(19,21) 1.1224 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.1481 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9984 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.5095 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1463 -DE/DX = 0.0 ! ! A5 A(1,2,6) 106.9987 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.5116 -DE/DX = 0.0 ! ! A7 A(6,3,7) 107.9645 -DE/DX = 0.0 ! ! A8 A(2,6,3) 109.0177 -DE/DX = 0.0 ! ! A9 A(2,6,8) 134.762 -DE/DX = 0.0 ! ! A10 A(3,6,8) 116.2181 -DE/DX = 0.0 ! ! A11 A(1,7,3) 109.0179 -DE/DX = 0.0 ! ! A12 A(1,7,9) 134.7615 -DE/DX = 0.0 ! ! A13 A(3,7,9) 116.2183 -DE/DX = 0.0 ! ! A14 A(12,10,15) 119.9717 -DE/DX = 0.0 ! ! A15 A(12,10,19) 119.9245 -DE/DX = 0.0 ! ! A16 A(15,10,19) 116.2563 -DE/DX = 0.0 ! ! A17 A(13,11,14) 119.972 -DE/DX = 0.0 ! ! A18 A(13,11,16) 119.9235 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.2573 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.2164 -DE/DX = 0.0 ! ! A21 A(10,12,22) 120.7312 -DE/DX = 0.0 ! ! A22 A(13,12,22) 120.3287 -DE/DX = 0.0 ! ! A23 A(11,13,12) 118.2162 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.7315 -DE/DX = 0.0 ! ! A25 A(12,13,23) 120.3287 -DE/DX = 0.0 ! ! A26 A(11,16,17) 107.4569 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.0816 -DE/DX = 0.0 ! ! A28 A(11,16,19) 113.5593 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.4389 -DE/DX = 0.0 ! ! A30 A(17,16,19) 109.0781 -DE/DX = 0.0 ! ! A31 A(18,16,19) 109.9455 -DE/DX = 0.0 ! ! A32 A(10,19,16) 113.5602 -DE/DX = 0.0 ! ! A33 A(10,19,20) 107.4564 -DE/DX = 0.0 ! ! A34 A(10,19,21) 110.0816 -DE/DX = 0.0 ! ! A35 A(16,19,20) 109.0783 -DE/DX = 0.0 ! ! A36 A(16,19,21) 109.9446 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.4392 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 0.0056 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -151.729 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 151.7381 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0034 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) 0.3216 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -179.0964 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) 153.97 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) -25.448 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -0.3274 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 179.0915 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) -153.9765 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 25.4424 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) 0.5288 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) -179.0113 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) -0.5267 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 179.0127 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 169.2287 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) -1.0566 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -33.6727 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 156.042 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 32.202 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -88.5234 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 155.9566 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -169.8774 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 69.3972 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -46.1228 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -169.2275 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) 1.0581 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 33.6731 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -156.0413 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 88.5111 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -155.969 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -32.2138 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -69.4102 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 46.1096 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 169.8648 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) 0.0028 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -170.3234 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 170.3287 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 0.0024 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) 0.0082 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 119.8162 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -123.821 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -119.7997 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) 0.0083 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 116.3711 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 123.8374 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -116.3546 -DE/DX = 0.0 ! ! 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8.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 16:59:36 2010.