Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3538183.cx1/Gau-5145.inp -scrdir=/tmp/pbs.3538183.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5146. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.01, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 16-Feb-2010 ****************************************** %chk=/work/csy07/Mod3/DA_3endo_c.chk --------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity pop=full --------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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 -2.35239 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-06 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 2.234802 1.092928 3.343859 0.000000 5 H 1.092934 2.234824 3.343832 2.697846 0.000000 6 C 2.329825 1.489225 1.408967 2.250558 3.348725 7 C 1.489231 2.329824 1.408958 3.348740 2.250545 8 O 3.538359 2.503496 2.234837 2.931686 4.535499 9 O 2.503497 3.538358 2.234832 4.535519 2.931666 10 C 2.162379 2.915316 3.716153 3.616479 2.399234 11 C 2.915380 2.162383 3.715869 2.399324 3.616743 12 C 2.706382 3.048433 3.313230 3.895742 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 4.403050 2.489763 16 C 3.096174 2.727687 4.677727 2.665506 3.349026 17 H 4.194250 3.795897 5.653610 3.666755 4.420677 18 H 3.260309 2.721109 4.982289 2.231591 3.340364 19 C 2.727751 3.095929 4.677799 3.348499 2.665715 20 H 3.795931 4.194057 5.653766 4.420180 3.666842 21 H 2.721074 3.259812 4.982249 3.339478 2.231784 22 H 3.376301 3.864449 3.457478 4.817548 4.054497 23 H 3.864301 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 3.406996 0.000000 9 O 3.406999 1.220567 4.439140 0.000000 10 C 3.768593 2.831122 4.840832 3.373925 0.000000 11 C 2.830903 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 3.113609 5.603153 3.805946 15 H 4.461083 2.959567 5.603506 3.114171 1.102368 16 C 3.896531 4.319187 4.624534 5.305583 2.521077 17 H 4.845649 5.350746 5.437984 6.293025 3.260210 18 H 4.043062 4.643840 4.723273 5.698575 3.292964 19 C 4.319070 3.896716 5.305422 4.624832 1.490532 20 H 5.350726 4.845851 6.292990 5.438296 2.120581 21 H 4.643494 4.043244 5.698135 4.723686 2.151842 22 H 3.902045 3.083139 4.705479 3.316690 2.172318 23 H 3.083201 3.901559 3.316981 4.704785 3.395454 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 2.120584 3.473818 2.985157 2.597777 4.218005 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 4.218121 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 2.171814 1.100632 2.506285 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 1.126117 0.000000 21 H 2.178413 2.900720 2.288730 1.122430 1.800944 22 H 3.987865 4.504916 4.932117 3.475978 3.824638 23 H 3.475969 3.824557 4.310858 3.987897 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): 1.2577876 0.8581029 0.6509601 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5135815162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.310929324 A.U. after 16 cycles Convg = 0.4726D-08 -V/T = 2.0082 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 2.93D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.39D-01 1.20D-01. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.59D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 4.17D-07 1.29D-04. 35 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 8.65D-10 5.32D-06. Inverted reduced A of dimension 299 with in-core refinement. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08904 -19.03295 -19.03241 -10.26201 -10.26090 Alpha occ. eigenvalues -- -10.17510 -10.17420 -10.17054 -10.16935 -10.15730 Alpha occ. eigenvalues -- -10.15630 -10.14841 -10.14714 -1.12777 -1.06223 Alpha occ. eigenvalues -- -1.01794 -0.89012 -0.82248 -0.78137 -0.78088 Alpha occ. eigenvalues -- -0.68476 -0.64372 -0.63022 -0.61130 -0.57739 Alpha occ. eigenvalues -- -0.54399 -0.49960 -0.49898 -0.49000 -0.46847 Alpha occ. eigenvalues -- -0.45994 -0.45787 -0.44039 -0.42962 -0.42176 Alpha occ. eigenvalues -- -0.41189 -0.39788 -0.38200 -0.37570 -0.36673 Alpha occ. eigenvalues -- -0.36245 -0.34761 -0.29462 -0.28878 -0.26103 Alpha occ. eigenvalues -- -0.25912 -0.24374 Alpha virt. eigenvalues -- -0.05842 -0.05072 0.01624 0.05810 0.06499 Alpha virt. eigenvalues -- 0.10057 0.11391 0.11518 0.13525 0.15271 Alpha virt. eigenvalues -- 0.15429 0.16551 0.18340 0.18529 0.19659 Alpha virt. eigenvalues -- 0.20608 0.23500 0.23612 0.23847 0.26912 Alpha virt. eigenvalues -- 0.29678 0.29997 0.32927 0.37283 0.42132 Alpha virt. eigenvalues -- 0.44797 0.46772 0.49049 0.61840 0.63672 Alpha virt. eigenvalues -- 0.65645 0.67898 0.68476 0.68514 0.71426 Alpha virt. eigenvalues -- 0.73140 0.73825 0.74665 0.76142 0.77968 Alpha virt. eigenvalues -- 0.78075 0.79227 0.82712 0.83531 0.85820 Alpha virt. eigenvalues -- 0.89077 0.89488 0.90351 0.92455 0.93408 Alpha virt. eigenvalues -- 0.96875 0.98527 0.98594 0.99522 1.01137 Alpha virt. eigenvalues -- 1.01651 1.04587 1.05293 1.06646 1.06823 Alpha virt. eigenvalues -- 1.08781 1.09328 1.19792 1.22171 1.24145 Alpha virt. eigenvalues -- 1.35106 1.38774 1.44465 1.45742 1.46763 Alpha virt. eigenvalues -- 1.48522 1.55427 1.56806 1.58835 1.61038 Alpha virt. eigenvalues -- 1.61899 1.67334 1.69954 1.74564 1.78730 Alpha virt. eigenvalues -- 1.82336 1.84548 2.11555 2.19422 2.22692 Alpha virt. eigenvalues -- 2.36037 2.93971 3.20032 3.29194 3.55190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.08904 -19.03295 -19.03241 -10.26201 -10.26090 1 1 C 1S 0.00009 -0.00027 -0.00012 -0.00293 -0.00479 2 2S 0.00025 -0.00107 -0.00085 -0.00249 -0.00314 3 2PX -0.00034 0.00082 -0.00010 0.00033 -0.00093 4 2PY 0.00109 -0.00034 -0.00150 0.00065 -0.00013 5 2PZ -0.00028 0.00009 -0.00034 0.00035 -0.00047 6 3S 0.00082 0.02694 0.00264 0.03988 0.01523 7 3PX -0.00279 0.00668 0.00518 0.01748 0.00760 8 3PY -0.00558 0.01559 0.00659 0.00212 -0.00175 9 3PZ -0.00242 0.00763 0.00487 0.01231 0.00523 10 2 C 1S 0.00009 0.00027 -0.00012 0.00293 -0.00479 11 2S 0.00025 0.00106 -0.00085 0.00248 -0.00314 12 2PX -0.00034 -0.00082 -0.00010 -0.00033 -0.00093 13 2PY -0.00109 -0.00034 0.00150 0.00065 0.00013 14 2PZ -0.00028 -0.00009 -0.00034 -0.00035 -0.00047 15 3S 0.00082 -0.02693 0.00272 -0.03988 0.01524 16 3PX -0.00279 -0.00666 0.00520 -0.01748 0.00760 17 3PY 0.00558 0.01557 -0.00664 0.00212 0.00175 18 3PZ -0.00242 -0.00761 0.00489 -0.01230 0.00523 19 3 O 1S 0.98281 0.00000 0.00121 0.00000 0.00023 20 2S 0.10807 0.00000 0.00007 0.00000 0.00195 21 2PX -0.00339 0.00000 0.00070 0.00000 -0.00042 22 2PY 0.00000 -0.00100 0.00000 -0.00189 0.00000 23 2PZ -0.00220 0.00000 0.00047 0.00000 -0.00043 24 3S -0.06171 0.00000 0.00135 0.00000 0.00129 25 3PX 0.01068 -0.00001 -0.00420 0.00000 0.00042 26 3PY 0.00000 0.00434 -0.00001 0.00446 0.00000 27 3PZ 0.00684 0.00000 -0.00276 0.00000 0.00103 28 4 H 1S -0.00114 -0.00096 0.00127 0.00040 -0.00073 29 2S -0.00195 -0.00376 0.00374 -0.00219 0.00190 30 5 H 1S -0.00114 0.00096 0.00127 -0.00040 -0.00073 31 2S -0.00195 0.00377 0.00373 0.00219 0.00190 32 6 C 1S -0.00053 -0.00055 0.00014 -0.69732 0.69653 33 2S -0.00116 -0.00427 0.00062 -0.08009 0.07251 34 2PX 0.00102 -0.00102 0.00041 0.00028 -0.00007 35 2PY -0.00158 0.00002 0.00152 0.00164 0.00031 36 2PZ 0.00046 -0.00048 0.00012 -0.00044 0.00042 37 3S 0.01468 -0.00592 0.01274 0.05384 -0.03371 38 3PX 0.00552 -0.01525 0.00959 -0.02452 0.01029 39 3PY -0.01343 -0.03074 0.01842 -0.02844 0.00360 40 3PZ 0.00450 -0.00957 0.00606 -0.01391 0.00525 41 7 C 1S -0.00053 0.00055 0.00014 0.69745 0.69640 42 2S -0.00116 0.00428 0.00061 0.08010 0.07250 43 2PX 0.00102 0.00102 0.00040 -0.00028 -0.00007 44 2PY 0.00158 0.00001 -0.00152 0.00164 -0.00031 45 2PZ 0.00046 0.00048 0.00012 0.00044 0.00042 46 3S 0.01468 0.00596 0.01273 -0.05385 -0.03370 47 3PX 0.00552 0.01528 0.00955 0.02452 0.01028 48 3PY 0.01343 -0.03079 -0.01832 -0.02844 -0.00360 49 3PZ 0.00450 0.00959 0.00603 0.01392 0.00525 50 8 O 1S -0.00085 -0.69411 0.69599 -0.00059 0.00023 51 2S -0.00020 -0.07779 0.07625 -0.00385 0.00069 52 2PX 0.00041 0.00131 -0.00126 -0.00060 0.00069 53 2PY -0.00027 0.00305 -0.00303 -0.00037 0.00038 54 2PZ 0.00034 0.00082 -0.00079 -0.00027 0.00035 55 3S 0.00098 0.05338 -0.04533 0.01747 -0.00201 56 3PX -0.00242 -0.00530 0.00452 -0.00068 -0.00051 57 3PY 0.00214 -0.01292 0.01127 -0.00770 0.00470 58 3PZ -0.00188 -0.00331 0.00283 -0.00091 0.00006 59 9 O 1S -0.00085 0.69620 0.69390 0.00059 0.00023 60 2S -0.00020 0.07802 0.07601 0.00385 0.00069 61 2PX 0.00041 -0.00131 -0.00125 0.00060 0.00069 62 2PY 0.00027 0.00306 0.00302 -0.00037 -0.00038 63 2PZ 0.00034 -0.00083 -0.00079 0.00027 0.00035 64 3S 0.00098 -0.05351 -0.04517 -0.01747 -0.00200 65 3PX -0.00242 0.00531 0.00450 0.00068 -0.00051 66 3PY -0.00214 -0.01295 -0.01123 -0.00770 -0.00470 67 3PZ -0.00188 0.00332 0.00282 0.00091 0.00006 68 10 C 1S -0.00001 0.00007 0.00000 -0.00048 0.00000 69 2S -0.00002 0.00050 0.00010 0.00026 0.00032 70 2PX -0.00012 0.00031 0.00039 -0.00074 -0.00065 71 2PY -0.00018 0.00018 0.00027 0.00003 0.00029 72 2PZ -0.00017 0.00026 0.00026 -0.00031 -0.00018 73 3S 0.00068 -0.00151 0.00060 -0.00797 -0.00385 74 3PX 0.00114 -0.00173 -0.00117 0.00117 0.00195 75 3PY 0.00172 -0.00228 -0.00159 -0.00561 -0.00291 76 3PZ 0.00237 -0.00250 -0.00192 -0.00005 0.00090 77 11 C 1S -0.00001 -0.00007 0.00000 0.00048 0.00000 78 2S -0.00002 -0.00050 0.00011 -0.00026 0.00032 79 2PX -0.00012 -0.00031 0.00039 0.00074 -0.00065 80 2PY 0.00018 0.00018 -0.00027 0.00003 -0.00029 81 2PZ -0.00017 -0.00026 0.00026 0.00031 -0.00018 82 3S 0.00068 0.00152 0.00059 0.00797 -0.00385 83 3PX 0.00114 0.00172 -0.00118 -0.00117 0.00195 84 3PY -0.00173 -0.00228 0.00160 -0.00561 0.00291 85 3PZ 0.00237 0.00250 -0.00193 0.00004 0.00090 86 12 C 1S 0.00012 0.00000 0.00002 -0.00301 -0.00188 87 2S 0.00095 0.00015 0.00029 -0.00340 -0.00170 88 2PX 0.00044 0.00035 0.00019 -0.00088 -0.00084 89 2PY 0.00007 -0.00014 -0.00015 0.00024 -0.00017 90 2PZ -0.00007 -0.00025 -0.00032 0.00059 0.00037 91 3S -0.00364 0.00300 0.00115 0.01562 0.00287 92 3PX -0.00054 -0.00171 -0.00053 0.00153 0.00103 93 3PY 0.00087 -0.00013 -0.00005 0.00481 0.00014 94 3PZ 0.00114 -0.00117 0.00001 -0.00601 -0.00161 95 13 C 1S 0.00012 0.00000 0.00002 0.00300 -0.00188 96 2S 0.00095 -0.00015 0.00028 0.00339 -0.00170 97 2PX 0.00044 -0.00035 0.00020 0.00088 -0.00084 98 2PY -0.00007 -0.00013 0.00015 0.00024 0.00017 99 2PZ -0.00007 0.00025 -0.00032 -0.00059 0.00037 100 3S -0.00364 -0.00300 0.00117 -0.01561 0.00287 101 3PX -0.00054 0.00171 -0.00054 -0.00152 0.00103 102 3PY -0.00087 -0.00013 0.00005 0.00481 -0.00014 103 3PZ 0.00114 0.00117 0.00001 0.00601 -0.00161 104 14 H 1S -0.00001 -0.00001 -0.00012 0.00025 -0.00037 105 2S 0.00123 0.00105 -0.00106 0.00153 -0.00056 106 15 H 1S -0.00001 0.00000 -0.00012 -0.00025 -0.00037 107 2S 0.00123 -0.00105 -0.00105 -0.00153 -0.00056 108 16 C 1S -0.00001 0.00000 0.00001 0.00070 -0.00080 109 2S 0.00000 -0.00006 -0.00001 0.00105 -0.00087 110 2PX 0.00010 -0.00004 -0.00017 0.00005 -0.00006 111 2PY -0.00008 -0.00006 0.00012 -0.00001 0.00031 112 2PZ 0.00003 -0.00012 0.00006 -0.00013 0.00006 113 3S 0.00113 -0.00012 -0.00125 -0.00678 0.00331 114 3PX -0.00009 0.00045 0.00028 -0.00338 0.00193 115 3PY 0.00084 0.00169 -0.00097 0.00177 0.00007 116 3PZ -0.00022 0.00050 -0.00022 -0.00139 0.00098 117 17 H 1S -0.00008 -0.00005 0.00016 0.00014 -0.00013 118 2S -0.00020 -0.00010 0.00035 -0.00075 0.00042 119 18 H 1S -0.00004 -0.00003 0.00004 0.00047 -0.00024 120 2S -0.00039 0.00008 0.00012 -0.00068 0.00026 121 19 C 1S -0.00001 0.00000 0.00001 -0.00070 -0.00080 122 2S 0.00000 0.00006 -0.00001 -0.00105 -0.00087 123 2PX 0.00010 0.00004 -0.00017 -0.00005 -0.00006 124 2PY 0.00008 -0.00006 -0.00012 -0.00001 -0.00031 125 2PZ 0.00003 0.00012 0.00005 0.00013 0.00006 126 3S 0.00113 0.00012 -0.00125 0.00678 0.00330 127 3PX -0.00009 -0.00045 0.00028 0.00338 0.00193 128 3PY -0.00084 0.00169 0.00097 0.00177 -0.00007 129 3PZ -0.00022 -0.00050 -0.00022 0.00139 0.00098 130 20 H 1S -0.00008 0.00005 0.00016 -0.00014 -0.00013 131 2S -0.00020 0.00011 0.00035 0.00075 0.00042 132 21 H 1S -0.00004 0.00003 0.00004 -0.00047 -0.00024 133 2S -0.00039 -0.00008 0.00013 0.00068 0.00026 134 22 H 1S 0.00038 0.00037 0.00020 -0.00044 -0.00036 135 2S 0.00012 -0.00030 -0.00043 0.00071 0.00016 136 23 H 1S 0.00038 -0.00037 0.00020 0.00044 -0.00036 137 2S 0.00012 0.00030 -0.00043 -0.00071 0.00016 6 7 8 9 10 O O O O O Eigenvalues -- -10.17510 -10.17420 -10.17054 -10.16935 -10.15730 1 1 C 1S -0.10387 -0.06987 0.69140 0.69301 0.00540 2 2S -0.01991 -0.01224 0.08399 0.07817 0.00043 3 2PX 0.00045 0.00029 0.00020 -0.00024 0.00133 4 2PY 0.00079 -0.00021 0.00097 -0.00042 0.00004 5 2PZ -0.00122 -0.00056 0.00194 0.00122 0.00062 6 3S 0.04990 0.01907 -0.10468 -0.05301 -0.00404 7 3PX -0.00391 -0.00161 -0.01192 -0.00575 -0.01011 8 3PY 0.00882 -0.00416 -0.02460 0.00592 -0.00011 9 3PZ 0.01578 0.00539 -0.01717 -0.00733 -0.00761 10 2 C 1S 0.10345 -0.07058 -0.68935 0.69504 -0.00537 11 2S 0.01984 -0.01237 -0.08376 0.07842 -0.00043 12 2PX -0.00045 0.00030 -0.00020 -0.00024 -0.00133 13 2PY 0.00079 0.00021 0.00097 0.00042 0.00004 14 2PZ 0.00121 -0.00057 -0.00194 0.00123 -0.00062 15 3S -0.04978 0.01938 0.10452 -0.05332 0.00403 16 3PX 0.00390 -0.00162 0.01191 -0.00579 0.01010 17 3PY 0.00884 0.00410 -0.02462 -0.00585 -0.00011 18 3PZ -0.01575 0.00549 0.01714 -0.00738 0.00760 19 3 O 1S 0.00000 -0.00003 0.00000 0.00006 0.00000 20 2S 0.00000 -0.00009 0.00000 0.00001 0.00000 21 2PX 0.00000 0.00007 0.00000 0.00006 0.00000 22 2PY -0.00024 0.00000 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-0.00070 43 2PX 0.00109 0.00017 -0.00067 0.00067 -0.00018 44 2PY -0.00006 0.00001 -0.00006 -0.00024 0.00013 45 2PZ 0.00038 0.00010 -0.00016 0.00070 -0.00011 46 3S -0.01196 -0.00712 0.02751 0.02128 0.00859 47 3PX 0.00723 0.00465 -0.01236 -0.01137 -0.00440 48 3PY -0.00475 -0.00168 0.00769 0.00575 0.00071 49 3PZ 0.00170 0.00147 -0.00694 -0.00723 -0.00269 50 8 O 1S -0.00004 0.00002 -0.00002 -0.00003 -0.00001 51 2S -0.00032 0.00022 -0.00009 -0.00045 -0.00008 52 2PX -0.00017 0.00007 0.00030 -0.00010 0.00011 53 2PY 0.00002 -0.00004 -0.00004 0.00014 -0.00001 54 2PZ 0.00003 -0.00006 0.00013 -0.00004 0.00009 55 3S 0.00175 -0.00078 -0.00062 0.00193 0.00028 56 3PX 0.00100 -0.00063 -0.00210 0.00128 -0.00080 57 3PY -0.00040 0.00024 -0.00011 -0.00049 0.00004 58 3PZ -0.00012 0.00008 -0.00105 0.00077 -0.00056 59 9 O 1S 0.00004 0.00002 0.00002 -0.00003 0.00001 60 2S 0.00032 0.00021 0.00009 -0.00045 0.00008 61 2PX 0.00017 0.00007 -0.00030 -0.00010 -0.00011 62 2PY 0.00002 0.00004 -0.00004 -0.00014 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0.00000 0.00000 -0.00102 0.00000 124 2PY 0.04276 0.00000 0.03653 0.00000 0.04273 125 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 126 3S 0.03653 0.00000 -0.07657 0.00000 0.02753 127 3PX 0.00000 0.00000 0.00000 -0.00706 0.00000 128 3PY 0.04273 0.00000 0.02752 0.00000 0.03753 129 3PZ 0.00000 -0.00163 0.00000 0.00000 0.00000 130 20 H 1S -0.00007 -0.00001 -0.00290 -0.00118 -0.00317 131 2S -0.00310 -0.00025 -0.01307 -0.00425 -0.01004 132 21 H 1S -0.00007 -0.00003 -0.00258 -0.00004 -0.00361 133 2S -0.00324 -0.00102 -0.01054 -0.00015 -0.01123 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 136 23 H 1S 0.00000 0.00000 0.00003 0.00006 0.00000 137 2S 0.00000 0.00004 0.00075 0.00093 0.00006 116 117 118 119 120 116 3PZ 0.18792 117 17 H 1S 0.01525 0.17867 118 2S 0.01651 0.09790 0.15006 119 18 H 1S 0.07422 -0.00017 -0.00496 0.18110 120 2S 0.08689 -0.00524 -0.01670 0.10145 0.15999 121 19 C 1S 0.00000 0.00000 0.00014 0.00000 0.00013 122 2S 0.00000 -0.00001 -0.00079 -0.00001 -0.00077 123 2PX 0.00000 -0.00003 -0.00083 0.00000 -0.00002 124 2PY 0.00000 -0.00007 -0.00310 -0.00007 -0.00324 125 2PZ -0.00163 -0.00001 -0.00025 -0.00003 -0.00101 126 3S 0.00000 -0.00290 -0.01307 -0.00258 -0.01054 127 3PX 0.00000 -0.00118 -0.00425 -0.00004 -0.00015 128 3PY 0.00000 -0.00317 -0.01004 -0.00361 -0.01123 129 3PZ -0.01084 -0.00053 -0.00196 -0.00146 -0.00570 130 20 H 1S -0.00053 -0.00001 -0.00132 0.00000 0.00019 131 2S -0.00196 -0.00132 -0.00636 0.00018 0.00261 132 21 H 1S -0.00146 0.00000 0.00018 -0.00001 -0.00115 133 2S -0.00571 0.00019 0.00261 -0.00115 -0.00595 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00004 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 137 2S 0.00098 0.00000 -0.00003 0.00000 -0.00004 121 122 123 124 125 121 19 C 1S 2.04020 122 2S 0.02778 0.10647 123 2PX 0.00000 0.00000 0.29629 124 2PY 0.00000 0.00000 0.00000 0.29669 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.29959 126 3S -0.09064 0.17762 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.10523 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.12226 130 20 H 1S -0.00073 0.00772 0.04220 0.00558 0.00855 131 2S 0.00162 0.00270 0.03526 0.00446 0.00656 132 21 H 1S -0.00074 0.00795 0.00016 0.00646 0.05092 133 2S 0.00178 0.00313 0.00010 0.00545 0.04250 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00004 0.00000 0.00004 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.96673 127 3PX 0.00000 0.16888 128 3PY 0.00000 0.00000 0.14786 129 3PZ 0.00000 0.00000 0.00000 0.18792 130 20 H 1S 0.05672 0.06090 0.00793 0.01523 0.17867 131 2S 0.02549 0.07145 0.00901 0.01648 0.09790 132 21 H 1S 0.05414 0.00054 0.00833 0.07424 -0.00017 133 2S 0.01579 0.00054 0.01000 0.08692 -0.00524 134 22 H 1S 0.00003 0.00006 0.00000 0.00005 0.00000 135 2S 0.00075 0.00093 0.00006 0.00098 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00003 -0.00004 0.00000 131 132 133 134 135 131 2S 0.15005 132 21 H 1S -0.00495 0.18110 133 2S -0.01670 0.10145 0.15999 134 22 H 1S 0.00000 0.00000 0.00000 0.18407 135 2S -0.00003 0.00000 -0.00004 0.08765 0.11029 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00047 137 2S 0.00000 0.00000 0.00000 -0.00047 -0.00251 136 137 136 23 H 1S 0.18407 137 2S 0.08765 0.11029 Gross orbital populations: 1 1 1 C 1S 1.98840 2 2S 0.37761 3 2PX 0.51433 4 2PY 0.60389 5 2PZ 0.52191 6 3S 1.02736 7 3PX 0.42462 8 3PY 0.31332 9 3PZ 0.50815 10 2 C 1S 1.98840 11 2S 0.37761 12 2PX 0.51435 13 2PY 0.60389 14 2PZ 0.52190 15 3S 1.02737 16 3PX 0.42462 17 3PY 0.31331 18 3PZ 0.50816 19 3 O 1S 1.98608 20 2S 0.42910 21 2PX 0.74010 22 2PY 0.61211 23 2PZ 0.76703 24 3S 1.54336 25 3PX 0.86427 26 3PY 0.66372 27 3PZ 0.89666 28 4 H 1S 0.46308 29 2S 0.30585 30 5 H 1S 0.46307 31 2S 0.30585 32 6 C 1S 1.98562 33 2S 0.42748 34 2PX 0.53786 35 2PY 0.58147 36 2PZ 0.47608 37 3S 0.59076 38 3PX 0.31609 39 3PY 0.01788 40 3PZ 0.41172 41 7 C 1S 1.98562 42 2S 0.42748 43 2PX 0.53786 44 2PY 0.58147 45 2PZ 0.47608 46 3S 0.59076 47 3PX 0.31609 48 3PY 0.01789 49 3PZ 0.41172 50 8 O 1S 1.98632 51 2S 0.43801 52 2PX 0.73603 53 2PY 0.71627 54 2PZ 0.66259 55 3S 1.56215 56 3PX 0.81783 57 3PY 0.78270 58 3PZ 0.76836 59 9 O 1S 1.98632 60 2S 0.43801 61 2PX 0.73603 62 2PY 0.71628 63 2PZ 0.66259 64 3S 1.56215 65 3PX 0.81782 66 3PY 0.78270 67 3PZ 0.76836 68 10 C 1S 1.98873 69 2S 0.38626 70 2PX 0.48238 71 2PY 0.58377 72 2PZ 0.54677 73 3S 1.02350 74 3PX 0.39482 75 3PY 0.45588 76 3PZ 0.33836 77 11 C 1S 1.98873 78 2S 0.38626 79 2PX 0.48242 80 2PY 0.58378 81 2PZ 0.54672 82 3S 1.02350 83 3PX 0.39481 84 3PY 0.45589 85 3PZ 0.33838 86 12 C 1S 1.98657 87 2S 0.39918 88 2PX 0.48835 89 2PY 0.61924 90 2PZ 0.56916 91 3S 0.91109 92 3PX 0.52291 93 3PY 0.29132 94 3PZ 0.37231 95 13 C 1S 1.98657 96 2S 0.39918 97 2PX 0.48836 98 2PY 0.61924 99 2PZ 0.56915 100 3S 0.91108 101 3PX 0.52292 102 3PY 0.29125 103 3PZ 0.37237 104 14 H 1S 0.46782 105 2S 0.31062 106 15 H 1S 0.46782 107 2S 0.31063 108 16 C 1S 1.98791 109 2S 0.36344 110 2PX 0.55811 111 2PY 0.55699 112 2PZ 0.56278 113 3S 1.08381 114 3PX 0.43451 115 3PY 0.34909 116 3PZ 0.47950 117 17 H 1S 0.45689 118 2S 0.32442 119 18 H 1S 0.46288 120 2S 0.34076 121 19 C 1S 1.98791 122 2S 0.36344 123 2PX 0.55811 124 2PY 0.55699 125 2PZ 0.56278 126 3S 1.08380 127 3PX 0.43453 128 3PY 0.34906 129 3PZ 0.47950 130 20 H 1S 0.45689 131 2S 0.32442 132 21 H 1S 0.46288 133 2S 0.34076 134 22 H 1S 0.46708 135 2S 0.31780 136 23 H 1S 0.46708 137 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.990108 0.171559 -0.097226 -0.030472 0.377074 -0.044253 2 C 0.171559 5.990137 -0.097220 0.377076 -0.030470 0.032414 3 O -0.097226 -0.097220 8.431458 0.001255 0.001255 0.185800 4 H -0.030472 0.377076 0.001255 0.453678 -0.001412 -0.026018 5 H 0.377074 -0.030470 0.001255 -0.001412 0.453674 0.003303 6 C -0.044253 0.032414 0.185800 -0.026018 0.003303 4.740764 7 C 0.032417 -0.044255 0.185806 0.003303 -0.026019 -0.088499 8 O 0.002802 -0.075001 -0.055178 -0.000740 -0.000004 0.562903 9 O -0.074999 0.002802 -0.055179 -0.000004 -0.000740 -0.000812 10 C 0.078144 -0.015324 -0.000301 0.001219 -0.012694 0.000857 11 C -0.015321 0.078140 -0.000303 -0.012694 0.001219 -0.012740 12 C -0.024572 -0.030623 0.001239 0.000169 0.000461 0.002319 13 C -0.030630 -0.024570 0.001243 0.000461 0.000169 -0.014586 14 H 0.000827 -0.014271 0.000027 -0.000113 -0.000017 0.002129 15 H -0.014266 0.000826 0.000027 -0.000017 -0.000114 -0.000043 16 C -0.007799 -0.033524 -0.000007 -0.001693 -0.000385 0.000366 17 H 0.000062 0.002109 0.000000 0.000019 0.000013 -0.000028 18 H 0.001156 -0.004674 0.000000 0.005585 -0.000283 0.000133 19 C -0.033518 -0.007808 -0.000007 -0.000385 -0.001694 0.000052 20 H 0.002108 0.000062 0.000000 0.000013 0.000019 0.000003 21 H -0.004673 0.001158 0.000000 -0.000283 0.005583 -0.000003 22 H 0.001215 -0.000146 -0.000131 0.000001 -0.000017 0.000030 23 H -0.000146 0.001215 -0.000131 -0.000017 0.000001 0.000860 7 8 9 10 11 12 1 C 0.032417 0.002802 -0.074999 0.078144 -0.015321 -0.024572 2 C -0.044255 -0.075001 0.002802 -0.015324 0.078140 -0.030623 3 O 0.185806 -0.055178 -0.055179 -0.000301 -0.000303 0.001239 4 H 0.003303 -0.000740 -0.000004 0.001219 -0.012694 0.000169 5 H -0.026019 -0.000004 -0.000740 -0.012694 0.001219 0.000461 6 C -0.088499 0.562903 -0.000812 0.000857 -0.012740 0.002319 7 C 4.740767 -0.000812 0.562901 -0.012730 0.000857 -0.014589 8 O -0.000812 8.036844 -0.000003 0.000001 -0.001273 0.000088 9 O 0.562901 -0.000003 8.036839 -0.001272 0.000001 -0.001184 10 C -0.012730 0.000001 -0.001272 5.403214 -0.046835 0.415696 11 C 0.000857 -0.001273 0.000001 -0.046835 5.403243 -0.091400 12 C -0.014589 0.000088 -0.001184 0.415696 -0.091400 5.215761 13 C 0.002319 -0.001184 0.000088 -0.091399 0.415702 0.455989 14 H -0.000043 0.001655 0.000000 0.000051 0.381679 0.004138 15 H 0.002127 0.000000 0.001651 0.381686 0.000051 -0.036412 16 C 0.000052 0.000012 0.000000 -0.057138 0.279384 -0.005643 17 H 0.000003 0.000000 0.000000 0.003564 -0.048595 0.000518 18 H -0.000003 0.000001 0.000000 0.003489 -0.043828 -0.000252 19 C 0.000367 0.000000 0.000012 0.279383 -0.057139 -0.089013 20 H -0.000028 0.000000 0.000000 -0.048592 0.003564 -0.001463 21 H 0.000133 0.000000 0.000001 -0.043828 0.003488 0.004648 22 H 0.000861 0.000001 0.000163 -0.040401 0.003681 0.390771 23 H 0.000030 0.000162 0.000001 0.003681 -0.040400 -0.036512 13 14 15 16 17 18 1 C -0.030630 0.000827 -0.014266 -0.007799 0.000062 0.001156 2 C -0.024570 -0.014271 0.000826 -0.033524 0.002109 -0.004674 3 O 0.001243 0.000027 0.000027 -0.000007 0.000000 0.000000 4 H 0.000461 -0.000113 -0.000017 -0.001693 0.000019 0.005585 5 H 0.000169 -0.000017 -0.000114 -0.000385 0.000013 -0.000283 6 C -0.014586 0.002129 -0.000043 0.000366 -0.000028 0.000133 7 C 0.002319 -0.000043 0.002127 0.000052 0.000003 -0.000003 8 O -0.001184 0.001655 0.000000 0.000012 0.000000 0.000001 9 O 0.000088 0.000000 0.001651 0.000000 0.000000 0.000000 10 C -0.091399 0.000051 0.381686 -0.057138 0.003564 0.003489 11 C 0.415702 0.381679 0.000051 0.279384 -0.048595 -0.043828 12 C 0.455989 0.004138 -0.036412 -0.005643 0.000518 -0.000252 13 C 5.215760 -0.036412 0.004138 -0.089020 -0.001465 0.004648 14 H -0.036412 0.481593 0.000001 -0.039277 -0.001349 -0.001740 15 H 0.004138 0.000001 0.481600 0.003314 -0.000040 -0.000072 16 C -0.089020 -0.039277 0.003314 5.424829 0.377135 0.368212 17 H -0.001465 -0.001349 -0.000040 0.377135 0.524526 -0.027057 18 H 0.004648 -0.001740 -0.000072 0.368212 -0.027057 0.543983 19 C -0.005644 0.003314 -0.039281 0.236815 -0.042038 -0.040337 20 H 0.000518 -0.000040 -0.001350 -0.042035 -0.009007 0.002977 21 H -0.000252 -0.000072 -0.001739 -0.040340 0.002977 -0.008254 22 H -0.036511 -0.000042 -0.003597 -0.000065 -0.000003 0.000002 23 H 0.390771 -0.003597 -0.000042 0.002947 -0.000030 -0.000046 19 20 21 22 23 1 C -0.033518 0.002108 -0.004673 0.001215 -0.000146 2 C -0.007808 0.000062 0.001158 -0.000146 0.001215 3 O -0.000007 0.000000 0.000000 -0.000131 -0.000131 4 H -0.000385 0.000013 -0.000283 0.000001 -0.000017 5 H -0.001694 0.000019 0.005583 -0.000017 0.000001 6 C 0.000052 0.000003 -0.000003 0.000030 0.000860 7 C 0.000367 -0.000028 0.000133 0.000861 0.000030 8 O 0.000000 0.000000 0.000000 0.000001 0.000162 9 O 0.000012 0.000000 0.000001 0.000163 0.000001 10 C 0.279383 -0.048592 -0.043828 -0.040401 0.003681 11 C -0.057139 0.003564 0.003488 0.003681 -0.040400 12 C -0.089013 -0.001463 0.004648 0.390771 -0.036512 13 C -0.005644 0.000518 -0.000252 -0.036511 0.390771 14 H 0.003314 -0.000040 -0.000072 -0.000042 -0.003597 15 H -0.039281 -0.001350 -0.001739 -0.003597 -0.000042 16 C 0.236815 -0.042035 -0.040340 -0.000065 0.002947 17 H -0.042038 -0.009007 0.002977 -0.000003 -0.000030 18 H -0.040337 0.002977 -0.008254 0.000002 -0.000046 19 C 5.424835 0.377134 0.368207 0.002947 -0.000065 20 H 0.377134 0.524517 -0.027057 -0.000030 -0.000003 21 H 0.368207 -0.027057 0.543991 -0.000046 0.000002 22 H 0.002947 -0.000030 -0.000046 0.469659 -0.003455 23 H -0.000065 -0.000003 0.000002 -0.003455 0.469660 Mulliken atomic charges: 1 1 C -0.279596 2 C -0.279612 3 O -0.502427 4 H 0.231070 5 H 0.231078 6 C 0.655049 7 C 0.655036 8 O -0.470273 9 O -0.470266 10 C -0.200470 11 C -0.200481 12 C -0.160133 13 C -0.160133 14 H 0.221558 15 H 0.221550 16 C -0.376139 17 H 0.218687 18 H 0.196361 19 C -0.376137 20 H 0.218690 21 H 0.196360 22 H 0.215115 23 H 0.215114 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048518 2 C -0.048542 3 O -0.502427 4 H 0.000000 5 H 0.000000 6 C 0.655049 7 C 0.655036 8 O -0.470273 9 O -0.470266 10 C 0.021079 11 C 0.021077 12 C 0.054982 13 C 0.054981 14 H 0.000000 15 H 0.000000 16 C 0.038909 17 H 0.000000 18 H 0.000000 19 C 0.038913 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.439130 2 C -0.439104 3 O -0.243777 4 H 0.551981 5 H 0.552011 6 C -0.447545 7 C -0.447531 8 O 0.387669 9 O 0.387665 10 C -0.354420 11 C -0.354326 12 C -0.499196 13 C -0.499176 14 H 0.537446 15 H 0.537501 16 C -1.209099 17 H 0.623886 18 H 0.425033 19 C -1.209056 20 H 0.623921 21 H 0.424989 22 H 0.545147 23 H 0.545112 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.112882 2 C 0.112877 3 O -0.243777 4 H 0.000000 5 H 0.000000 6 C -0.447545 7 C -0.447531 8 O 0.387669 9 O 0.387665 10 C 0.183081 11 C 0.183120 12 C 0.045950 13 C 0.045935 14 H 0.000000 15 H 0.000000 16 C -0.160180 17 H 0.000000 18 H 0.000000 19 C -0.160147 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1900.9426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3713 Y= -0.0003 Z= -1.7420 Tot= 6.6051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.7076 YY= -81.6355 ZZ= -70.1909 XY= 0.0000 XZ= -0.2459 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1963 YY= -3.1241 ZZ= 8.3204 XY= 0.0000 XZ= -0.2459 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7699 YYY= -0.0036 ZZZ= 2.2778 XYY= -26.5935 XXY= 0.0003 XXZ= -10.3312 XZZ= 9.7224 YZZ= -0.0008 YYZ= -2.6464 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1279.7398 YYYY= -823.0665 ZZZZ= -356.1330 XXXY= 0.0022 XXXZ= -4.6198 YYYX= 0.0005 YYYZ= 0.0011 ZZZX= 21.3297 ZZZY= -0.0013 XXYY= -390.7698 XXZZ= -280.0280 YYZZ= -175.2448 XXYZ= 0.0026 YYXZ= -0.4374 ZZXY= -0.0011 N-N= 8.175135815162D+02 E-N=-3.054893195226D+03 KE= 6.043587317108D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.089036 28.829148 2 O -19.032950 28.832268 3 O -19.032406 28.830672 4 O -10.262008 15.804582 5 O -10.260902 15.797206 6 O -10.175096 15.825688 7 O -10.174198 15.811870 8 O -10.170543 15.808499 9 O -10.169345 15.814643 10 O -10.157299 15.818306 11 O -10.156304 15.810776 12 O -10.148414 15.803105 13 O -10.147144 15.809897 14 O -1.127768 2.431744 15 O -1.062235 2.704818 16 O -1.017936 2.843330 17 O -0.890120 1.386275 18 O -0.822480 1.692747 19 O -0.781366 1.524594 20 O -0.780877 1.504653 21 O -0.684761 1.917426 22 O -0.643716 1.442030 23 O -0.630222 1.428273 24 O -0.611304 1.851295 25 O -0.577387 1.461643 26 O -0.543987 0.929159 27 O -0.499599 1.337977 28 O -0.498985 1.036821 29 O -0.490001 1.524655 30 O -0.468470 1.436723 31 O -0.459935 1.469147 32 O -0.457874 1.397348 33 O -0.440386 1.232569 34 O -0.429617 1.331859 35 O -0.421757 2.181783 36 O -0.411894 2.408705 37 O -0.397885 1.460742 38 O -0.381999 1.903418 39 O -0.375704 1.324639 40 O -0.366731 1.761225 41 O -0.362446 1.374942 42 O -0.347606 1.338409 43 O -0.294616 2.400811 44 O -0.288779 2.294950 45 O -0.261031 1.365450 46 O -0.259122 2.065310 47 O -0.243738 1.817237 48 V -0.058418 1.881908 49 V -0.050721 1.552975 50 V 0.016244 1.669708 51 V 0.058096 1.891469 52 V 0.064992 1.396264 53 V 0.100571 1.041208 54 V 0.113910 1.093057 55 V 0.115181 1.482773 56 V 0.135255 1.667021 57 V 0.152706 1.405883 58 V 0.154294 1.279897 59 V 0.165507 1.592130 60 V 0.183399 2.930653 61 V 0.185289 1.588133 62 V 0.196593 1.426259 63 V 0.206079 1.975752 64 V 0.234996 1.645546 65 V 0.236119 1.666812 66 V 0.238473 1.541995 67 V 0.269120 2.556856 68 V 0.296782 1.716095 69 V 0.299974 1.790719 70 V 0.329274 2.835445 71 V 0.372831 2.186869 72 V 0.421324 2.836731 73 V 0.447968 2.271304 74 V 0.467722 2.277957 75 V 0.490487 2.503603 76 V 0.618402 2.378913 77 V 0.636718 2.402098 78 V 0.656450 2.225177 79 V 0.678975 2.492894 80 V 0.684757 2.498549 81 V 0.685140 2.637370 82 V 0.714259 2.507446 83 V 0.731399 2.527710 84 V 0.738246 2.563398 85 V 0.746652 2.651996 86 V 0.761417 2.898490 87 V 0.779680 2.644371 88 V 0.780747 3.640583 89 V 0.792274 2.727227 90 V 0.827116 2.958486 91 V 0.835305 3.087934 92 V 0.858200 2.836140 93 V 0.890771 2.773300 94 V 0.894877 2.774359 95 V 0.903512 2.710958 96 V 0.924555 3.051881 97 V 0.934079 2.991101 98 V 0.968753 3.069985 99 V 0.985273 2.888422 100 V 0.985940 2.758915 101 V 0.995217 2.984362 102 V 1.011375 2.733420 103 V 1.016509 2.816304 104 V 1.045874 2.990230 105 V 1.052934 3.027335 106 V 1.066465 3.100108 107 V 1.068226 2.997419 108 V 1.087806 2.999628 109 V 1.093278 2.833052 110 V 1.197919 2.930206 111 V 1.221706 2.587146 112 V 1.241453 3.146408 113 V 1.351060 2.851108 114 V 1.387736 3.153171 115 V 1.444648 3.003780 116 V 1.457415 2.973222 117 V 1.467625 4.794636 118 V 1.485218 3.803562 119 V 1.554267 4.509415 120 V 1.568059 4.772438 121 V 1.588345 4.503892 122 V 1.610380 4.602951 123 V 1.618990 3.466331 124 V 1.673335 4.542678 125 V 1.699536 4.614688 126 V 1.745640 4.177817 127 V 1.787300 4.092483 128 V 1.823356 3.600369 129 V 1.845481 3.883181 130 V 2.115553 4.905664 131 V 2.194219 3.574258 132 V 2.226923 3.932828 133 V 2.360372 3.770424 134 V 2.939706 4.468710 135 V 3.200321 6.729139 136 V 3.291940 6.795846 137 V 3.551904 6.756565 Total kinetic energy from orbitals= 6.043587317108D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 169.133 0.006 224.106 -8.067 0.000 151.419 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 -0.008875869 -0.009364385 0.000049586 2 6 -0.008864919 0.009361085 0.000054768 3 8 -0.015079870 0.000001032 -0.000315818 4 1 0.006942472 -0.006188242 0.005030290 5 1 0.006940641 0.006193502 0.005031193 6 6 0.018970704 0.023943920 0.005958205 7 6 0.018969386 -0.023943655 0.005961093 8 8 -0.015820193 0.006150233 -0.009795589 9 8 -0.015818932 -0.006151712 -0.009796293 10 6 0.025855561 -0.013844831 -0.008500207 11 6 0.025859389 0.013838414 -0.008495447 12 6 0.000205277 0.002765957 0.020395734 13 6 0.000203249 -0.002768856 0.020389493 14 1 -0.001817845 -0.009923740 0.004069703 15 1 -0.001816355 0.009923604 0.004072810 16 6 -0.025964503 0.023837677 -0.016858854 17 1 0.013607909 -0.003660272 -0.006606794 18 1 -0.002588780 -0.002910438 0.015793648 19 6 -0.025960230 -0.023826660 -0.016876760 20 1 0.013609670 0.003662740 -0.006604605 21 1 -0.002590319 0.002901260 0.015795068 22 1 -0.002981537 0.005591205 -0.009374877 23 1 -0.002984907 -0.005587839 -0.009376349 ------------------------------------------------------------------- Cartesian Forces: Max 0.025964503 RMS 0.012488165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029718523 RMS 0.007709921 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 --- -0.02119 0.00139 0.00281 0.00772 0.00810 Eigenvalues --- 0.01057 0.01212 0.01400 0.01537 0.01830 Eigenvalues --- 0.01924 0.02168 0.02507 0.02845 0.03042 Eigenvalues --- 0.03141 0.03623 0.04501 0.04896 0.05409 Eigenvalues --- 0.06060 0.06915 0.07851 0.08349 0.08387 Eigenvalues --- 0.08910 0.09674 0.09838 0.11117 0.11976 Eigenvalues --- 0.12255 0.12704 0.12719 0.13349 0.18024 Eigenvalues --- 0.19353 0.19408 0.20533 0.20712 0.22192 Eigenvalues --- 0.26586 0.26830 0.27014 0.27518 0.27653 Eigenvalues --- 0.28103 0.28705 0.29521 0.30592 0.30830 Eigenvalues --- 0.31659 0.31666 0.32411 0.33031 0.33100 Eigenvalues --- 0.34633 0.35157 0.36453 0.42071 0.44792 Eigenvalues --- 0.46617 0.82695 0.839511000.000001000.00000 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 0.38876 0.38872 0.24627 0.24625 0.17945 R14 D2 D3 D20 D30 1 0.17940 -0.16863 0.16857 0.16358 -0.16358 RFO step: Lambda0=6.025057555D-03 Lambda=-2.28072920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.02846541 RMS(Int)= 0.00072289 Iteration 2 RMS(Cart)= 0.00077725 RMS(Int)= 0.00019379 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66166 0.00054 0.00000 -0.02391 -0.02358 2.63808 R2 2.06535 -0.01209 0.00000 -0.01562 -0.01571 2.04964 R3 2.81424 -0.00470 0.00000 -0.00728 -0.00720 2.80704 R4 4.08630 -0.00853 0.00000 0.08553 0.08540 4.17171 R5 5.11432 0.00188 0.00000 0.06171 0.06171 5.17603 R6 4.83929 -0.00382 0.00000 0.05746 0.05750 4.89678 R7 5.15470 -0.00330 0.00000 0.04896 0.04885 5.20355 R8 5.14209 0.00028 0.00000 0.01753 0.01780 5.15988 R9 2.06534 -0.01209 0.00000 -0.01561 -0.01570 2.04963 R10 2.81423 -0.00470 0.00000 -0.00728 -0.00720 2.80703 R11 4.08631 -0.00853 0.00000 0.08553 0.08540 4.17171 R12 5.11447 0.00188 0.00000 0.06169 0.06170 5.17617 R13 4.83925 -0.00382 0.00000 0.05745 0.05749 4.89674 R14 5.15458 -0.00330 0.00000 0.04899 0.04887 5.20345 R15 5.14215 0.00028 0.00000 0.01755 0.01782 5.15997 R16 2.66256 0.01808 0.00000 0.01924 0.01904 2.68160 R17 2.66254 0.01808 0.00000 0.01924 0.01904 2.68158 R18 4.53407 0.00418 0.00000 0.05330 0.05359 4.58766 R19 5.03708 0.00262 0.00000 0.02124 0.02098 5.05806 R20 4.53390 0.00419 0.00000 0.05331 0.05361 4.58751 R21 5.03747 0.00261 0.00000 0.02119 0.02093 5.05840 R22 2.30654 -0.00323 0.00000 -0.00636 -0.00636 2.30018 R23 2.30654 -0.00323 0.00000 -0.00636 -0.00636 2.30018 R24 2.63248 0.00868 0.00000 -0.00888 -0.00888 2.62360 R25 2.08317 -0.00833 0.00000 -0.01500 -0.01502 2.06815 R26 2.81670 0.01825 0.00000 0.02303 0.02297 2.83967 R27 2.63249 0.00867 0.00000 -0.00888 -0.00888 2.62360 R28 2.08317 -0.00833 0.00000 -0.01500 -0.01502 2.06815 R29 2.81669 0.01825 0.00000 0.02303 0.02297 2.83966 R30 2.64040 -0.00472 0.00000 0.00691 0.00691 2.64731 R31 2.07989 -0.01106 0.00000 -0.01554 -0.01554 2.06435 R32 2.07989 -0.01107 0.00000 -0.01555 -0.01555 2.06435 R33 2.12805 -0.01548 0.00000 -0.02652 -0.02652 2.10153 R34 2.12108 -0.01599 0.00000 -0.02741 -0.02746 2.09362 R35 2.87799 0.02331 0.00000 0.03653 0.03645 2.91444 R36 2.12805 -0.01548 0.00000 -0.02652 -0.02652 2.10153 R37 2.12109 -0.01599 0.00000 -0.02741 -0.02746 2.09363 A1 2.20170 -0.00426 0.00000 0.00801 0.00734 2.20904 A2 1.86747 0.00915 0.00000 0.01360 0.01346 1.88094 A3 2.10329 -0.00352 0.00000 0.00510 0.00419 2.10748 A4 2.20167 -0.00426 0.00000 0.00802 0.00734 2.20901 A5 1.86748 0.00915 0.00000 0.01360 0.01347 1.88095 A6 2.10332 -0.00352 0.00000 0.00509 0.00418 2.10751 A7 1.88434 0.01138 0.00000 0.00888 0.00862 1.89296 A8 1.90272 -0.01486 0.00000 -0.01818 -0.01815 1.88457 A9 2.35204 -0.01484 0.00000 -0.02442 -0.02450 2.32754 A10 2.02839 0.02972 0.00000 0.04274 0.04266 2.07105 A11 1.90272 -0.01486 0.00000 -0.01818 -0.01815 1.88458 A12 2.35203 -0.01484 0.00000 -0.02442 -0.02450 2.32754 A13 2.02839 0.02972 0.00000 0.04274 0.04266 2.07105 A14 2.09390 -0.00224 0.00000 -0.00496 -0.00514 2.08876 A15 2.09308 -0.00072 0.00000 0.00827 0.00811 2.10118 A16 2.02906 0.00162 0.00000 0.00692 0.00684 2.03590 A17 2.09391 -0.00224 0.00000 -0.00496 -0.00514 2.08876 A18 2.09306 -0.00072 0.00000 0.00827 0.00811 2.10117 A19 2.02907 0.00162 0.00000 0.00692 0.00684 2.03592 A20 2.06327 0.00333 0.00000 0.00708 0.00701 2.07028 A21 2.10716 -0.00200 0.00000 -0.00529 -0.00541 2.10175 A22 2.10013 -0.00164 0.00000 -0.00577 -0.00588 2.09425 A23 2.06326 0.00332 0.00000 0.00708 0.00701 2.07027 A24 2.10716 -0.00200 0.00000 -0.00529 -0.00541 2.10175 A25 2.10013 -0.00164 0.00000 -0.00577 -0.00588 2.09425 A26 1.87548 0.00040 0.00000 -0.00192 -0.00187 1.87361 A27 1.92129 0.00048 0.00000 0.00203 0.00190 1.92319 A28 1.98198 -0.00368 0.00000 -0.00456 -0.00459 1.97739 A29 1.85771 -0.00182 0.00000 -0.00040 -0.00033 1.85738 A30 1.90377 0.00121 0.00000 -0.00107 -0.00100 1.90277 A31 1.91891 0.00343 0.00000 0.00593 0.00588 1.92479 A32 1.98200 -0.00368 0.00000 -0.00457 -0.00460 1.97740 A33 1.87547 0.00040 0.00000 -0.00191 -0.00186 1.87361 A34 1.92129 0.00048 0.00000 0.00202 0.00190 1.92319 A35 1.90377 0.00121 0.00000 -0.00107 -0.00100 1.90278 A36 1.91889 0.00343 0.00000 0.00594 0.00589 1.92479 A37 1.85771 -0.00183 0.00000 -0.00041 -0.00034 1.85738 D1 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D2 -2.64817 -0.00250 0.00000 -0.05678 -0.05687 -2.70504 D3 2.64833 0.00250 0.00000 0.05676 0.05686 2.70518 D4 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D5 0.00561 0.00160 0.00000 0.01688 0.01693 0.02254 D6 -3.12582 -0.00151 0.00000 -0.00085 -0.00070 -3.12652 D7 2.68728 0.00339 0.00000 0.07059 0.07069 2.75797 D8 -0.44415 0.00028 0.00000 0.05286 0.05306 -0.39109 D9 -0.00571 -0.00160 0.00000 -0.01687 -0.01691 -0.02263 D10 3.12574 0.00151 0.00000 0.00086 0.00071 3.12644 D11 -2.68740 -0.00339 0.00000 -0.07058 -0.07068 -2.75807 D12 0.44405 -0.00028 0.00000 -0.05285 -0.05306 0.39100 D13 0.00923 0.00264 0.00000 0.02746 0.02758 0.03681 D14 -3.12434 0.00042 0.00000 0.01379 0.01336 -3.11098 D15 -0.00919 -0.00264 0.00000 -0.02746 -0.02759 -0.03678 D16 3.12436 -0.00042 0.00000 -0.01379 -0.01336 3.11100 D17 2.95360 0.00030 0.00000 -0.01233 -0.01220 2.94140 D18 -0.01844 0.00256 0.00000 0.01469 0.01476 -0.00368 D19 -0.58770 -0.00315 0.00000 0.01832 0.01836 -0.56934 D20 2.72345 -0.00089 0.00000 0.04534 0.04532 2.76877 D21 0.56203 0.00084 0.00000 -0.02096 -0.02086 0.54117 D22 -1.54503 0.00134 0.00000 -0.01543 -0.01547 -1.56050 D23 2.72196 0.00303 0.00000 -0.01494 -0.01503 2.70693 D24 -2.96492 -0.00332 0.00000 0.00592 0.00613 -2.95879 D25 1.21121 -0.00282 0.00000 0.01145 0.01152 1.22273 D26 -0.80499 -0.00113 0.00000 0.01194 0.01196 -0.79303 D27 -2.95358 -0.00030 0.00000 0.01233 0.01220 -2.94137 D28 0.01847 -0.00256 0.00000 -0.01469 -0.01476 0.00371 D29 0.58771 0.00315 0.00000 -0.01831 -0.01835 0.56935 D30 -2.72343 0.00089 0.00000 -0.04533 -0.04532 -2.76875 D31 1.54481 -0.00134 0.00000 0.01543 0.01548 1.56029 D32 -2.72217 -0.00303 0.00000 0.01495 0.01504 -2.70714 D33 -0.56224 -0.00084 0.00000 0.02097 0.02086 -0.54137 D34 -1.21144 0.00282 0.00000 -0.01145 -0.01151 -1.22295 D35 0.80477 0.00113 0.00000 -0.01193 -0.01195 0.79282 D36 2.96470 0.00332 0.00000 -0.00591 -0.00612 2.95858 D37 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D38 -2.97270 0.00229 0.00000 0.02686 0.02680 -2.94591 D39 2.97280 -0.00229 0.00000 -0.02688 -0.02681 2.94599 D40 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D41 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00014 D42 2.09119 -0.00103 0.00000 -0.00615 -0.00602 2.08517 D43 -2.16108 -0.00059 0.00000 -0.00389 -0.00366 -2.16475 D44 -2.09090 0.00103 0.00000 0.00614 0.00601 -2.08489 D45 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D46 2.03106 0.00044 0.00000 0.00225 0.00235 2.03341 D47 2.16137 0.00059 0.00000 0.00388 0.00365 2.16502 D48 -2.03077 -0.00044 0.00000 -0.00226 -0.00236 -2.03313 D49 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.029719 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.124480 0.001800 NO RMS Displacement 0.028419 0.001200 NO Predicted change in Energy=-6.557355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296807 -0.697995 -1.057201 2 6 0 0.296757 0.698014 -1.057147 3 8 0 2.104886 0.000027 0.271313 4 1 0 -0.131782 1.344204 -1.815561 5 1 0 -0.131613 -1.344180 -1.815691 6 6 0 1.447964 1.151375 -0.235172 7 6 0 1.448010 -1.151328 -0.235195 8 8 0 1.883587 2.249104 0.059454 9 8 0 1.883658 -2.249049 0.059423 10 6 0 -1.301748 -1.365472 0.311183 11 6 0 -1.301511 1.365380 0.311629 12 6 0 -0.834916 -0.700718 1.437099 13 6 0 -0.834770 0.700180 1.437321 14 1 0 -1.137945 2.442935 0.212267 15 1 0 -1.138419 -2.443035 0.211510 16 6 0 -2.402944 0.771318 -0.520234 17 1 0 -3.367250 1.133711 -0.101291 18 1 0 -2.348183 1.155596 -1.557909 19 6 0 -2.403014 -0.770936 -0.520570 20 1 0 -3.367410 -1.133428 -0.101924 21 1 0 -2.348141 -1.154757 -1.558409 22 1 0 -0.309626 -1.246965 2.223885 23 1 0 -0.309337 1.246071 2.224259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396010 0.000000 3 O 2.349752 2.349749 0.000000 4 H 2.220220 1.084619 3.341337 0.000000 5 H 1.084622 2.220236 3.341318 2.688384 0.000000 6 C 2.328318 1.485414 1.419040 2.242857 3.349761 7 C 1.485420 2.328316 1.419033 3.349773 2.242848 8 O 3.528481 2.484090 2.269847 2.897625 4.526465 9 O 2.484091 3.528479 2.269842 4.526480 2.897612 10 C 2.207572 2.947121 3.670331 3.637884 2.427604 11 C 2.947174 2.207574 3.670062 2.427684 3.638113 12 C 2.739039 3.075451 3.239219 3.905880 3.389590 13 C 3.075386 2.739110 3.239038 3.389719 3.905882 14 H 3.679064 2.591241 4.060448 2.516279 4.412206 15 H 2.591267 3.679050 4.060931 4.411974 2.516085 16 C 3.120236 2.753550 4.641332 2.676611 3.363404 17 H 4.206450 3.811619 5.600745 3.667599 4.421363 18 H 3.268406 2.730540 4.950880 2.239283 3.350897 19 C 2.753602 3.120015 4.641403 3.362932 2.676790 20 H 3.811646 4.206276 5.600897 4.420917 3.667669 21 H 2.730493 3.267953 4.950845 3.350102 2.239435 22 H 3.381516 3.862100 3.346251 4.802385 4.044664 23 H 3.861966 3.381618 3.345907 4.044910 4.802309 6 7 8 9 10 6 C 0.000000 7 C 2.302704 0.000000 8 O 1.217201 3.440855 0.000000 9 O 3.440857 1.217201 4.498153 0.000000 10 C 3.767484 2.811682 4.824405 3.315253 0.000000 11 C 2.811477 3.767321 3.315027 4.824210 2.730852 12 C 3.382053 2.865549 4.241416 3.418474 1.388351 13 C 2.865603 3.381786 3.418647 4.241038 2.398577 14 H 2.924937 4.450407 3.031597 5.582845 3.813211 15 H 4.450695 2.925349 5.583172 3.032113 1.094419 16 C 3.880102 4.313660 4.571021 5.275753 2.543572 17 H 4.817107 5.331610 5.370402 6.248274 3.268386 18 H 4.019997 4.634927 4.660418 5.667084 3.308219 19 C 4.313555 3.880273 5.275605 4.571298 1.502688 20 H 5.331595 4.817297 6.248243 5.370694 2.119307 21 H 4.634611 4.020158 5.666681 4.660792 2.152839 22 H 3.858512 3.024153 4.660198 3.240303 2.157957 23 H 3.024214 3.858070 3.240582 4.659571 3.385985 11 12 13 14 15 11 C 0.000000 12 C 2.398574 0.000000 13 C 1.388352 1.400898 0.000000 14 H 1.094418 3.387417 2.151713 0.000000 15 H 3.813220 2.151709 3.387420 4.885970 0.000000 16 C 1.502684 2.908050 2.509233 2.220604 3.530799 17 H 2.119304 3.484894 2.994783 2.604262 4.225949 18 H 2.152836 3.834834 3.386624 2.501088 4.188617 19 C 2.543562 2.509249 2.908076 3.530781 2.220598 20 H 3.268487 2.994888 3.485062 4.226063 2.604172 21 H 3.308107 3.386602 3.834773 4.188468 2.501140 22 H 3.385987 1.092404 2.164679 4.283466 2.483371 23 H 2.157962 2.164680 1.092405 2.483382 4.283461 16 17 18 19 20 16 C 0.000000 17 H 1.112082 0.000000 18 H 1.107898 1.777839 0.000000 19 C 1.542254 2.175598 2.188745 0.000000 20 H 2.175601 2.267140 2.897991 1.112082 0.000000 21 H 2.188739 2.898080 2.310353 1.107899 1.777840 22 H 3.998204 4.519195 4.922395 3.484380 3.843478 23 H 3.484368 3.843389 4.297659 3.998235 4.519398 21 22 23 21 H 0.000000 22 H 4.297650 0.000000 23 H 4.922325 2.493036 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 0.304071 -0.698006 -1.061528 2 6 0 0.304016 0.698004 -1.061493 3 8 0 2.118340 0.000043 0.258506 4 1 0 -0.128068 1.344180 -1.817904 5 1 0 -0.127888 -1.344203 -1.817997 6 6 0 1.459051 1.151381 -0.244917 7 6 0 1.459108 -1.151322 -0.244908 8 8 0 1.896042 2.249116 0.047653 9 8 0 1.896134 -2.249036 0.047686 10 6 0 -1.288064 -1.365470 0.314325 11 6 0 -1.287838 1.365382 0.314731 12 6 0 -0.815976 -0.700698 1.438037 13 6 0 -0.815835 0.700200 1.438238 14 1 0 -1.124743 2.442936 0.214590 15 1 0 -1.125198 -2.443034 0.213905 16 6 0 -2.393146 0.771303 -0.511963 17 1 0 -3.355483 1.133698 -0.088521 18 1 0 -2.343239 1.155566 -1.549889 19 6 0 -2.393210 -0.770951 -0.512277 20 1 0 -3.355637 -1.133442 -0.089121 21 1 0 -2.343189 -1.154787 -1.550357 22 1 0 -0.287010 -1.246932 2.222365 23 1 0 -0.286730 1.246104 2.222703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339798 0.8740916 0.6571718 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.7641326963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.317489619 A.U. after 14 cycles Convg = 0.8613D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 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 -0.004846252 -0.005586422 0.000301189 2 6 -0.004838904 0.005584603 0.000303603 3 8 -0.009168233 0.000000581 0.001241068 4 1 0.003959225 -0.002958856 0.002066154 5 1 0.003957522 0.002961858 0.002066508 6 6 0.010480745 0.012971364 0.003356514 7 6 0.010479738 -0.012971593 0.003357570 8 8 -0.007941936 0.003414957 -0.006160515 9 8 -0.007941209 -0.003415481 -0.006161050 10 6 0.016137922 -0.006441492 -0.006197531 11 6 0.016139549 0.006438429 -0.006196030 12 6 -0.001314406 0.001536924 0.012247814 13 6 -0.001314974 -0.001538630 0.012244057 14 1 -0.001378543 -0.005091273 0.002424388 15 1 -0.001377788 0.005091216 0.002425718 16 6 -0.014761682 0.013013871 -0.008473279 17 1 0.007002688 -0.002014837 -0.003143626 18 1 -0.001482586 -0.001336960 0.008017238 19 6 -0.014757625 -0.013008359 -0.008483581 20 1 0.007003630 0.002016112 -0.003142146 21 1 -0.001483349 0.001332372 0.008018063 22 1 -0.001275760 0.002859094 -0.005055841 23 1 -0.001277774 -0.002857478 -0.005056285 ------------------------------------------------------------------- Cartesian Forces: Max 0.016139549 RMS 0.006982406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016127348 RMS 0.004190567 Search for a saddle point. Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01947 0.00139 0.00281 0.00772 0.00808 Eigenvalues --- 0.01056 0.01208 0.01399 0.01537 0.01830 Eigenvalues --- 0.01923 0.02176 0.02506 0.02829 0.03042 Eigenvalues --- 0.03142 0.03623 0.04501 0.04896 0.05411 Eigenvalues --- 0.06056 0.06914 0.07849 0.08338 0.08386 Eigenvalues --- 0.08905 0.09660 0.09836 0.11115 0.11974 Eigenvalues --- 0.12252 0.12699 0.12712 0.13347 0.18021 Eigenvalues --- 0.19350 0.19406 0.20532 0.20704 0.22188 Eigenvalues --- 0.26584 0.26826 0.27002 0.27523 0.27651 Eigenvalues --- 0.28141 0.28703 0.29505 0.30572 0.30841 Eigenvalues --- 0.31661 0.31665 0.32409 0.33030 0.33100 Eigenvalues --- 0.34638 0.35154 0.36328 0.42067 0.44736 Eigenvalues --- 0.46600 0.82695 0.839431000.000001000.00000 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 0.38747 0.38743 0.24840 0.24837 0.17704 R14 D2 D3 D20 D30 1 0.17699 -0.17005 0.16999 0.16082 -0.16081 RFO step: Lambda0=2.847508536D-03 Lambda=-8.78605969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.02469192 RMS(Int)= 0.00073702 Iteration 2 RMS(Cart)= 0.00073401 RMS(Int)= 0.00013248 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00013248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 0.00089 0.00000 -0.01708 -0.01682 2.62125 R2 2.04964 -0.00614 0.00000 -0.00891 -0.00896 2.04068 R3 2.80704 -0.00228 0.00000 -0.00483 -0.00476 2.80227 R4 4.17171 -0.00513 0.00000 0.07612 0.07601 4.24772 R5 5.17603 0.00139 0.00000 0.06378 0.06378 5.23981 R6 4.89678 -0.00225 0.00000 0.05556 0.05558 4.95237 R7 5.20355 -0.00189 0.00000 0.05366 0.05362 5.25717 R8 5.15988 0.00036 0.00000 0.03099 0.03115 5.19103 R9 2.04963 -0.00613 0.00000 -0.00890 -0.00896 2.04067 R10 2.80703 -0.00228 0.00000 -0.00483 -0.00476 2.80226 R11 4.17171 -0.00512 0.00000 0.07612 0.07602 4.24773 R12 5.17617 0.00139 0.00000 0.06375 0.06375 5.23992 R13 4.89674 -0.00225 0.00000 0.05556 0.05558 4.95232 R14 5.20345 -0.00188 0.00000 0.05369 0.05366 5.25711 R15 5.15997 0.00036 0.00000 0.03102 0.03118 5.19115 R16 2.68160 0.01000 0.00000 0.01402 0.01385 2.69544 R17 2.68158 0.01000 0.00000 0.01402 0.01385 2.69543 R18 4.58766 0.00266 0.00000 0.05753 0.05772 4.64538 R19 5.05806 0.00197 0.00000 0.04208 0.04192 5.09998 R20 4.58751 0.00266 0.00000 0.05755 0.05775 4.64525 R21 5.05840 0.00196 0.00000 0.04199 0.04183 5.10023 R22 2.30018 -0.00126 0.00000 -0.00342 -0.00342 2.29676 R23 2.30018 -0.00125 0.00000 -0.00342 -0.00342 2.29676 R24 2.62360 0.00495 0.00000 -0.00759 -0.00758 2.61602 R25 2.06815 -0.00423 0.00000 -0.00921 -0.00922 2.05893 R26 2.83967 0.00999 0.00000 0.01554 0.01549 2.85516 R27 2.62360 0.00494 0.00000 -0.00760 -0.00759 2.61602 R28 2.06815 -0.00423 0.00000 -0.00921 -0.00922 2.05893 R29 2.83966 0.00999 0.00000 0.01554 0.01549 2.85515 R30 2.64731 -0.00269 0.00000 0.00779 0.00782 2.65513 R31 2.06435 -0.00568 0.00000 -0.00917 -0.00917 2.05518 R32 2.06435 -0.00568 0.00000 -0.00917 -0.00917 2.05518 R33 2.10153 -0.00791 0.00000 -0.01558 -0.01558 2.08595 R34 2.09362 -0.00812 0.00000 -0.01576 -0.01578 2.07784 R35 2.91444 0.01276 0.00000 0.02582 0.02575 2.94018 R36 2.10153 -0.00791 0.00000 -0.01558 -0.01558 2.08595 R37 2.09363 -0.00812 0.00000 -0.01576 -0.01578 2.07784 A1 2.20904 -0.00239 0.00000 0.00688 0.00647 2.21551 A2 1.88094 0.00492 0.00000 0.00950 0.00927 1.89021 A3 2.10748 -0.00189 0.00000 0.00358 0.00300 2.11047 A4 2.20901 -0.00239 0.00000 0.00689 0.00648 2.21549 A5 1.88095 0.00492 0.00000 0.00950 0.00927 1.89022 A6 2.10751 -0.00189 0.00000 0.00357 0.00299 2.11049 A7 1.89296 0.00610 0.00000 0.00510 0.00458 1.89753 A8 1.88457 -0.00802 0.00000 -0.01305 -0.01320 1.87137 A9 2.32754 -0.00812 0.00000 -0.01628 -0.01623 2.31131 A10 2.07105 0.01613 0.00000 0.02926 0.02930 2.10035 A11 1.88458 -0.00802 0.00000 -0.01305 -0.01320 1.87137 A12 2.32754 -0.00812 0.00000 -0.01628 -0.01623 2.31131 A13 2.07105 0.01613 0.00000 0.02925 0.02930 2.10035 A14 2.08876 -0.00127 0.00000 -0.00353 -0.00359 2.08517 A15 2.10118 -0.00051 0.00000 0.00414 0.00412 2.10531 A16 2.03590 0.00090 0.00000 0.00382 0.00379 2.03969 A17 2.08876 -0.00127 0.00000 -0.00353 -0.00359 2.08518 A18 2.10117 -0.00051 0.00000 0.00414 0.00413 2.10529 A19 2.03592 0.00090 0.00000 0.00382 0.00379 2.03971 A20 2.07028 0.00173 0.00000 0.00406 0.00401 2.07429 A21 2.10175 -0.00114 0.00000 -0.00396 -0.00413 2.09762 A22 2.09425 -0.00086 0.00000 -0.00514 -0.00530 2.08895 A23 2.07027 0.00173 0.00000 0.00406 0.00401 2.07429 A24 2.10175 -0.00114 0.00000 -0.00396 -0.00413 2.09763 A25 2.09425 -0.00086 0.00000 -0.00514 -0.00530 2.08895 A26 1.87361 0.00024 0.00000 -0.00215 -0.00214 1.87147 A27 1.92319 0.00021 0.00000 0.00122 0.00115 1.92433 A28 1.97739 -0.00204 0.00000 -0.00362 -0.00362 1.97377 A29 1.85738 -0.00087 0.00000 0.00173 0.00178 1.85915 A30 1.90277 0.00066 0.00000 -0.00155 -0.00153 1.90124 A31 1.92479 0.00182 0.00000 0.00447 0.00445 1.92924 A32 1.97740 -0.00205 0.00000 -0.00363 -0.00363 1.97378 A33 1.87361 0.00024 0.00000 -0.00215 -0.00213 1.87148 A34 1.92319 0.00021 0.00000 0.00122 0.00114 1.92433 A35 1.90278 0.00066 0.00000 -0.00155 -0.00153 1.90124 A36 1.92479 0.00182 0.00000 0.00447 0.00445 1.92924 A37 1.85738 -0.00087 0.00000 0.00173 0.00177 1.85915 D1 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D2 -2.70504 -0.00136 0.00000 -0.04888 -0.04896 -2.75401 D3 2.70518 0.00136 0.00000 0.04885 0.04893 2.75412 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 0.02254 0.00129 0.00000 0.02858 0.02859 0.05113 D6 -3.12652 -0.00052 0.00000 0.01662 0.01671 -3.10981 D7 2.75797 0.00227 0.00000 0.07491 0.07494 2.83291 D8 -0.39109 0.00045 0.00000 0.06296 0.06305 -0.32803 D9 -0.02263 -0.00129 0.00000 -0.02855 -0.02857 -0.05120 D10 3.12644 0.00052 0.00000 -0.01661 -0.01669 3.10975 D11 -2.75807 -0.00227 0.00000 -0.07489 -0.07492 -2.83299 D12 0.39100 -0.00045 0.00000 -0.06294 -0.06304 0.32796 D13 0.03681 0.00221 0.00000 0.04657 0.04663 0.08344 D14 -3.11098 0.00060 0.00000 0.03648 0.03627 -3.07471 D15 -0.03678 -0.00221 0.00000 -0.04658 -0.04664 -0.08342 D16 3.11100 -0.00060 0.00000 -0.03648 -0.03627 3.07473 D17 2.94140 0.00030 0.00000 -0.00678 -0.00675 2.93465 D18 -0.00368 0.00192 0.00000 0.02279 0.02280 0.01912 D19 -0.56934 -0.00223 0.00000 0.00770 0.00770 -0.56163 D20 2.76877 -0.00061 0.00000 0.03726 0.03725 2.80602 D21 0.54117 0.00100 0.00000 -0.00949 -0.00944 0.53173 D22 -1.56050 0.00127 0.00000 -0.00385 -0.00387 -1.56437 D23 2.70693 0.00206 0.00000 -0.00534 -0.00538 2.70154 D24 -2.95879 -0.00189 0.00000 0.00305 0.00313 -2.95565 D25 1.22273 -0.00162 0.00000 0.00869 0.00870 1.23143 D26 -0.79303 -0.00083 0.00000 0.00720 0.00719 -0.78584 D27 -2.94137 -0.00030 0.00000 0.00678 0.00675 -2.93462 D28 0.00371 -0.00192 0.00000 -0.02279 -0.02280 -0.01909 D29 0.56935 0.00223 0.00000 -0.00770 -0.00770 0.56165 D30 -2.76875 0.00061 0.00000 -0.03726 -0.03725 -2.80600 D31 1.56029 -0.00127 0.00000 0.00387 0.00389 1.56418 D32 -2.70714 -0.00206 0.00000 0.00536 0.00540 -2.70173 D33 -0.54137 -0.00100 0.00000 0.00951 0.00946 -0.53192 D34 -1.22295 0.00162 0.00000 -0.00867 -0.00868 -1.23163 D35 0.79282 0.00083 0.00000 -0.00718 -0.00717 0.78565 D36 2.95858 0.00189 0.00000 -0.00303 -0.00311 2.95546 D37 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D38 -2.94591 0.00165 0.00000 0.02930 0.02926 -2.91665 D39 2.94599 -0.00165 0.00000 -0.02931 -0.02928 2.91671 D40 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D41 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00012 D42 2.08517 -0.00055 0.00000 -0.00612 -0.00605 2.07912 D43 -2.16475 -0.00018 0.00000 -0.00238 -0.00226 -2.16701 D44 -2.08489 0.00055 0.00000 0.00609 0.00602 -2.07887 D45 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D46 2.03341 0.00037 0.00000 0.00372 0.00378 2.03719 D47 2.16502 0.00018 0.00000 0.00236 0.00224 2.16726 D48 -2.03313 -0.00037 0.00000 -0.00374 -0.00380 -2.03693 D49 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.016127 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.121142 0.001800 NO RMS Displacement 0.024682 0.001200 NO Predicted change in Energy=-2.600867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317170 -0.693528 -1.086990 2 6 0 0.317140 0.693578 -1.086916 3 8 0 2.043942 -0.000008 0.335418 4 1 0 -0.115799 1.342566 -1.833585 5 1 0 -0.115685 -1.342471 -1.833750 6 6 0 1.431192 1.159211 -0.226074 7 6 0 1.431215 -1.159195 -0.226150 8 8 0 1.841865 2.267992 0.055235 9 8 0 1.841896 -2.267989 0.055099 10 6 0 -1.299474 -1.370488 0.320412 11 6 0 -1.299257 1.370404 0.320837 12 6 0 -0.828674 -0.702768 1.437950 13 6 0 -0.828543 0.702268 1.438162 14 1 0 -1.127927 2.442144 0.225382 15 1 0 -1.128356 -2.442236 0.224664 16 6 0 -2.405311 0.778119 -0.520951 17 1 0 -3.361998 1.136226 -0.102662 18 1 0 -2.349564 1.164070 -1.549025 19 6 0 -2.405377 -0.777759 -0.521270 20 1 0 -3.362147 -1.135961 -0.103255 21 1 0 -2.349529 -1.163291 -1.549497 22 1 0 -0.276985 -1.241577 2.204825 23 1 0 -0.276732 1.240744 2.205183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387106 0.000000 3 O 2.342212 2.342209 0.000000 4 H 2.211458 1.079878 3.342389 0.000000 5 H 1.079880 2.211469 3.342378 2.685037 0.000000 6 C 2.326986 1.482894 1.426368 2.238502 3.351994 7 C 1.482899 2.326983 1.426362 3.352001 2.238497 8 O 3.521360 2.471452 2.294158 2.873413 4.520587 9 O 2.471453 3.521357 2.294153 4.520598 2.873405 10 C 2.247798 2.975632 3.613430 3.660800 2.458161 11 C 2.975674 2.247800 3.613201 2.458228 3.660981 12 C 2.772791 3.104452 3.156164 3.923586 3.409046 13 C 3.104400 2.772848 3.156011 3.409152 3.923586 14 H 3.693652 2.620654 4.004618 2.544174 4.425829 15 H 2.620680 3.693648 4.005025 4.425652 2.544023 16 C 3.146117 2.781943 4.597250 2.698792 3.385665 17 H 4.225302 3.834156 5.541402 3.684627 4.436119 18 H 3.282623 2.747038 4.920274 2.258880 3.369574 19 C 2.781977 3.145932 4.597309 3.385280 2.698924 20 H 3.834169 4.225157 5.541536 4.435754 3.684668 21 H 2.746975 3.282235 4.920235 3.368913 2.258974 22 H 3.389606 3.864372 3.228448 4.797139 4.043054 23 H 3.864264 3.389689 3.228159 4.043256 4.797074 6 7 8 9 10 6 C 0.000000 7 C 2.318406 0.000000 8 O 1.215394 3.463152 0.000000 9 O 3.463154 1.215394 4.535981 0.000000 10 C 3.762255 2.792855 4.814236 3.277820 0.000000 11 C 2.792681 3.762120 3.277629 4.814079 2.740893 12 C 3.367927 2.843352 4.227185 3.390300 1.384338 13 C 2.843392 3.367712 3.390436 4.226882 2.401554 14 H 2.898071 4.441028 2.979755 5.570834 3.817672 15 H 4.441269 2.898419 5.571101 2.980186 1.089538 16 C 3.866644 4.308019 4.537645 5.258267 2.558766 17 H 4.794833 5.315929 5.327853 6.220456 3.273624 18 H 4.005538 4.630534 4.621728 5.649829 3.319860 19 C 4.307929 3.866785 5.258138 4.537874 1.510886 20 H 5.315919 4.794993 6.220430 5.328097 2.118754 21 H 4.630260 4.005657 5.649482 4.622026 2.154554 22 H 3.819806 2.972267 4.628967 3.188181 2.147816 23 H 2.972316 3.819446 3.188411 4.628461 3.378890 11 12 13 14 15 11 C 0.000000 12 C 2.401548 0.000000 13 C 1.384338 1.405037 0.000000 14 H 1.089537 3.383836 2.141875 0.000000 15 H 3.817681 2.141874 3.383840 4.884380 0.000000 16 C 1.510883 2.918237 2.515964 2.226591 3.543620 17 H 2.118748 3.488999 2.996807 2.608469 4.231039 18 H 2.154554 3.836693 3.383792 2.504874 4.200329 19 C 2.558760 2.515980 2.918262 3.543606 2.226585 20 H 3.273719 2.996907 3.489155 4.231143 2.608392 21 H 3.319764 3.383772 3.836640 4.200198 2.504917 22 H 3.378890 1.087554 2.161140 4.267563 2.467277 23 H 2.147820 2.161140 1.087554 2.467287 4.267560 16 17 18 19 20 16 C 0.000000 17 H 1.103837 0.000000 18 H 1.099546 1.765719 0.000000 19 C 1.555878 2.180297 2.197748 0.000000 20 H 2.180299 2.272187 2.899261 1.103836 0.000000 21 H 2.197746 2.899345 2.327361 1.099547 1.765717 22 H 4.004848 4.527224 4.916718 3.489523 3.854428 23 H 3.489510 3.854341 4.289125 4.004876 4.527405 21 22 23 21 H 0.000000 22 H 4.289114 0.000000 23 H 4.916654 2.482321 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 0.329989 -0.693556 -1.095591 2 6 0 0.329941 0.693550 -1.095568 3 8 0 2.068564 0.000040 0.312331 4 1 0 -0.109224 1.342505 -1.838621 5 1 0 -0.109074 -1.342532 -1.838688 6 6 0 1.451132 1.159230 -0.244071 7 6 0 1.451187 -1.159176 -0.244061 8 8 0 1.864124 2.268027 0.033760 9 8 0 1.864216 -2.267954 0.033791 10 6 0 -1.274842 -1.370486 0.325281 11 6 0 -1.274660 1.370407 0.325603 12 6 0 -0.794741 -0.702718 1.438826 13 6 0 -0.794627 0.702319 1.438984 14 1 0 -1.104146 2.442145 0.228682 15 1 0 -1.104515 -2.442235 0.228147 16 6 0 -2.387693 0.778076 -0.506903 17 1 0 -3.340860 1.136185 -0.080657 18 1 0 -2.340533 1.163989 -1.535421 19 6 0 -2.387739 -0.777803 -0.507163 20 1 0 -3.340983 -1.136001 -0.081164 21 1 0 -2.340470 -1.163372 -1.535806 22 1 0 -0.236662 -1.241491 2.201090 23 1 0 -0.236441 1.240831 2.201353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165661 0.8859631 0.6625564 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9775253364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320066097 A.U. after 14 cycles Convg = 0.6474D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 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 -0.002219117 -0.003067674 0.000327972 2 6 -0.002215080 0.003066958 0.000328913 3 8 -0.004459524 0.000000289 0.001444226 4 1 0.002032568 -0.001141028 0.000364915 5 1 0.002031224 0.001142562 0.000365004 6 6 0.004674684 0.006188460 0.001695687 7 6 0.004673772 -0.006189165 0.001695964 8 8 -0.003084061 0.001766093 -0.003340481 9 8 -0.003083653 -0.001766173 -0.003340930 10 6 0.008607451 -0.002371940 -0.003920350 11 6 0.008607815 0.002370913 -0.003920462 12 6 -0.001304245 0.000902517 0.006392506 13 6 -0.001304252 -0.000903383 0.006390383 14 1 -0.000873390 -0.002034906 0.001225990 15 1 -0.000872892 0.002035041 0.001226208 16 6 -0.007222483 0.005936562 -0.003307301 17 1 0.002864006 -0.000897576 -0.001198426 18 1 -0.000797697 -0.000399600 0.003226594 19 6 -0.007219567 -0.005934445 -0.003312281 20 1 0.002864504 0.000898197 -0.001197485 21 1 -0.000798130 0.000397722 0.003226829 22 1 -0.000450493 0.001214533 -0.002186737 23 1 -0.000451440 -0.001213955 -0.002186736 ------------------------------------------------------------------- Cartesian Forces: Max 0.008607815 RMS 0.003358303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007403091 RMS 0.001945181 Search for a saddle point. Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01710 0.00139 0.00281 0.00772 0.00789 Eigenvalues --- 0.01078 0.01199 0.01399 0.01536 0.01829 Eigenvalues --- 0.01922 0.02191 0.02506 0.02781 0.03041 Eigenvalues --- 0.03148 0.03622 0.04500 0.04894 0.05419 Eigenvalues --- 0.06049 0.06915 0.07844 0.08308 0.08384 Eigenvalues --- 0.08893 0.09647 0.09832 0.11110 0.11969 Eigenvalues --- 0.12248 0.12691 0.12692 0.13342 0.18012 Eigenvalues --- 0.19345 0.19404 0.20531 0.20697 0.22171 Eigenvalues --- 0.26573 0.26812 0.26989 0.27517 0.27646 Eigenvalues --- 0.28138 0.28700 0.29491 0.30564 0.30851 Eigenvalues --- 0.31662 0.31667 0.32405 0.33024 0.33099 Eigenvalues --- 0.34646 0.35147 0.36236 0.42060 0.44700 Eigenvalues --- 0.46590 0.82694 0.839481000.000001000.00000 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 0.38858 0.38854 0.25308 0.25306 0.17474 R14 D2 D3 D20 D30 1 0.17470 -0.16706 0.16701 0.15632 -0.15632 RFO step: Lambda0=1.104371760D-03 Lambda=-2.81489857D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.01951807 RMS(Int)= 0.00058675 Iteration 2 RMS(Cart)= 0.00061418 RMS(Int)= 0.00008485 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00008485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62125 0.00108 0.00000 -0.01122 -0.01107 2.61018 R2 2.04068 -0.00246 0.00000 -0.00372 -0.00374 2.03693 R3 2.80227 -0.00075 0.00000 -0.00243 -0.00239 2.79989 R4 4.24772 -0.00264 0.00000 0.07156 0.07147 4.31919 R5 5.23981 0.00097 0.00000 0.06338 0.06341 5.30322 R6 4.95237 -0.00109 0.00000 0.05947 0.05949 5.01185 R7 5.25717 -0.00081 0.00000 0.06086 0.06084 5.31801 R8 5.19103 0.00038 0.00000 0.04798 0.04807 5.23910 R9 2.04067 -0.00246 0.00000 -0.00372 -0.00374 2.03693 R10 2.80226 -0.00075 0.00000 -0.00242 -0.00238 2.79988 R11 4.24773 -0.00264 0.00000 0.07156 0.07147 4.31920 R12 5.23992 0.00096 0.00000 0.06333 0.06336 5.30328 R13 4.95232 -0.00109 0.00000 0.05949 0.05951 5.01183 R14 5.25711 -0.00081 0.00000 0.06091 0.06088 5.31799 R15 5.19115 0.00038 0.00000 0.04799 0.04808 5.23923 R16 2.69544 0.00509 0.00000 0.01168 0.01158 2.70702 R17 2.69543 0.00509 0.00000 0.01169 0.01158 2.70701 R18 4.64538 0.00138 0.00000 0.06404 0.06412 4.70950 R19 5.09998 0.00121 0.00000 0.06094 0.06086 5.16084 R20 4.64525 0.00138 0.00000 0.06408 0.06417 4.70942 R21 5.10023 0.00121 0.00000 0.06080 0.06072 5.16095 R22 2.29676 -0.00021 0.00000 -0.00143 -0.00143 2.29533 R23 2.29676 -0.00021 0.00000 -0.00143 -0.00143 2.29533 R24 2.61602 0.00259 0.00000 -0.00587 -0.00587 2.61015 R25 2.05893 -0.00167 0.00000 -0.00449 -0.00450 2.05443 R26 2.85516 0.00467 0.00000 0.01031 0.01028 2.86544 R27 2.61602 0.00259 0.00000 -0.00587 -0.00587 2.61015 R28 2.05893 -0.00167 0.00000 -0.00449 -0.00450 2.05443 R29 2.85515 0.00467 0.00000 0.01031 0.01028 2.86543 R30 2.65513 -0.00137 0.00000 0.00786 0.00788 2.66301 R31 2.05518 -0.00237 0.00000 -0.00444 -0.00444 2.05074 R32 2.05518 -0.00237 0.00000 -0.00444 -0.00444 2.05074 R33 2.08595 -0.00322 0.00000 -0.00722 -0.00722 2.07873 R34 2.07784 -0.00327 0.00000 -0.00681 -0.00682 2.07102 R35 2.94018 0.00595 0.00000 0.01741 0.01737 2.95756 R36 2.08595 -0.00322 0.00000 -0.00722 -0.00722 2.07873 R37 2.07784 -0.00327 0.00000 -0.00681 -0.00682 2.07102 A1 2.21551 -0.00121 0.00000 0.00392 0.00377 2.21928 A2 1.89021 0.00226 0.00000 0.00634 0.00612 1.89633 A3 2.11047 -0.00087 0.00000 0.00210 0.00187 2.11235 A4 2.21549 -0.00121 0.00000 0.00392 0.00378 2.21927 A5 1.89022 0.00225 0.00000 0.00633 0.00612 1.89634 A6 2.11049 -0.00087 0.00000 0.00210 0.00186 2.11236 A7 1.89753 0.00276 0.00000 0.00125 0.00071 1.89824 A8 1.87137 -0.00370 0.00000 -0.00937 -0.00959 1.86177 A9 2.31131 -0.00371 0.00000 -0.00926 -0.00915 2.30217 A10 2.10035 0.00740 0.00000 0.01862 0.01873 2.11908 A11 1.87137 -0.00370 0.00000 -0.00937 -0.00959 1.86178 A12 2.31131 -0.00371 0.00000 -0.00926 -0.00914 2.30216 A13 2.10035 0.00740 0.00000 0.01862 0.01873 2.11908 A14 2.08517 -0.00053 0.00000 -0.00116 -0.00116 2.08401 A15 2.10531 -0.00036 0.00000 0.00086 0.00088 2.10618 A16 2.03969 0.00038 0.00000 0.00098 0.00097 2.04066 A17 2.08518 -0.00053 0.00000 -0.00116 -0.00116 2.08402 A18 2.10529 -0.00036 0.00000 0.00086 0.00088 2.10617 A19 2.03971 0.00038 0.00000 0.00097 0.00096 2.04067 A20 2.07429 0.00077 0.00000 0.00250 0.00248 2.07677 A21 2.09762 -0.00051 0.00000 -0.00214 -0.00223 2.09539 A22 2.08895 -0.00042 0.00000 -0.00474 -0.00483 2.08412 A23 2.07429 0.00077 0.00000 0.00250 0.00248 2.07677 A24 2.09763 -0.00051 0.00000 -0.00214 -0.00223 2.09539 A25 2.08895 -0.00042 0.00000 -0.00474 -0.00483 2.08412 A26 1.87147 0.00013 0.00000 -0.00268 -0.00267 1.86880 A27 1.92433 0.00006 0.00000 0.00158 0.00154 1.92587 A28 1.97377 -0.00094 0.00000 -0.00225 -0.00225 1.97152 A29 1.85915 -0.00034 0.00000 0.00165 0.00168 1.86083 A30 1.90124 0.00029 0.00000 -0.00176 -0.00176 1.89948 A31 1.92924 0.00082 0.00000 0.00344 0.00344 1.93268 A32 1.97378 -0.00094 0.00000 -0.00226 -0.00226 1.97152 A33 1.87148 0.00013 0.00000 -0.00268 -0.00267 1.86880 A34 1.92433 0.00006 0.00000 0.00158 0.00154 1.92586 A35 1.90124 0.00029 0.00000 -0.00176 -0.00176 1.89948 A36 1.92924 0.00082 0.00000 0.00345 0.00344 1.93268 A37 1.85915 -0.00034 0.00000 0.00165 0.00168 1.86083 D1 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D2 -2.75401 -0.00043 0.00000 -0.03470 -0.03474 -2.78875 D3 2.75412 0.00043 0.00000 0.03464 0.03468 2.78879 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.05113 0.00077 0.00000 0.03010 0.03010 0.08124 D6 -3.10981 0.00010 0.00000 0.02976 0.02977 -3.08005 D7 2.83291 0.00102 0.00000 0.06269 0.06271 2.89562 D8 -0.32803 0.00035 0.00000 0.06235 0.06237 -0.26566 D9 -0.05120 -0.00077 0.00000 -0.03006 -0.03006 -0.08126 D10 3.10975 -0.00010 0.00000 -0.02973 -0.02973 3.08002 D11 -2.83299 -0.00102 0.00000 -0.06265 -0.06267 -2.89566 D12 0.32796 -0.00035 0.00000 -0.06231 -0.06234 0.26562 D13 0.08344 0.00135 0.00000 0.04901 0.04899 0.13243 D14 -3.07471 0.00065 0.00000 0.04841 0.04837 -3.02634 D15 -0.08342 -0.00135 0.00000 -0.04903 -0.04900 -0.13242 D16 3.07473 -0.00065 0.00000 -0.04841 -0.04838 3.02635 D17 2.93465 0.00024 0.00000 -0.00089 -0.00090 2.93375 D18 0.01912 0.00112 0.00000 0.02156 0.02156 0.04068 D19 -0.56163 -0.00133 0.00000 0.00150 0.00150 -0.56014 D20 2.80602 -0.00045 0.00000 0.02394 0.02395 2.82997 D21 0.53173 0.00076 0.00000 -0.00275 -0.00274 0.52900 D22 -1.56437 0.00089 0.00000 0.00261 0.00259 -1.56178 D23 2.70154 0.00119 0.00000 0.00133 0.00130 2.70284 D24 -2.95565 -0.00095 0.00000 -0.00085 -0.00082 -2.95647 D25 1.23143 -0.00082 0.00000 0.00452 0.00451 1.23594 D26 -0.78584 -0.00052 0.00000 0.00323 0.00322 -0.78262 D27 -2.93462 -0.00024 0.00000 0.00088 0.00089 -2.93373 D28 -0.01909 -0.00112 0.00000 -0.02157 -0.02157 -0.04066 D29 0.56165 0.00133 0.00000 -0.00150 -0.00150 0.56015 D30 -2.80600 0.00045 0.00000 -0.02395 -0.02396 -2.82996 D31 1.56418 -0.00089 0.00000 -0.00256 -0.00254 1.56164 D32 -2.70173 -0.00118 0.00000 -0.00127 -0.00124 -2.70298 D33 -0.53192 -0.00076 0.00000 0.00280 0.00279 -0.52912 D34 -1.23163 0.00082 0.00000 -0.00445 -0.00445 -1.23608 D35 0.78565 0.00052 0.00000 -0.00317 -0.00316 0.78249 D36 2.95546 0.00095 0.00000 0.00091 0.00088 2.95634 D37 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D38 -2.91665 0.00089 0.00000 0.02199 0.02196 -2.89469 D39 2.91671 -0.00089 0.00000 -0.02201 -0.02199 2.89472 D40 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D41 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D42 2.07912 -0.00024 0.00000 -0.00603 -0.00599 2.07313 D43 -2.16701 -0.00001 0.00000 -0.00309 -0.00303 -2.17004 D44 -2.07887 0.00024 0.00000 0.00595 0.00592 -2.07295 D45 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D46 2.03719 0.00023 0.00000 0.00289 0.00292 2.04011 D47 2.16726 0.00001 0.00000 0.00302 0.00296 2.17021 D48 -2.03693 -0.00023 0.00000 -0.00297 -0.00300 -2.03992 D49 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.007403 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.108170 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-8.567587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339122 -0.690571 -1.112002 2 6 0 0.339128 0.690677 -1.111887 3 8 0 1.989666 -0.000077 0.392659 4 1 0 -0.094206 1.341757 -1.853629 5 1 0 -0.094189 -1.341532 -1.853861 6 6 0 1.422459 1.164454 -0.219044 7 6 0 1.422440 -1.164500 -0.219220 8 8 0 1.828309 2.278783 0.043437 9 8 0 1.828263 -2.278878 0.043098 10 6 0 -1.299876 -1.374060 0.326945 11 6 0 -1.299708 1.373997 0.327333 12 6 0 -0.828943 -0.704818 1.439662 13 6 0 -0.828844 0.704388 1.439857 14 1 0 -1.126566 2.443293 0.234944 15 1 0 -1.126892 -2.443359 0.234281 16 6 0 -2.410313 0.782693 -0.518921 17 1 0 -3.362013 1.137733 -0.096718 18 1 0 -2.357295 1.170875 -1.542435 19 6 0 -2.410369 -0.782378 -0.519196 20 1 0 -3.362132 -1.137501 -0.097208 21 1 0 -2.357285 -1.170204 -1.542842 22 1 0 -0.258941 -1.237879 2.193727 23 1 0 -0.258755 1.237160 2.194061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381248 0.000000 3 O 2.337751 2.337750 0.000000 4 H 2.206386 1.077898 3.344974 0.000000 5 H 1.077898 2.206391 3.344968 2.683289 0.000000 6 C 2.326393 1.481634 1.432493 2.236867 3.354521 7 C 1.481636 2.326392 1.432489 3.354524 2.236863 8 O 3.517069 2.464653 2.311102 2.858836 4.516904 9 O 2.464653 3.517068 2.311099 4.516908 2.858828 10 C 2.285616 3.003284 3.565562 3.685675 2.492118 11 C 3.003313 2.285621 3.565435 2.492161 3.685780 12 C 2.806344 3.134039 3.088273 3.946400 3.434030 13 C 3.134013 2.806376 3.088186 3.434091 3.946401 14 H 3.712628 2.652145 3.963058 2.577069 4.444525 15 H 2.652158 3.712623 3.963287 4.444425 2.576982 16 C 3.175161 2.814161 4.561088 2.730998 3.414502 17 H 4.251105 3.863790 5.493138 3.715766 4.462395 18 H 3.304681 2.772483 4.900183 2.290767 3.395706 19 C 2.814169 3.175045 4.561116 3.414275 2.731057 20 H 3.863786 4.251016 5.493218 4.462183 3.715765 21 H 2.772414 3.304428 4.900137 3.395300 2.290783 22 H 3.403685 3.873513 3.135640 4.802370 4.052266 23 H 3.873455 3.403733 3.135474 4.052383 4.802333 6 7 8 9 10 6 C 0.000000 7 C 2.328954 0.000000 8 O 1.214636 3.477056 0.000000 9 O 3.477057 1.214636 4.557661 0.000000 10 C 3.762082 2.784459 4.817591 3.268717 0.000000 11 C 2.784354 3.762017 3.268597 4.817518 2.748057 12 C 3.363672 2.834064 4.232293 3.389512 1.381232 13 C 2.834075 3.363563 3.389568 4.232142 2.404244 14 H 2.887744 4.440705 2.965641 5.573752 3.822392 15 H 4.440834 2.887946 5.573891 2.965897 1.087157 16 C 3.863394 4.309452 4.529951 5.258765 2.569075 17 H 4.786110 5.310957 5.316115 6.215443 3.277347 18 H 4.004741 4.635868 4.611045 5.650982 3.330077 19 C 4.309387 3.863473 5.258674 4.530086 1.516323 20 H 5.310946 4.786203 6.215421 5.316260 2.118671 21 H 4.635680 4.004787 5.650751 4.611201 2.157724 22 H 3.797338 2.941894 4.620311 3.172587 2.141720 23 H 2.941911 3.797145 3.172696 4.620044 3.374688 11 12 13 14 15 11 C 0.000000 12 C 2.404239 0.000000 13 C 1.381231 1.409206 0.000000 14 H 1.087156 3.383862 2.136409 0.000000 15 H 3.822398 2.136408 3.383866 4.886651 0.000000 16 C 1.516322 2.923948 2.518728 2.230227 3.552730 17 H 2.118665 3.488825 2.994294 2.609925 4.234329 18 H 2.157727 3.840181 3.383466 2.508550 4.211092 19 C 2.569072 2.518739 2.923967 3.552721 2.230223 20 H 3.277415 2.994366 3.488935 4.234402 2.609875 21 H 3.330012 3.383451 3.840145 4.211003 2.508577 22 H 3.374687 1.085205 2.159979 4.259182 2.458851 23 H 2.141723 2.159979 1.085205 2.458859 4.259180 16 17 18 19 20 16 C 0.000000 17 H 1.100018 0.000000 18 H 1.095937 1.760867 0.000000 19 C 1.565071 2.184248 2.205682 0.000000 20 H 2.184250 2.275234 2.902926 1.100018 0.000000 21 H 2.205682 2.902985 2.341078 1.095937 1.760865 22 H 4.008687 4.529760 4.915699 3.492288 3.858530 23 H 3.492279 3.858466 4.285985 4.008707 4.529886 21 22 23 21 H 0.000000 22 H 4.285974 0.000000 23 H 4.915655 2.475039 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 0.357102 -0.690630 -1.122433 2 6 0 0.357064 0.690618 -1.122429 3 8 0 2.019987 0.000037 0.368497 4 1 0 -0.082400 1.341624 -1.860620 5 1 0 -0.082298 -1.341664 -1.860638 6 6 0 1.447712 1.164500 -0.238596 7 6 0 1.447767 -1.164454 -0.238586 8 8 0 1.855679 2.278863 0.020437 9 8 0 1.855778 -2.278797 0.020462 10 6 0 -1.269940 -1.374056 0.330049 11 6 0 -1.269858 1.374000 0.330216 12 6 0 -0.789860 -0.704710 1.438787 13 6 0 -0.789806 0.704495 1.438869 14 1 0 -1.097520 2.443294 0.236316 15 1 0 -1.097693 -2.443357 0.236046 16 6 0 -2.387392 0.782594 -0.506795 17 1 0 -3.335586 1.137637 -0.076779 18 1 0 -2.342837 1.170695 -1.530743 19 6 0 -2.387399 -0.782478 -0.506944 20 1 0 -3.335635 -1.137597 -0.077085 21 1 0 -2.342754 -1.170383 -1.530962 22 1 0 -0.213636 -1.237693 2.188164 23 1 0 -0.213528 1.237346 2.188298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040384 0.8899228 0.6645615 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.2939248464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320889144 A.U. after 14 cycles Convg = 0.5227D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 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 -0.000843935 -0.001345047 0.000224008 2 6 -0.000842276 0.001344768 0.000224667 3 8 -0.001013298 0.000000367 0.000705347 4 1 0.000933589 -0.000367846 -0.000194386 5 1 0.000932923 0.000368608 -0.000194625 6 6 0.001306868 0.002064003 0.000540620 7 6 0.001305865 -0.002064618 0.000541279 8 8 -0.000805965 0.000323140 -0.001139295 9 8 -0.000805759 -0.000323144 -0.001139622 10 6 0.003119622 -0.000513671 -0.001836936 11 6 0.003119375 0.000513643 -0.001837660 12 6 -0.000583010 0.000383942 0.002377782 13 6 -0.000582817 -0.000384605 0.002376677 14 1 -0.000411308 -0.000555531 0.000470997 15 1 -0.000411065 0.000555789 0.000470781 16 6 -0.002611763 0.001832528 -0.000818781 17 1 0.000909733 -0.000342719 -0.000387979 18 1 -0.000353823 -0.000136224 0.001053504 19 6 -0.002610437 -0.001832142 -0.000820333 20 1 0.000910036 0.000343047 -0.000387474 21 1 -0.000354253 0.000135529 0.001053364 22 1 -0.000154013 0.000382103 -0.000640989 23 1 -0.000154289 -0.000381921 -0.000640946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119622 RMS 0.001163143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002075208 RMS 0.000601128 Search for a saddle point. Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01563 0.00139 0.00281 0.00741 0.00772 Eigenvalues --- 0.01153 0.01193 0.01399 0.01536 0.01829 Eigenvalues --- 0.01921 0.02198 0.02505 0.02751 0.03040 Eigenvalues --- 0.03150 0.03621 0.04499 0.04894 0.05422 Eigenvalues --- 0.06041 0.06914 0.07840 0.08274 0.08382 Eigenvalues --- 0.08881 0.09638 0.09830 0.11106 0.11963 Eigenvalues --- 0.12245 0.12669 0.12686 0.13337 0.18004 Eigenvalues --- 0.19341 0.19403 0.20530 0.20695 0.22147 Eigenvalues --- 0.26556 0.26790 0.26978 0.27513 0.27642 Eigenvalues --- 0.28125 0.28697 0.29481 0.30561 0.30849 Eigenvalues --- 0.31659 0.31684 0.32398 0.33021 0.33098 Eigenvalues --- 0.34650 0.35139 0.36221 0.42055 0.44681 Eigenvalues --- 0.46587 0.82691 0.839501000.000001000.00000 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 0.38950 0.38946 0.25658 0.25655 0.17394 R14 D2 D3 D19 D29 1 0.17391 -0.16307 0.16303 0.15474 -0.15472 RFO step: Lambda0=2.182174163D-04 Lambda=-4.23255050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01133714 RMS(Int)= 0.00013168 Iteration 2 RMS(Cart)= 0.00014268 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 0.00061 0.00000 -0.00601 -0.00598 2.60420 R2 2.03693 -0.00069 0.00000 -0.00108 -0.00108 2.03585 R3 2.79989 -0.00009 0.00000 -0.00036 -0.00036 2.79953 R4 4.31919 -0.00090 0.00000 0.05221 0.05216 4.37135 R5 5.30322 0.00046 0.00000 0.04351 0.04353 5.34675 R6 5.01185 -0.00036 0.00000 0.04871 0.04873 5.06058 R7 5.31801 -0.00016 0.00000 0.05153 0.05151 5.36952 R8 5.23910 0.00023 0.00000 0.04759 0.04764 5.28674 R9 2.03693 -0.00069 0.00000 -0.00107 -0.00108 2.03585 R10 2.79988 -0.00009 0.00000 -0.00036 -0.00035 2.79953 R11 4.31920 -0.00090 0.00000 0.05222 0.05217 4.37136 R12 5.30328 0.00046 0.00000 0.04346 0.04348 5.34676 R13 5.01183 -0.00036 0.00000 0.04874 0.04876 5.06059 R14 5.31799 -0.00015 0.00000 0.05155 0.05153 5.36952 R15 5.23923 0.00023 0.00000 0.04749 0.04753 5.28676 R16 2.70702 0.00172 0.00000 0.00701 0.00699 2.71401 R17 2.70701 0.00172 0.00000 0.00701 0.00700 2.71401 R18 4.70950 0.00042 0.00000 0.05376 0.05379 4.76329 R19 5.16084 0.00053 0.00000 0.05969 0.05967 5.22051 R20 4.70942 0.00042 0.00000 0.05382 0.05384 4.76326 R21 5.16095 0.00053 0.00000 0.05958 0.05956 5.22051 R22 2.29533 -0.00022 0.00000 -0.00085 -0.00085 2.29448 R23 2.29533 -0.00022 0.00000 -0.00085 -0.00085 2.29448 R24 2.61015 0.00098 0.00000 -0.00360 -0.00361 2.60654 R25 2.05443 -0.00047 0.00000 -0.00174 -0.00175 2.05267 R26 2.86544 0.00140 0.00000 0.00490 0.00489 2.87032 R27 2.61015 0.00098 0.00000 -0.00360 -0.00361 2.60654 R28 2.05443 -0.00047 0.00000 -0.00174 -0.00175 2.05267 R29 2.86543 0.00140 0.00000 0.00491 0.00489 2.87032 R30 2.66301 -0.00056 0.00000 0.00559 0.00559 2.66860 R31 2.05074 -0.00071 0.00000 -0.00179 -0.00179 2.04895 R32 2.05074 -0.00071 0.00000 -0.00179 -0.00179 2.04895 R33 2.07873 -0.00104 0.00000 -0.00330 -0.00330 2.07544 R34 2.07102 -0.00109 0.00000 -0.00303 -0.00303 2.06799 R35 2.95756 0.00167 0.00000 0.00781 0.00780 2.96535 R36 2.07873 -0.00104 0.00000 -0.00329 -0.00329 2.07544 R37 2.07102 -0.00109 0.00000 -0.00303 -0.00304 2.06799 A1 2.21928 -0.00041 0.00000 0.00095 0.00093 2.22021 A2 1.89633 0.00062 0.00000 0.00292 0.00289 1.89922 A3 2.11235 -0.00023 0.00000 0.00024 0.00020 2.11255 A4 2.21927 -0.00041 0.00000 0.00095 0.00094 2.22021 A5 1.89634 0.00062 0.00000 0.00292 0.00288 1.89922 A6 2.11236 -0.00023 0.00000 0.00023 0.00020 2.11255 A7 1.89824 0.00065 0.00000 -0.00136 -0.00144 1.89680 A8 1.86177 -0.00097 0.00000 -0.00373 -0.00377 1.85800 A9 2.30217 -0.00111 0.00000 -0.00392 -0.00391 2.29826 A10 2.11908 0.00208 0.00000 0.00774 0.00776 2.12684 A11 1.86178 -0.00097 0.00000 -0.00374 -0.00377 1.85800 A12 2.30216 -0.00111 0.00000 -0.00392 -0.00391 2.29826 A13 2.11908 0.00208 0.00000 0.00774 0.00776 2.12684 A14 2.08401 -0.00015 0.00000 -0.00004 -0.00004 2.08397 A15 2.10618 -0.00016 0.00000 -0.00059 -0.00059 2.10560 A16 2.04066 0.00010 0.00000 -0.00043 -0.00044 2.04022 A17 2.08402 -0.00015 0.00000 -0.00004 -0.00005 2.08397 A18 2.10617 -0.00016 0.00000 -0.00058 -0.00057 2.10560 A19 2.04067 0.00010 0.00000 -0.00044 -0.00044 2.04022 A20 2.07677 0.00021 0.00000 0.00128 0.00127 2.07804 A21 2.09539 -0.00012 0.00000 -0.00050 -0.00052 2.09486 A22 2.08412 -0.00014 0.00000 -0.00301 -0.00303 2.08109 A23 2.07677 0.00021 0.00000 0.00128 0.00127 2.07804 A24 2.09539 -0.00012 0.00000 -0.00051 -0.00053 2.09487 A25 2.08412 -0.00014 0.00000 -0.00301 -0.00303 2.08109 A26 1.86880 0.00006 0.00000 -0.00211 -0.00211 1.86669 A27 1.92587 0.00001 0.00000 0.00157 0.00155 1.92742 A28 1.97152 -0.00027 0.00000 -0.00070 -0.00070 1.97081 A29 1.86083 -0.00009 0.00000 0.00049 0.00051 1.86133 A30 1.89948 0.00006 0.00000 -0.00121 -0.00121 1.89827 A31 1.93268 0.00023 0.00000 0.00184 0.00184 1.93452 A32 1.97152 -0.00027 0.00000 -0.00070 -0.00070 1.97082 A33 1.86880 0.00006 0.00000 -0.00212 -0.00212 1.86669 A34 1.92586 0.00001 0.00000 0.00157 0.00155 1.92742 A35 1.89948 0.00006 0.00000 -0.00121 -0.00121 1.89827 A36 1.93268 0.00023 0.00000 0.00184 0.00184 1.93452 A37 1.86083 -0.00009 0.00000 0.00050 0.00051 1.86134 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.78875 0.00008 0.00000 -0.01275 -0.01275 -2.80150 D3 2.78879 -0.00008 0.00000 0.01270 0.01270 2.80150 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.08124 0.00023 0.00000 0.01180 0.01181 0.09305 D6 -3.08005 0.00018 0.00000 0.01724 0.01724 -3.06281 D7 2.89562 0.00009 0.00000 0.02373 0.02374 2.91936 D8 -0.26566 0.00005 0.00000 0.02917 0.02917 -0.23649 D9 -0.08126 -0.00023 0.00000 -0.01177 -0.01178 -0.09304 D10 3.08002 -0.00018 0.00000 -0.01722 -0.01721 3.06281 D11 -2.89566 -0.00009 0.00000 -0.02369 -0.02370 -2.91936 D12 0.26562 -0.00005 0.00000 -0.02914 -0.02914 0.23649 D13 0.13243 0.00041 0.00000 0.01902 0.01900 0.15143 D14 -3.02634 0.00033 0.00000 0.02363 0.02364 -3.00270 D15 -0.13242 -0.00041 0.00000 -0.01903 -0.01901 -0.15143 D16 3.02635 -0.00033 0.00000 -0.02363 -0.02364 3.00270 D17 2.93375 0.00015 0.00000 0.00331 0.00330 2.93705 D18 0.04068 0.00043 0.00000 0.01388 0.01387 0.05455 D19 -0.56014 -0.00053 0.00000 -0.00024 -0.00024 -0.56037 D20 2.82997 -0.00025 0.00000 0.01033 0.01033 2.84031 D21 0.52900 0.00036 0.00000 -0.00031 -0.00031 0.52868 D22 -1.56178 0.00040 0.00000 0.00302 0.00301 -1.55877 D23 2.70284 0.00047 0.00000 0.00280 0.00278 2.70562 D24 -2.95647 -0.00035 0.00000 -0.00370 -0.00369 -2.96016 D25 1.23594 -0.00031 0.00000 -0.00037 -0.00037 1.23558 D26 -0.78262 -0.00024 0.00000 -0.00059 -0.00059 -0.78321 D27 -2.93373 -0.00015 0.00000 -0.00332 -0.00331 -2.93704 D28 -0.04066 -0.00043 0.00000 -0.01389 -0.01389 -0.05454 D29 0.56015 0.00053 0.00000 0.00022 0.00022 0.56038 D30 -2.82996 0.00025 0.00000 -0.01035 -0.01035 -2.84031 D31 1.56164 -0.00040 0.00000 -0.00290 -0.00288 1.55876 D32 -2.70298 -0.00047 0.00000 -0.00268 -0.00266 -2.70564 D33 -0.52912 -0.00036 0.00000 0.00043 0.00043 -0.52869 D34 -1.23608 0.00031 0.00000 0.00049 0.00049 -1.23559 D35 0.78249 0.00024 0.00000 0.00071 0.00071 0.78320 D36 2.95634 0.00035 0.00000 0.00381 0.00380 2.96014 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -2.89469 0.00027 0.00000 0.01013 0.01012 -2.88457 D39 2.89472 -0.00027 0.00000 -0.01016 -0.01015 2.88457 D40 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D41 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00001 D42 2.07313 -0.00005 0.00000 -0.00398 -0.00397 2.06916 D43 -2.17004 0.00001 0.00000 -0.00305 -0.00302 -2.17306 D44 -2.07295 0.00005 0.00000 0.00382 0.00381 -2.06915 D45 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00001 D46 2.04011 0.00006 0.00000 0.00085 0.00086 2.04097 D47 2.17021 -0.00001 0.00000 0.00289 0.00286 2.17308 D48 -2.03992 -0.00006 0.00000 -0.00102 -0.00103 -2.04096 D49 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.047572 0.001800 NO RMS Displacement 0.011331 0.001200 NO Predicted change in Energy=-1.074366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356458 -0.688949 -1.126327 2 6 0 0.356505 0.689132 -1.126161 3 8 0 1.970109 -0.000151 0.417833 4 1 0 -0.073269 1.340714 -1.868702 5 1 0 -0.073360 -1.340325 -1.869023 6 6 0 1.423551 1.166828 -0.216269 7 6 0 1.423474 -1.166937 -0.216553 8 8 0 1.829559 2.282915 0.036234 9 8 0 1.829405 -2.283114 0.035679 10 6 0 -1.303649 -1.376140 0.330654 11 6 0 -1.303544 1.376094 0.331007 12 6 0 -0.833101 -0.706265 1.440779 13 6 0 -0.833045 0.705900 1.440960 14 1 0 -1.132778 2.445064 0.241375 15 1 0 -1.132972 -2.445101 0.240753 16 6 0 -2.417010 0.784728 -0.516086 17 1 0 -3.365631 1.137963 -0.090000 18 1 0 -2.367868 1.174178 -1.537592 19 6 0 -2.417065 -0.784470 -0.516293 20 1 0 -3.365715 -1.137750 -0.090307 21 1 0 -2.367942 -1.173655 -1.537900 22 1 0 -0.254577 -1.235972 2.189334 23 1 0 -0.254475 1.235368 2.189647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378082 0.000000 3 O 2.337251 2.337252 0.000000 4 H 2.203479 1.077326 3.346873 0.000000 5 H 1.077326 2.203480 3.346870 2.681039 0.000000 6 C 2.326113 1.481447 1.436193 2.236345 3.355317 7 C 1.481447 2.326114 1.436191 3.355317 2.236344 8 O 3.514762 2.461949 2.319001 2.852592 4.514308 9 O 2.461949 3.514762 2.318999 4.514307 2.852588 10 C 2.313219 3.023867 3.552244 3.705711 2.520610 11 C 3.023877 2.313227 3.552237 2.520624 3.705728 12 C 2.829379 3.154597 3.066431 3.964862 3.454567 13 C 3.154597 2.829386 3.066426 3.454578 3.964864 14 H 3.729674 2.677950 3.954506 2.606640 4.461537 15 H 2.677943 3.729667 3.954522 4.461521 2.606619 16 C 3.199413 2.841428 4.553575 2.762573 3.440782 17 H 4.273819 3.889650 5.479354 3.747604 4.488417 18 H 3.326009 2.797634 4.901100 2.324339 3.420138 19 C 2.841425 3.199396 4.553575 3.440755 2.762573 20 H 3.889644 4.273806 5.479357 4.488393 3.747596 21 H 2.797622 3.325977 4.901091 3.420089 2.324335 22 H 3.415583 3.882262 3.100757 4.810388 4.063741 23 H 3.882258 3.415590 3.100742 4.063758 4.810385 6 7 8 9 10 6 C 0.000000 7 C 2.333765 0.000000 8 O 1.214187 3.482856 0.000000 9 O 3.482857 1.214187 4.566029 0.000000 10 C 3.768744 2.789337 4.826216 3.275002 0.000000 11 C 2.789328 3.768747 3.274988 4.826219 2.752234 12 C 3.368496 2.837446 4.242370 3.398484 1.379321 13 C 2.837444 3.368493 3.398484 4.242364 2.406062 14 H 2.894502 4.448671 2.973855 5.583234 3.826064 15 H 4.448675 2.894520 5.583239 2.973881 1.086228 16 C 3.871149 4.318337 4.536846 5.267650 2.574080 17 H 4.790933 5.316400 5.321358 6.221572 3.278632 18 H 4.015072 4.647606 4.617859 5.660844 3.335720 19 C 4.318323 3.871158 5.267632 4.536862 1.518910 20 H 5.316391 4.790942 6.221562 5.321372 2.118054 21 H 4.647579 4.015077 5.660812 4.617876 2.159911 22 H 3.791634 2.934095 4.621907 3.174542 2.138899 23 H 2.934093 3.791620 3.174545 4.621888 3.372921 11 12 13 14 15 11 C 0.000000 12 C 2.406061 0.000000 13 C 1.379320 1.412165 0.000000 14 H 1.086228 3.385152 2.133902 0.000000 15 H 3.826065 2.133902 3.385153 4.890165 0.000000 16 C 1.518910 2.925944 2.518966 2.231528 3.557155 17 H 2.118055 3.486857 2.990737 2.608439 4.234680 18 H 2.159912 3.842171 3.383303 2.511040 4.217424 19 C 2.574079 2.518966 2.925946 3.557154 2.231527 20 H 3.278638 2.990742 3.486867 4.234687 2.608431 21 H 3.335713 3.383301 3.842167 4.217414 2.511043 22 H 3.372921 1.084257 2.159989 4.256266 2.455716 23 H 2.138900 2.159989 1.084257 2.455717 4.256266 16 17 18 19 20 16 C 0.000000 17 H 1.098275 0.000000 18 H 1.094331 1.758512 0.000000 19 C 1.569197 2.185692 2.209474 0.000000 20 H 2.185692 2.275712 2.904367 1.098275 0.000000 21 H 2.209474 2.904372 2.347834 1.094331 1.758513 22 H 4.009818 4.528751 4.915771 3.492939 3.858185 23 H 3.492940 3.858182 4.285147 4.009820 4.528763 21 22 23 21 H 0.000000 22 H 4.285146 0.000000 23 H 4.915765 2.471340 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 0.377940 -0.689043 -1.136342 2 6 0 0.377930 0.689038 -1.136346 3 8 0 2.000562 0.000011 0.398273 4 1 0 -0.056205 1.340511 -1.876441 5 1 0 -0.056185 -1.340528 -1.876432 6 6 0 1.450258 1.166890 -0.232766 7 6 0 1.450277 -1.166875 -0.232763 8 8 0 1.857688 2.283025 0.017222 9 8 0 1.857723 -2.283004 0.017229 10 6 0 -1.273591 -1.376123 0.330405 11 6 0 -1.273599 1.376111 0.330419 12 6 0 -0.796589 -0.706092 1.437678 13 6 0 -0.796591 0.706073 1.437685 14 1 0 -1.103405 2.445077 0.239659 15 1 0 -1.103398 -2.445089 0.239639 16 6 0 -2.391974 0.784594 -0.510077 17 1 0 -3.338103 1.137843 -0.078495 18 1 0 -2.348822 1.173922 -1.531901 19 6 0 -2.391965 -0.784603 -0.510091 20 1 0 -3.338093 -1.137870 -0.078522 21 1 0 -2.348800 -1.173912 -1.531920 22 1 0 -0.213676 -1.235683 2.182902 23 1 0 -0.213676 1.235657 2.182911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980027 0.8871356 0.6631450 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0715049294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.320993595 A.U. after 13 cycles Convg = 0.5029D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 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 -0.000179949 -0.000331246 0.000078251 2 6 -0.000179676 0.000331233 0.000078404 3 8 -0.000051184 0.000000370 0.000002980 4 1 0.000207390 -0.000039698 -0.000104680 5 1 0.000207440 0.000039910 -0.000105090 6 6 0.000078557 -0.000078676 -0.000006129 7 6 0.000077892 0.000078440 -0.000005425 8 8 -0.000044585 -0.000142768 0.000015975 9 8 -0.000044405 0.000142668 0.000015864 10 6 0.000209890 0.000022239 -0.000381931 11 6 0.000209746 -0.000022185 -0.000382357 12 6 0.000075138 0.000146166 0.000237096 13 6 0.000075285 -0.000146607 0.000236633 14 1 -0.000042617 -0.000002023 0.000055065 15 1 -0.000042620 0.000002191 0.000055057 16 6 -0.000216065 -0.000013594 0.000082661 17 1 0.000014798 -0.000035439 -0.000027385 18 1 -0.000035491 -0.000017378 0.000040929 19 6 -0.000216334 0.000013470 0.000082744 20 1 0.000014848 0.000035519 -0.000027542 21 1 -0.000035622 0.000017279 0.000040745 22 1 -0.000041169 0.000008341 0.000009014 23 1 -0.000041269 -0.000008214 0.000009120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382357 RMS 0.000129627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236403 RMS 0.000062984 Search for a saddle point. Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01412 0.00139 0.00281 0.00633 0.00772 Eigenvalues --- 0.01147 0.01193 0.01399 0.01536 0.01829 Eigenvalues --- 0.01920 0.02204 0.02505 0.02740 0.03039 Eigenvalues --- 0.03149 0.03621 0.04498 0.04893 0.05416 Eigenvalues --- 0.06036 0.06908 0.07838 0.08258 0.08381 Eigenvalues --- 0.08876 0.09630 0.09829 0.11104 0.11959 Eigenvalues --- 0.12245 0.12657 0.12686 0.13336 0.18001 Eigenvalues --- 0.19339 0.19402 0.20529 0.20694 0.22133 Eigenvalues --- 0.26546 0.26781 0.26977 0.27511 0.27640 Eigenvalues --- 0.28119 0.28695 0.29482 0.30558 0.30849 Eigenvalues --- 0.31658 0.31681 0.32392 0.33021 0.33098 Eigenvalues --- 0.34650 0.35135 0.36218 0.42053 0.44678 Eigenvalues --- 0.46584 0.82690 0.839541000.000001000.00000 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 0.38724 0.38719 0.25450 0.25444 0.16861 R14 D2 D3 D19 D29 1 0.16858 -0.16541 0.16541 0.15743 -0.15741 RFO step: Lambda0=6.920069411D-06 Lambda=-1.05959908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283024 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60420 0.00009 0.00000 -0.00065 -0.00064 2.60355 R2 2.03585 -0.00008 0.00000 -0.00007 -0.00007 2.03578 R3 2.79953 -0.00002 0.00000 0.00005 0.00005 2.79958 R4 4.37135 -0.00016 0.00000 0.01008 0.01008 4.38143 R5 5.34675 0.00001 0.00000 0.00546 0.00546 5.35221 R6 5.06058 -0.00005 0.00000 0.00942 0.00943 5.07000 R7 5.36952 -0.00006 0.00000 0.01097 0.01097 5.38048 R8 5.28674 0.00002 0.00000 0.01023 0.01023 5.29697 R9 2.03585 -0.00008 0.00000 -0.00007 -0.00007 2.03578 R10 2.79953 -0.00002 0.00000 0.00005 0.00005 2.79958 R11 4.37136 -0.00016 0.00000 0.01007 0.01007 4.38144 R12 5.34676 0.00001 0.00000 0.00545 0.00545 5.35222 R13 5.06059 -0.00005 0.00000 0.00942 0.00942 5.07001 R14 5.36952 -0.00006 0.00000 0.01097 0.01097 5.38049 R15 5.28676 0.00002 0.00000 0.01021 0.01021 5.29698 R16 2.71401 -0.00013 0.00000 -0.00001 -0.00001 2.71400 R17 2.71401 -0.00013 0.00000 -0.00001 -0.00001 2.71400 R18 4.76329 0.00007 0.00000 0.01347 0.01347 4.77676 R19 5.22051 0.00021 0.00000 0.01710 0.01709 5.23760 R20 4.76326 0.00007 0.00000 0.01349 0.01349 4.77675 R21 5.22051 0.00021 0.00000 0.01710 0.01710 5.23760 R22 2.29448 -0.00014 0.00000 -0.00009 -0.00009 2.29439 R23 2.29448 -0.00014 0.00000 -0.00009 -0.00009 2.29439 R24 2.60654 0.00024 0.00000 -0.00043 -0.00043 2.60611 R25 2.05267 0.00001 0.00000 -0.00002 -0.00002 2.05266 R26 2.87032 0.00006 0.00000 0.00009 0.00009 2.87042 R27 2.60654 0.00024 0.00000 -0.00043 -0.00043 2.60611 R28 2.05267 0.00001 0.00000 -0.00002 -0.00002 2.05266 R29 2.87032 0.00006 0.00000 0.00009 0.00009 2.87042 R30 2.66860 -0.00009 0.00000 0.00087 0.00087 2.66947 R31 2.04895 -0.00002 0.00000 -0.00005 -0.00005 2.04890 R32 2.04895 -0.00002 0.00000 -0.00005 -0.00005 2.04890 R33 2.07544 -0.00003 0.00000 -0.00002 -0.00002 2.07542 R34 2.06799 -0.00005 0.00000 -0.00003 -0.00003 2.06796 R35 2.96535 -0.00003 0.00000 0.00004 0.00004 2.96539 R36 2.07544 -0.00003 0.00000 -0.00002 -0.00002 2.07542 R37 2.06799 -0.00005 0.00000 -0.00003 -0.00003 2.06796 A1 2.22021 -0.00001 0.00000 0.00052 0.00052 2.22073 A2 1.89922 -0.00006 0.00000 0.00003 0.00003 1.89925 A3 2.11255 0.00008 0.00000 -0.00010 -0.00010 2.11245 A4 2.22021 -0.00001 0.00000 0.00052 0.00052 2.22073 A5 1.89922 -0.00006 0.00000 0.00003 0.00003 1.89925 A6 2.11255 0.00008 0.00000 -0.00010 -0.00010 2.11245 A7 1.89680 -0.00003 0.00000 -0.00026 -0.00026 1.89653 A8 1.85800 0.00008 0.00000 0.00012 0.00012 1.85813 A9 2.29826 0.00000 0.00000 -0.00016 -0.00016 2.29810 A10 2.12684 -0.00008 0.00000 0.00003 0.00003 2.12687 A11 1.85800 0.00008 0.00000 0.00012 0.00012 1.85813 A12 2.29826 0.00000 0.00000 -0.00016 -0.00016 2.29810 A13 2.12684 -0.00008 0.00000 0.00003 0.00003 2.12687 A14 2.08397 -0.00002 0.00000 -0.00010 -0.00010 2.08387 A15 2.10560 -0.00001 0.00000 0.00014 0.00014 2.10574 A16 2.04022 0.00001 0.00000 0.00010 0.00010 2.04032 A17 2.08397 -0.00002 0.00000 -0.00010 -0.00010 2.08387 A18 2.10560 -0.00001 0.00000 0.00014 0.00014 2.10574 A19 2.04022 0.00001 0.00000 0.00009 0.00009 2.04032 A20 2.07804 -0.00002 0.00000 0.00018 0.00018 2.07822 A21 2.09486 0.00002 0.00000 0.00014 0.00014 2.09501 A22 2.08109 0.00001 0.00000 -0.00014 -0.00014 2.08095 A23 2.07804 -0.00002 0.00000 0.00018 0.00018 2.07822 A24 2.09487 0.00002 0.00000 0.00014 0.00014 2.09501 A25 2.08109 0.00001 0.00000 -0.00014 -0.00014 2.08095 A26 1.86669 0.00002 0.00000 -0.00014 -0.00014 1.86655 A27 1.92742 0.00000 0.00000 0.00010 0.00010 1.92752 A28 1.97081 0.00001 0.00000 0.00022 0.00022 1.97104 A29 1.86133 0.00000 0.00000 -0.00012 -0.00012 1.86121 A30 1.89827 -0.00003 0.00000 -0.00008 -0.00008 1.89819 A31 1.93452 0.00000 0.00000 -0.00002 -0.00002 1.93451 A32 1.97082 0.00001 0.00000 0.00022 0.00022 1.97104 A33 1.86669 0.00002 0.00000 -0.00014 -0.00013 1.86655 A34 1.92742 0.00000 0.00000 0.00010 0.00010 1.92752 A35 1.89827 -0.00003 0.00000 -0.00008 -0.00008 1.89819 A36 1.93452 0.00000 0.00000 -0.00002 -0.00002 1.93451 A37 1.86134 0.00000 0.00000 -0.00012 -0.00012 1.86121 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.80150 -0.00003 0.00000 -0.00139 -0.00139 -2.80289 D3 2.80150 0.00003 0.00000 0.00140 0.00140 2.80290 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.09305 0.00001 0.00000 -0.00015 -0.00015 0.09290 D6 -3.06281 -0.00002 0.00000 -0.00009 -0.00009 -3.06290 D7 2.91936 0.00002 0.00000 0.00129 0.00129 2.92065 D8 -0.23649 -0.00002 0.00000 0.00135 0.00135 -0.23514 D9 -0.09304 -0.00002 0.00000 0.00014 0.00014 -0.09290 D10 3.06281 0.00002 0.00000 0.00008 0.00008 3.06289 D11 -2.91936 -0.00002 0.00000 -0.00129 -0.00129 -2.92066 D12 0.23649 0.00002 0.00000 -0.00135 -0.00135 0.23513 D13 0.15143 0.00002 0.00000 -0.00027 -0.00027 0.15116 D14 -3.00270 -0.00001 0.00000 -0.00022 -0.00022 -3.00292 D15 -0.15143 -0.00002 0.00000 0.00027 0.00027 -0.15116 D16 3.00270 0.00001 0.00000 0.00022 0.00022 3.00292 D17 2.93705 0.00005 0.00000 0.00071 0.00071 2.93776 D18 0.05455 0.00002 0.00000 -0.00007 -0.00007 0.05448 D19 -0.56037 -0.00003 0.00000 0.00116 0.00116 -0.55922 D20 2.84031 -0.00006 0.00000 0.00037 0.00037 2.84068 D21 0.52868 0.00003 0.00000 -0.00108 -0.00108 0.52761 D22 -1.55877 0.00005 0.00000 -0.00102 -0.00102 -1.55979 D23 2.70562 0.00004 0.00000 -0.00085 -0.00085 2.70477 D24 -2.96016 -0.00005 0.00000 -0.00068 -0.00068 -2.96084 D25 1.23558 -0.00003 0.00000 -0.00063 -0.00063 1.23495 D26 -0.78321 -0.00004 0.00000 -0.00046 -0.00046 -0.78367 D27 -2.93704 -0.00005 0.00000 -0.00072 -0.00072 -2.93776 D28 -0.05454 -0.00002 0.00000 0.00007 0.00007 -0.05447 D29 0.56038 0.00003 0.00000 -0.00116 -0.00116 0.55922 D30 -2.84031 0.00006 0.00000 -0.00037 -0.00037 -2.84068 D31 1.55876 -0.00005 0.00000 0.00103 0.00103 1.55979 D32 -2.70564 -0.00004 0.00000 0.00086 0.00086 -2.70477 D33 -0.52869 -0.00003 0.00000 0.00109 0.00109 -0.52761 D34 -1.23559 0.00003 0.00000 0.00064 0.00064 -1.23495 D35 0.78320 0.00004 0.00000 0.00047 0.00047 0.78367 D36 2.96014 0.00005 0.00000 0.00070 0.00070 2.96083 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.88457 -0.00003 0.00000 -0.00082 -0.00082 -2.88539 D39 2.88457 0.00003 0.00000 0.00082 0.00082 2.88539 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 2.06916 0.00001 0.00000 -0.00009 -0.00009 2.06907 D43 -2.17306 -0.00001 0.00000 -0.00030 -0.00029 -2.17335 D44 -2.06915 -0.00001 0.00000 0.00008 0.00008 -2.06907 D45 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 2.04097 -0.00002 0.00000 -0.00021 -0.00021 2.04076 D47 2.17308 0.00001 0.00000 0.00028 0.00028 2.17336 D48 -2.04096 0.00002 0.00000 0.00020 0.00020 -2.04076 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010724 0.001800 NO RMS Displacement 0.002831 0.001200 NO Predicted change in Energy=-1.843540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359716 -0.688774 -1.129818 2 6 0 0.359766 0.688966 -1.129648 3 8 0 1.966840 -0.000154 0.421401 4 1 0 -0.067595 1.340975 -1.873154 5 1 0 -0.067690 -1.340568 -1.873487 6 6 0 1.422809 1.166711 -0.215064 7 6 0 1.422723 -1.166822 -0.215350 8 8 0 1.827485 2.282845 0.039126 9 8 0 1.827314 -2.283048 0.038567 10 6 0 -1.304486 -1.376480 0.330724 11 6 0 -1.304383 1.376432 0.331074 12 6 0 -0.831768 -0.706495 1.439579 13 6 0 -0.831714 0.706130 1.439758 14 1 0 -1.134259 2.445516 0.241688 15 1 0 -1.134445 -2.445554 0.241068 16 6 0 -2.418642 0.784734 -0.514832 17 1 0 -3.366809 1.137890 -0.087696 18 1 0 -2.370834 1.174158 -1.536394 19 6 0 -2.418701 -0.784483 -0.515033 20 1 0 -3.366894 -1.137678 -0.087989 21 1 0 -2.370919 -1.173649 -1.536694 22 1 0 -0.252274 -1.236054 2.187452 23 1 0 -0.252180 1.235455 2.187765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377741 0.000000 3 O 2.337376 2.337375 0.000000 4 H 2.203412 1.077290 3.347018 0.000000 5 H 1.077290 2.203412 3.347018 2.681543 0.000000 6 C 2.325891 1.481474 1.436186 2.236277 3.355354 7 C 1.481474 2.325891 1.436185 3.355355 2.236278 8 O 3.514441 2.461845 2.318973 2.852238 4.514299 9 O 2.461845 3.514441 2.318973 4.514300 2.852238 10 C 2.318554 3.027952 3.550221 3.711003 2.527747 11 C 3.027954 2.318557 3.550217 2.527751 3.711009 12 C 2.832269 3.157212 3.060687 3.968664 3.458652 13 C 3.157211 2.832272 3.060684 3.458655 3.968664 14 H 3.733198 2.682935 3.953532 2.613492 4.466091 15 H 2.682931 3.733195 3.953538 4.466084 2.613485 16 C 3.204482 2.847231 4.552476 2.771619 3.448163 17 H 4.278985 3.895454 5.477420 3.756850 4.496220 18 H 3.330423 2.803039 4.901773 2.333698 3.426652 19 C 2.847230 3.204478 4.552477 3.448154 2.771620 20 H 3.895452 4.278981 5.477423 4.496211 3.756849 21 H 2.803037 3.330415 4.901773 3.426637 2.333700 22 H 3.417357 3.883742 3.093680 4.812869 4.066475 23 H 3.883740 3.417361 3.093674 4.066482 4.812868 6 7 8 9 10 6 C 0.000000 7 C 2.333533 0.000000 8 O 1.214137 3.482642 0.000000 9 O 3.482642 1.214137 4.565893 0.000000 10 C 3.768799 2.789234 4.825446 3.273438 0.000000 11 C 2.789234 3.768796 3.273440 4.825441 2.752912 12 C 3.365986 2.834329 4.238991 3.393976 1.379095 13 C 2.834334 3.365979 3.393986 4.238980 2.406394 14 H 2.895266 4.449273 2.973117 5.583144 3.826821 15 H 4.449277 2.895269 5.583150 2.973118 1.086219 16 C 3.872018 4.319068 4.536607 5.267418 2.574326 17 H 4.791399 5.316730 5.320498 6.220746 3.278766 18 H 4.017175 4.649346 4.619235 5.661910 3.336012 19 C 4.319067 3.872019 5.267417 4.536608 1.518960 20 H 5.316730 4.791399 6.220749 5.320498 2.117988 21 H 4.649340 4.017178 5.661904 4.619240 2.160016 22 H 3.788307 2.929824 4.617722 3.168374 2.138763 23 H 2.929830 3.788298 3.168388 4.617707 3.373152 11 12 13 14 15 11 C 0.000000 12 C 2.406394 0.000000 13 C 1.379094 1.412624 0.000000 14 H 1.086219 3.385500 2.133628 0.000000 15 H 3.826821 2.133628 3.385500 4.891069 0.000000 16 C 1.518960 2.926031 2.518917 2.231627 3.557430 17 H 2.117988 3.487228 2.991027 2.608190 4.234691 18 H 2.160016 3.842134 3.383108 2.511383 4.217859 19 C 2.574326 2.518917 2.926031 3.557430 2.231627 20 H 3.278768 2.991029 3.487231 4.234693 2.608189 21 H 3.336011 3.383108 3.842133 4.217858 2.511384 22 H 3.373152 1.084232 2.160295 4.256507 2.455509 23 H 2.138763 2.160295 1.084232 2.455509 4.256507 16 17 18 19 20 16 C 0.000000 17 H 1.098265 0.000000 18 H 1.094315 1.758411 0.000000 19 C 1.569217 2.185645 2.209466 0.000000 20 H 2.185645 2.275569 2.904238 1.098264 0.000000 21 H 2.209466 2.904239 2.347806 1.094315 1.758410 22 H 4.009872 4.529044 4.915734 3.492956 3.858519 23 H 3.492956 3.858518 4.285069 4.009873 4.529047 21 22 23 21 H 0.000000 22 H 4.285069 0.000000 23 H 4.915733 2.471509 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 -0.381093 0.688870 -1.140483 2 6 0 -0.381093 -0.688871 -1.140482 3 8 0 -1.997890 0.000001 0.400540 4 1 0 0.050946 -1.340773 -1.881373 5 1 0 0.050945 1.340770 -1.881377 6 6 0 -1.449835 -1.166766 -0.232643 7 6 0 -1.449833 1.166767 -0.232642 8 8 0 -1.856056 -2.282946 0.018867 9 8 0 -1.856050 2.282948 0.018869 10 6 0 1.273890 1.376456 0.330554 11 6 0 1.273885 -1.376456 0.330565 12 6 0 0.794250 0.706318 1.436339 13 6 0 0.794247 -0.706307 1.436345 14 1 0 1.104365 -2.445535 0.239983 15 1 0 1.104375 2.445535 0.239963 16 6 0 2.393407 -0.784614 -0.508262 17 1 0 3.338889 -1.137789 -0.075231 18 1 0 2.352022 -1.173914 -1.530152 19 6 0 2.393409 0.784603 -0.508270 20 1 0 3.338893 1.137780 -0.075244 21 1 0 2.352022 1.173893 -1.530164 22 1 0 0.210057 1.235764 2.180628 23 1 0 0.210052 -1.235745 2.180637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1975991 0.8872552 0.6633106 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.0189984226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -609.320995701 A.U. after 15 cycles Convg = 0.6336D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 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 0.000025268 -0.000006206 0.000026747 2 6 0.000025240 0.000006250 0.000026672 3 8 -0.000030902 0.000000041 -0.000063993 4 1 0.000021436 -0.000011222 -0.000025099 5 1 0.000021434 0.000011239 -0.000025011 6 6 0.000005628 -0.000082480 0.000002751 7 6 0.000005648 0.000082399 0.000002579 8 8 0.000025279 -0.000054097 0.000014915 9 8 0.000025324 0.000054068 0.000014916 10 6 -0.000035398 0.000004271 -0.000016247 11 6 -0.000035308 -0.000004326 -0.000016198 12 6 -0.000003077 0.000018455 0.000020495 13 6 -0.000003113 -0.000018362 0.000020463 14 1 -0.000002897 -0.000007607 0.000007733 15 1 -0.000002894 0.000007564 0.000007768 16 6 -0.000034098 -0.000031355 0.000011201 17 1 0.000021729 -0.000012241 -0.000016642 18 1 -0.000002373 -0.000016942 0.000017036 19 6 -0.000034100 0.000031381 0.000011155 20 1 0.000021707 0.000012234 -0.000016589 21 1 -0.000002330 0.000016966 0.000017098 22 1 -0.000006096 0.000005790 -0.000010868 23 1 -0.000006107 -0.000005819 -0.000010884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082480 RMS 0.000025320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112440 RMS 0.000024784 Search for a saddle point. Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.01432 0.00139 0.00281 0.00564 0.00772 Eigenvalues --- 0.01149 0.01188 0.01399 0.01536 0.01829 Eigenvalues --- 0.01920 0.02203 0.02505 0.02744 0.03039 Eigenvalues --- 0.03153 0.03621 0.04498 0.04893 0.05417 Eigenvalues --- 0.06036 0.06921 0.07837 0.08255 0.08381 Eigenvalues --- 0.08876 0.09644 0.09829 0.11104 0.11960 Eigenvalues --- 0.12245 0.12658 0.12686 0.13336 0.18000 Eigenvalues --- 0.19339 0.19402 0.20529 0.20694 0.22134 Eigenvalues --- 0.26546 0.26781 0.26970 0.27511 0.27639 Eigenvalues --- 0.28119 0.28695 0.29476 0.30558 0.30848 Eigenvalues --- 0.31658 0.31680 0.32392 0.33021 0.33098 Eigenvalues --- 0.34650 0.35135 0.36222 0.42052 0.44672 Eigenvalues --- 0.46584 0.82690 0.839491000.000001000.00000 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 0.38988 0.38980 0.25682 0.25674 0.17302 R14 D2 D3 D19 D29 1 0.17299 -0.15880 0.15877 0.15754 -0.15751 RFO step: Lambda0=6.067436100D-09 Lambda=-4.74243087D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052384 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60355 -0.00001 0.00000 0.00015 0.00015 2.60371 R2 2.03578 0.00001 0.00000 0.00006 0.00006 2.03584 R3 2.79958 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R4 4.38143 0.00003 0.00000 0.00019 0.00019 4.38162 R5 5.35221 0.00002 0.00000 0.00005 0.00005 5.35227 R6 5.07000 0.00000 0.00000 0.00054 0.00054 5.07054 R7 5.38048 0.00004 0.00000 0.00106 0.00106 5.38154 R8 5.29697 0.00001 0.00000 0.00138 0.00138 5.29836 R9 2.03578 0.00001 0.00000 0.00006 0.00006 2.03584 R10 2.79958 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R11 4.38144 0.00003 0.00000 0.00017 0.00017 4.38161 R12 5.35222 0.00002 0.00000 0.00004 0.00004 5.35226 R13 5.07001 0.00000 0.00000 0.00053 0.00053 5.07054 R14 5.38049 0.00004 0.00000 0.00105 0.00105 5.38154 R15 5.29698 0.00001 0.00000 0.00137 0.00137 5.29834 R16 2.71400 -0.00011 0.00000 -0.00032 -0.00032 2.71368 R17 2.71400 -0.00011 0.00000 -0.00032 -0.00032 2.71368 R18 4.77676 -0.00002 0.00000 0.00124 0.00124 4.77800 R19 5.23760 -0.00001 0.00000 0.00205 0.00205 5.23965 R20 4.77675 -0.00002 0.00000 0.00125 0.00125 4.77800 R21 5.23760 -0.00001 0.00000 0.00205 0.00205 5.23965 R22 2.29439 -0.00004 0.00000 -0.00001 -0.00001 2.29437 R23 2.29439 -0.00004 0.00000 -0.00001 -0.00001 2.29437 R24 2.60611 -0.00001 0.00000 0.00011 0.00011 2.60622 R25 2.05266 -0.00001 0.00000 -0.00002 -0.00002 2.05263 R26 2.87042 -0.00003 0.00000 0.00000 0.00000 2.87042 R27 2.60611 -0.00001 0.00000 0.00011 0.00011 2.60622 R28 2.05266 -0.00001 0.00000 -0.00002 -0.00002 2.05263 R29 2.87042 -0.00003 0.00000 0.00001 0.00001 2.87042 R30 2.66947 -0.00004 0.00000 -0.00013 -0.00013 2.66935 R31 2.04890 -0.00001 0.00000 -0.00004 -0.00004 2.04887 R32 2.04890 -0.00001 0.00000 -0.00004 -0.00004 2.04887 R33 2.07542 -0.00003 0.00000 -0.00011 -0.00011 2.07531 R34 2.06796 -0.00003 0.00000 -0.00007 -0.00007 2.06788 R35 2.96539 -0.00008 0.00000 -0.00023 -0.00023 2.96516 R36 2.07542 -0.00003 0.00000 -0.00011 -0.00011 2.07531 R37 2.06796 -0.00003 0.00000 -0.00007 -0.00007 2.06788 A1 2.22073 0.00000 0.00000 -0.00035 -0.00035 2.22038 A2 1.89925 -0.00003 0.00000 -0.00011 -0.00011 1.89914 A3 2.11245 0.00002 0.00000 0.00005 0.00005 2.11250 A4 2.22073 0.00000 0.00000 -0.00035 -0.00035 2.22038 A5 1.89925 -0.00003 0.00000 -0.00011 -0.00011 1.89914 A6 2.11245 0.00002 0.00000 0.00005 0.00005 2.11250 A7 1.89653 -0.00001 0.00000 0.00007 0.00007 1.89660 A8 1.85813 0.00003 0.00000 0.00006 0.00006 1.85819 A9 2.29810 0.00003 0.00000 0.00013 0.00013 2.29824 A10 2.12687 -0.00007 0.00000 -0.00019 -0.00019 2.12668 A11 1.85813 0.00003 0.00000 0.00006 0.00006 1.85819 A12 2.29810 0.00003 0.00000 0.00013 0.00013 2.29824 A13 2.12687 -0.00007 0.00000 -0.00019 -0.00019 2.12668 A14 2.08387 -0.00001 0.00000 -0.00006 -0.00006 2.08380 A15 2.10574 0.00001 0.00000 -0.00009 -0.00009 2.10565 A16 2.04032 0.00000 0.00000 -0.00003 -0.00003 2.04029 A17 2.08387 -0.00001 0.00000 -0.00006 -0.00006 2.08380 A18 2.10574 0.00001 0.00000 -0.00009 -0.00009 2.10565 A19 2.04032 0.00000 0.00000 -0.00003 -0.00003 2.04029 A20 2.07822 -0.00001 0.00000 -0.00004 -0.00004 2.07818 A21 2.09501 0.00000 0.00000 -0.00002 -0.00002 2.09499 A22 2.08095 0.00001 0.00000 0.00005 0.00005 2.08099 A23 2.07822 -0.00001 0.00000 -0.00004 -0.00004 2.07818 A24 2.09501 0.00000 0.00000 -0.00002 -0.00002 2.09499 A25 2.08095 0.00001 0.00000 0.00004 0.00004 2.08099 A26 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A27 1.92752 0.00000 0.00000 0.00002 0.00002 1.92754 A28 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A29 1.86121 0.00000 0.00000 -0.00001 -0.00001 1.86120 A30 1.89819 0.00000 0.00000 0.00005 0.00005 1.89824 A31 1.93451 -0.00001 0.00000 -0.00006 -0.00006 1.93444 A32 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A33 1.86655 0.00000 0.00000 0.00000 0.00000 1.86655 A34 1.92752 0.00000 0.00000 0.00002 0.00002 1.92754 A35 1.89819 0.00000 0.00000 0.00005 0.00005 1.89824 A36 1.93451 -0.00001 0.00000 -0.00006 -0.00006 1.93444 A37 1.86121 0.00000 0.00000 -0.00001 -0.00001 1.86120 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.80289 0.00004 0.00000 0.00128 0.00128 -2.80162 D3 2.80290 -0.00004 0.00000 -0.00129 -0.00129 2.80161 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.09290 0.00000 0.00000 0.00008 0.00008 0.09298 D6 -3.06290 0.00002 0.00000 0.00043 0.00043 -3.06247 D7 2.92065 -0.00004 0.00000 -0.00119 -0.00119 2.91946 D8 -0.23514 -0.00002 0.00000 -0.00085 -0.00085 -0.23599 D9 -0.09290 0.00000 0.00000 -0.00008 -0.00008 -0.09298 D10 3.06289 -0.00002 0.00000 -0.00042 -0.00042 3.06247 D11 -2.92066 0.00004 0.00000 0.00120 0.00120 -2.91946 D12 0.23513 0.00002 0.00000 0.00086 0.00086 0.23599 D13 0.15116 0.00000 0.00000 0.00014 0.00014 0.15131 D14 -3.00292 0.00002 0.00000 0.00045 0.00045 -3.00247 D15 -0.15116 0.00000 0.00000 -0.00015 -0.00015 -0.15131 D16 3.00292 -0.00002 0.00000 -0.00045 -0.00045 3.00247 D17 2.93776 0.00000 0.00000 0.00032 0.00032 2.93808 D18 0.05448 0.00000 0.00000 0.00037 0.00037 0.05485 D19 -0.55922 0.00000 0.00000 -0.00025 -0.00025 -0.55947 D20 2.84068 0.00000 0.00000 -0.00020 -0.00020 2.84048 D21 0.52761 0.00000 0.00000 0.00025 0.00025 0.52786 D22 -1.55979 0.00000 0.00000 0.00019 0.00019 -1.55961 D23 2.70477 -0.00001 0.00000 0.00018 0.00018 2.70495 D24 -2.96084 0.00000 0.00000 -0.00031 -0.00031 -2.96115 D25 1.23495 0.00000 0.00000 -0.00038 -0.00038 1.23457 D26 -0.78367 -0.00001 0.00000 -0.00038 -0.00038 -0.78405 D27 -2.93776 0.00000 0.00000 -0.00032 -0.00032 -2.93808 D28 -0.05447 0.00000 0.00000 -0.00038 -0.00038 -0.05485 D29 0.55922 0.00000 0.00000 0.00025 0.00025 0.55947 D30 -2.84068 0.00000 0.00000 0.00020 0.00020 -2.84048 D31 1.55979 0.00000 0.00000 -0.00018 -0.00018 1.55961 D32 -2.70477 0.00001 0.00000 -0.00018 -0.00018 -2.70495 D33 -0.52761 0.00000 0.00000 -0.00024 -0.00024 -0.52785 D34 -1.23495 0.00000 0.00000 0.00039 0.00039 -1.23456 D35 0.78367 0.00001 0.00000 0.00039 0.00039 0.78406 D36 2.96083 0.00000 0.00000 0.00032 0.00032 2.96116 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.88539 0.00000 0.00000 0.00006 0.00006 -2.88533 D39 2.88539 0.00000 0.00000 -0.00006 -0.00006 2.88533 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D42 2.06907 0.00001 0.00000 0.00003 0.00003 2.06910 D43 -2.17335 0.00000 0.00000 0.00002 0.00002 -2.17334 D44 -2.06907 -0.00001 0.00000 -0.00004 -0.00004 -2.06911 D45 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 2.04076 0.00000 0.00000 -0.00002 -0.00002 2.04074 D47 2.17336 0.00000 0.00000 -0.00003 -0.00003 2.17333 D48 -2.04076 0.00000 0.00000 0.00001 0.00001 -2.04075 D49 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002274 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-2.340809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359910 -0.688812 -1.129487 2 6 0 0.359961 0.689010 -1.129312 3 8 0 1.967582 -0.000160 0.421022 4 1 0 -0.066897 1.340743 -1.873391 5 1 0 -0.067001 -1.340324 -1.873730 6 6 0 1.423447 1.166598 -0.215165 7 6 0 1.423360 -1.166713 -0.215464 8 8 0 1.828686 2.282582 0.038750 9 8 0 1.828517 -2.282793 0.038163 10 6 0 -1.304804 -1.376425 0.330673 11 6 0 -1.304701 1.376378 0.331017 12 6 0 -0.832190 -0.706458 1.439656 13 6 0 -0.832138 0.706098 1.439833 14 1 0 -1.134820 2.445504 0.241815 15 1 0 -1.135000 -2.445541 0.241203 16 6 0 -2.419075 0.784672 -0.514738 17 1 0 -3.367132 1.137865 -0.087543 18 1 0 -2.371380 1.174011 -1.536296 19 6 0 -2.419135 -0.784425 -0.514932 20 1 0 -3.367217 -1.137652 -0.087820 21 1 0 -2.371473 -1.173516 -1.536586 22 1 0 -0.252766 -1.236048 2.187532 23 1 0 -0.252676 1.235459 2.187842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377822 0.000000 3 O 2.337292 2.337292 0.000000 4 H 2.203327 1.077320 3.346858 0.000000 5 H 1.077320 2.203327 3.346858 2.681067 0.000000 6 C 2.325864 1.481471 1.436015 2.236328 3.355135 7 C 1.481470 2.325864 1.436016 3.355134 2.236328 8 O 3.514437 2.461908 2.318692 2.852469 4.514051 9 O 2.461908 3.514437 2.318692 4.514050 2.852468 10 C 2.318653 3.028039 3.551166 3.711242 2.528410 11 C 3.028038 2.318650 3.551168 2.528408 3.711237 12 C 2.832297 3.157238 3.061894 3.969003 3.459166 13 C 3.157239 2.832295 3.061896 3.459165 3.969002 14 H 3.733446 2.683213 3.954527 2.614394 4.466348 15 H 2.683215 3.733447 3.954521 4.466351 2.614396 16 C 3.204969 2.847788 4.553501 2.772705 3.448872 17 H 4.279397 3.895892 5.478404 3.757920 4.496971 18 H 3.330998 2.803763 4.902690 2.334968 3.427230 19 C 2.847790 3.204972 4.553501 3.448880 2.772704 20 H 3.895895 4.279399 5.478402 4.496979 3.757922 21 H 2.803769 3.331007 4.902693 3.427245 2.334970 22 H 3.417229 3.883650 3.094822 4.813055 4.066846 23 H 3.883652 3.417227 3.094827 4.066843 4.813056 6 7 8 9 10 6 C 0.000000 7 C 2.333311 0.000000 8 O 1.214130 3.482320 0.000000 9 O 3.482320 1.214130 4.565375 0.000000 10 C 3.769384 2.790184 4.826211 3.274869 0.000000 11 C 2.790182 3.769387 3.274866 4.826215 2.752803 12 C 3.366700 2.835271 4.239948 3.395346 1.379153 13 C 2.835268 3.366706 3.395338 4.239957 2.406357 14 H 2.896405 4.449888 2.974920 5.583872 3.826739 15 H 4.449884 2.896403 5.583867 2.974920 1.086207 16 C 3.873059 4.319928 4.538013 5.268499 2.574230 17 H 4.792365 5.317543 5.321922 6.221855 3.278682 18 H 4.018228 4.650123 4.620633 5.662822 3.335848 19 C 4.319929 3.873060 5.268499 4.538014 1.518962 20 H 5.317541 4.792365 6.221851 5.321924 2.117946 21 H 4.650130 4.018230 5.662829 4.620633 2.160003 22 H 3.788846 2.930631 4.618492 3.169732 2.138788 23 H 2.930627 3.788854 3.169722 4.618504 3.373127 11 12 13 14 15 11 C 0.000000 12 C 2.406357 0.000000 13 C 1.379153 1.412557 0.000000 14 H 1.086207 3.385450 2.133634 0.000000 15 H 3.826738 2.133634 3.385450 4.891044 0.000000 16 C 1.518963 2.925975 2.518907 2.231602 3.557326 17 H 2.117947 3.487090 2.990901 2.607989 4.234535 18 H 2.160003 3.842078 3.383127 2.511464 4.217736 19 C 2.574230 2.518906 2.925974 3.557326 2.231602 20 H 3.278680 2.990898 3.487085 4.234531 2.607992 21 H 3.335851 3.383127 3.842079 4.217739 2.511463 22 H 3.373127 1.084213 2.160246 4.256484 2.455485 23 H 2.138788 2.160246 1.084213 2.455485 4.256485 16 17 18 19 20 16 C 0.000000 17 H 1.098205 0.000000 18 H 1.094276 1.758327 0.000000 19 C 1.569096 2.185534 2.209284 0.000000 20 H 2.185534 2.275517 2.904059 1.098205 0.000000 21 H 2.209284 2.904056 2.347527 1.094276 1.758327 22 H 4.009797 4.528875 4.915670 3.492912 3.858331 23 H 3.492912 3.858333 4.285077 4.009796 4.528870 21 22 23 21 H 0.000000 22 H 4.285077 0.000000 23 H 4.915671 2.471507 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 0.381311 -0.688912 -1.140026 2 6 0 0.381310 0.688910 -1.140027 3 8 0 1.998356 0.000001 0.400590 4 1 0 -0.050091 1.340532 -1.881580 5 1 0 -0.050091 -1.340535 -1.881576 6 6 0 1.450316 1.166656 -0.232425 7 6 0 1.450319 -1.166655 -0.232426 8 8 0 1.857048 2.282689 0.018877 9 8 0 1.857055 -2.282686 0.018876 10 6 0 -1.274465 -1.376402 0.330319 11 6 0 -1.274469 1.376401 0.330310 12 6 0 -0.795142 -0.706275 1.436321 13 6 0 -0.795145 0.706282 1.436317 14 1 0 -1.105175 2.445522 0.239940 15 1 0 -1.105166 -2.445522 0.239954 16 6 0 -2.393942 0.784544 -0.508577 17 1 0 -3.339397 1.137755 -0.075670 18 1 0 -2.352475 1.173754 -1.530456 19 6 0 -2.393941 -0.784553 -0.508570 20 1 0 -3.339394 -1.137762 -0.075656 21 1 0 -2.352478 -1.173773 -1.530445 22 1 0 -0.211160 -1.235747 2.180728 23 1 0 -0.211165 1.235761 2.180721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978040 0.8867707 0.6630673 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9600438809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -609.320995937 A.U. after 15 cycles Convg = 0.6386D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 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 -0.000005205 0.000011798 -0.000004986 2 6 -0.000005037 -0.000011786 -0.000005021 3 8 -0.000015641 0.000000062 -0.000002063 4 1 0.000003076 0.000000701 0.000012943 5 1 0.000003155 -0.000000682 0.000012800 6 6 0.000003801 -0.000020516 0.000000237 7 6 0.000003754 0.000020441 0.000000439 8 8 -0.000003763 -0.000012285 0.000009477 9 8 -0.000003819 0.000012319 0.000009466 10 6 -0.000005567 0.000006831 0.000007570 11 6 -0.000005779 -0.000006819 0.000007665 12 6 0.000002758 -0.000009249 -0.000019000 13 6 0.000002766 0.000009205 -0.000019112 14 1 0.000003993 -0.000000216 -0.000002578 15 1 0.000003925 0.000000202 -0.000002532 16 6 0.000013118 -0.000011343 -0.000000025 17 1 -0.000008216 0.000002407 0.000000873 18 1 0.000005402 0.000000746 -0.000006642 19 6 0.000012993 0.000011308 0.000000048 20 1 -0.000008213 -0.000002395 0.000000806 21 1 0.000005426 -0.000000756 -0.000006693 22 1 -0.000001465 -0.000002058 0.000003161 23 1 -0.000001462 0.000002085 0.000003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020516 RMS 0.000008090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026604 RMS 0.000006651 Search for a saddle point. Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.01431 0.00139 0.00281 0.00416 0.00772 Eigenvalues --- 0.01151 0.01199 0.01399 0.01538 0.01829 Eigenvalues --- 0.01920 0.02204 0.02505 0.02737 0.03039 Eigenvalues --- 0.03210 0.03621 0.04498 0.04894 0.05428 Eigenvalues --- 0.06036 0.07165 0.07838 0.08257 0.08382 Eigenvalues --- 0.08876 0.09760 0.09829 0.11111 0.11966 Eigenvalues --- 0.12245 0.12658 0.12686 0.13336 0.18001 Eigenvalues --- 0.19341 0.19402 0.20529 0.20695 0.22128 Eigenvalues --- 0.26546 0.26781 0.26948 0.27515 0.27639 Eigenvalues --- 0.28126 0.28695 0.29444 0.30547 0.30851 Eigenvalues --- 0.31658 0.31679 0.32392 0.33022 0.33098 Eigenvalues --- 0.34660 0.35136 0.36150 0.42052 0.44590 Eigenvalues --- 0.46581 0.82690 0.839161000.000001000.00000 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 0.39113 0.39096 0.26038 0.26023 0.17842 R14 D19 D29 D2 D3 1 0.17834 0.15592 -0.15587 -0.15519 0.15508 RFO step: Lambda0=3.968124536D-10 Lambda=-3.75223269D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021328 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 -0.00002 0.00000 -0.00003 -0.00003 2.60368 R2 2.03584 -0.00001 0.00000 -0.00002 -0.00002 2.03581 R3 2.79957 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R4 4.38162 -0.00001 0.00000 -0.00014 -0.00014 4.38148 R5 5.35227 -0.00001 0.00000 -0.00026 -0.00026 5.35201 R6 5.07054 0.00000 0.00000 -0.00021 -0.00021 5.07033 R7 5.38154 -0.00001 0.00000 -0.00003 -0.00003 5.38151 R8 5.29836 -0.00001 0.00000 -0.00001 -0.00001 5.29835 R9 2.03584 -0.00001 0.00000 -0.00003 -0.00003 2.03581 R10 2.79957 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R11 4.38161 -0.00001 0.00000 -0.00013 -0.00013 4.38149 R12 5.35226 -0.00001 0.00000 -0.00026 -0.00026 5.35201 R13 5.07054 0.00000 0.00000 -0.00021 -0.00021 5.07033 R14 5.38154 -0.00001 0.00000 -0.00003 -0.00003 5.38151 R15 5.29834 -0.00001 0.00000 -0.00001 -0.00001 5.29834 R16 2.71368 -0.00003 0.00000 -0.00008 -0.00008 2.71359 R17 2.71368 -0.00003 0.00000 -0.00008 -0.00008 2.71359 R18 4.77800 0.00000 0.00000 0.00004 0.00004 4.77804 R19 5.23965 0.00001 0.00000 0.00030 0.00030 5.23996 R20 4.77800 0.00000 0.00000 0.00004 0.00004 4.77804 R21 5.23965 0.00001 0.00000 0.00031 0.00031 5.23996 R22 2.29437 -0.00001 0.00000 0.00000 0.00000 2.29437 R23 2.29437 -0.00001 0.00000 0.00000 0.00000 2.29437 R24 2.60622 -0.00001 0.00000 -0.00002 -0.00002 2.60621 R25 2.05263 0.00000 0.00000 0.00000 0.00000 2.05264 R26 2.87042 0.00000 0.00000 -0.00002 -0.00002 2.87040 R27 2.60622 -0.00001 0.00000 -0.00002 -0.00002 2.60621 R28 2.05263 0.00000 0.00000 0.00000 0.00000 2.05264 R29 2.87042 0.00000 0.00000 -0.00002 -0.00002 2.87040 R30 2.66935 0.00001 0.00000 0.00000 0.00000 2.66935 R31 2.04887 0.00000 0.00000 0.00001 0.00001 2.04887 R32 2.04887 0.00000 0.00000 0.00001 0.00001 2.04887 R33 2.07531 0.00001 0.00000 0.00003 0.00003 2.07534 R34 2.06788 0.00001 0.00000 0.00002 0.00002 2.06790 R35 2.96516 -0.00001 0.00000 -0.00004 -0.00004 2.96513 R36 2.07531 0.00001 0.00000 0.00003 0.00003 2.07534 R37 2.06788 0.00001 0.00000 0.00002 0.00002 2.06790 A1 2.22038 0.00001 0.00000 0.00011 0.00011 2.22050 A2 1.89914 -0.00001 0.00000 -0.00002 -0.00002 1.89912 A3 2.11250 0.00000 0.00000 -0.00006 -0.00006 2.11244 A4 2.22038 0.00001 0.00000 0.00012 0.00012 2.22050 A5 1.89914 -0.00001 0.00000 -0.00002 -0.00002 1.89912 A6 2.11250 0.00000 0.00000 -0.00006 -0.00006 2.11244 A7 1.89660 -0.00001 0.00000 -0.00001 -0.00001 1.89659 A8 1.85819 0.00001 0.00000 0.00002 0.00002 1.85820 A9 2.29824 0.00000 0.00000 0.00000 0.00000 2.29824 A10 2.12668 -0.00001 0.00000 -0.00002 -0.00002 2.12666 A11 1.85819 0.00001 0.00000 0.00002 0.00002 1.85820 A12 2.29824 0.00000 0.00000 0.00000 0.00000 2.29824 A13 2.12668 -0.00001 0.00000 -0.00002 -0.00002 2.12666 A14 2.08380 0.00000 0.00000 -0.00002 -0.00002 2.08379 A15 2.10565 0.00000 0.00000 0.00002 0.00002 2.10567 A16 2.04029 0.00000 0.00000 0.00002 0.00002 2.04031 A17 2.08380 0.00000 0.00000 -0.00002 -0.00002 2.08379 A18 2.10565 0.00000 0.00000 0.00002 0.00002 2.10567 A19 2.04029 0.00000 0.00000 0.00002 0.00002 2.04031 A20 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 A21 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A22 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A23 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 A24 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A25 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A26 1.86655 0.00000 0.00000 0.00001 0.00001 1.86656 A27 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92751 A28 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A29 1.86120 0.00000 0.00000 0.00001 0.00001 1.86121 A30 1.89824 0.00000 0.00000 0.00001 0.00001 1.89825 A31 1.93444 0.00000 0.00000 -0.00001 -0.00001 1.93443 A32 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A33 1.86655 0.00000 0.00000 0.00001 0.00001 1.86656 A34 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92752 A35 1.89824 0.00000 0.00000 0.00001 0.00001 1.89825 A36 1.93444 0.00000 0.00000 -0.00001 -0.00001 1.93443 A37 1.86120 0.00000 0.00000 0.00001 0.00001 1.86121 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.80162 -0.00001 0.00000 -0.00010 -0.00010 -2.80172 D3 2.80161 0.00001 0.00000 0.00011 0.00011 2.80172 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.09298 0.00000 0.00000 0.00005 0.00005 0.09303 D6 -3.06247 -0.00001 0.00000 -0.00011 -0.00011 -3.06258 D7 2.91946 0.00001 0.00000 0.00018 0.00018 2.91965 D8 -0.23599 0.00000 0.00000 0.00003 0.00003 -0.23596 D9 -0.09298 0.00000 0.00000 -0.00005 -0.00005 -0.09303 D10 3.06247 0.00001 0.00000 0.00010 0.00010 3.06258 D11 -2.91946 -0.00001 0.00000 -0.00019 -0.00019 -2.91965 D12 0.23599 0.00000 0.00000 -0.00003 -0.00003 0.23596 D13 0.15131 0.00000 0.00000 0.00008 0.00008 0.15139 D14 -3.00247 -0.00001 0.00000 -0.00005 -0.00005 -3.00253 D15 -0.15131 0.00000 0.00000 -0.00008 -0.00008 -0.15139 D16 3.00247 0.00001 0.00000 0.00006 0.00006 3.00253 D17 2.93808 0.00000 0.00000 -0.00007 -0.00007 2.93802 D18 0.05485 0.00000 0.00000 -0.00008 -0.00008 0.05477 D19 -0.55947 0.00000 0.00000 0.00002 0.00002 -0.55945 D20 2.84048 0.00000 0.00000 0.00000 0.00000 2.84049 D21 0.52786 0.00000 0.00000 -0.00002 -0.00002 0.52784 D22 -1.55961 0.00000 0.00000 -0.00004 -0.00004 -1.55965 D23 2.70495 0.00000 0.00000 -0.00004 -0.00004 2.70491 D24 -2.96115 0.00000 0.00000 0.00006 0.00006 -2.96109 D25 1.23457 0.00000 0.00000 0.00004 0.00004 1.23461 D26 -0.78405 0.00000 0.00000 0.00003 0.00003 -0.78402 D27 -2.93808 0.00000 0.00000 0.00007 0.00007 -2.93802 D28 -0.05485 0.00000 0.00000 0.00009 0.00009 -0.05477 D29 0.55947 0.00000 0.00000 -0.00003 -0.00003 0.55944 D30 -2.84048 0.00000 0.00000 -0.00001 -0.00001 -2.84049 D31 1.55961 0.00000 0.00000 0.00004 0.00004 1.55966 D32 -2.70495 0.00000 0.00000 0.00005 0.00005 -2.70490 D33 -0.52785 0.00000 0.00000 0.00002 0.00002 -0.52783 D34 -1.23456 0.00000 0.00000 -0.00004 -0.00004 -1.23460 D35 0.78406 0.00000 0.00000 -0.00004 -0.00004 0.78403 D36 2.96116 0.00000 0.00000 -0.00006 -0.00006 2.96110 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.88533 0.00000 0.00000 -0.00002 -0.00002 -2.88535 D39 2.88533 0.00000 0.00000 0.00002 0.00002 2.88535 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.06910 0.00000 0.00000 0.00002 0.00002 2.06912 D43 -2.17334 0.00000 0.00000 0.00003 0.00003 -2.17330 D44 -2.06911 0.00000 0.00000 -0.00002 -0.00002 -2.06913 D45 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D46 2.04074 0.00000 0.00000 0.00001 0.00001 2.04075 D47 2.17333 0.00000 0.00000 -0.00004 -0.00004 2.17329 D48 -2.04075 0.00000 0.00000 -0.00001 -0.00001 -2.04076 D49 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.856277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4815 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3187 -DE/DX = 0.0 ! ! R5 R(1,12) 2.8323 -DE/DX = 0.0 ! ! R6 R(1,15) 2.6832 -DE/DX = 0.0 ! ! R7 R(1,19) 2.8478 -DE/DX = 0.0 ! ! R8 R(1,21) 2.8038 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R10 R(2,6) 1.4815 -DE/DX = 0.0 ! ! R11 R(2,11) 2.3186 -DE/DX = 0.0 ! ! R12 R(2,13) 2.8323 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6832 -DE/DX = 0.0 ! ! R14 R(2,16) 2.8478 -DE/DX = 0.0 ! ! R15 R(2,18) 2.8038 -DE/DX = 0.0 ! ! R16 R(3,6) 1.436 -DE/DX = 0.0 ! ! R17 R(3,7) 1.436 -DE/DX = 0.0 ! ! R18 R(4,11) 2.5284 -DE/DX = 0.0 ! ! R19 R(4,16) 2.7727 -DE/DX = 0.0 ! ! R20 R(5,10) 2.5284 -DE/DX = 0.0 ! ! R21 R(5,19) 2.7727 -DE/DX = 0.0 ! ! R22 R(6,8) 1.2141 -DE/DX = 0.0 ! ! R23 R(7,9) 1.2141 -DE/DX = 0.0 ! ! R24 R(10,12) 1.3792 -DE/DX = 0.0 ! ! R25 R(10,15) 1.0862 -DE/DX = 0.0 ! ! R26 R(10,19) 1.519 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3792 -DE/DX = 0.0 ! ! R28 R(11,14) 1.0862 -DE/DX = 0.0 ! ! R29 R(11,16) 1.519 -DE/DX = 0.0 ! ! R30 R(12,13) 1.4126 -DE/DX = 0.0 ! ! R31 R(12,22) 1.0842 -DE/DX = 0.0 ! ! R32 R(13,23) 1.0842 -DE/DX = 0.0 ! ! R33 R(16,17) 1.0982 -DE/DX = 0.0 ! ! R34 R(16,18) 1.0943 -DE/DX = 0.0 ! ! R35 R(16,19) 1.5691 -DE/DX = 0.0 ! ! R36 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R37 R(19,21) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,5) 127.2184 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.813 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.0371 -DE/DX = 0.0 ! ! A4 A(1,2,4) 127.2184 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.813 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.0371 -DE/DX = 0.0 ! ! A7 A(6,3,7) 108.6672 -DE/DX = 0.0 ! ! A8 A(2,6,3) 106.4663 -DE/DX = 0.0 ! ! A9 A(2,6,8) 131.6792 -DE/DX = 0.0 ! ! A10 A(3,6,8) 121.8498 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.4663 -DE/DX = 0.0 ! ! A12 A(1,7,9) 131.6792 -DE/DX = 0.0 ! ! A13 A(3,7,9) 121.8498 -DE/DX = 0.0 ! ! A14 A(12,10,15) 119.3932 -DE/DX = 0.0 ! ! A15 A(12,10,19) 120.6448 -DE/DX = 0.0 ! ! A16 A(15,10,19) 116.9001 -DE/DX = 0.0 ! ! A17 A(13,11,14) 119.3932 -DE/DX = 0.0 ! ! A18 A(13,11,16) 120.6448 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.9 -DE/DX = 0.0 ! ! A20 A(10,12,13) 119.0711 -DE/DX = 0.0 ! ! A21 A(10,12,22) 120.0341 -DE/DX = 0.0 ! ! A22 A(13,12,22) 119.2322 -DE/DX = 0.0 ! ! A23 A(11,13,12) 119.0711 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.0341 -DE/DX = 0.0 ! ! A25 A(12,13,23) 119.2322 -DE/DX = 0.0 ! ! A26 A(11,16,17) 106.9456 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.4397 -DE/DX = 0.0 ! ! A28 A(11,16,19) 112.9323 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.6392 -DE/DX = 0.0 ! ! A30 A(17,16,19) 108.7613 -DE/DX = 0.0 ! ! A31 A(18,16,19) 110.8353 -DE/DX = 0.0 ! ! A32 A(10,19,16) 112.9323 -DE/DX = 0.0 ! ! A33 A(10,19,20) 106.9455 -DE/DX = 0.0 ! ! A34 A(10,19,21) 110.4397 -DE/DX = 0.0 ! ! A35 A(16,19,20) 108.7612 -DE/DX = 0.0 ! ! A36 A(16,19,21) 110.8353 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.6392 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) -0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -160.5208 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 160.5204 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) 5.3274 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -175.4667 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) 167.2729 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) -13.5211 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -5.3272 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 175.4668 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) -167.2726 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 13.5215 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) 8.6691 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) -172.029 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) -8.6692 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 172.029 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 168.3398 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) 3.1427 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -32.0551 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 162.7477 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 30.2439 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -89.359 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 154.9824 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -169.6615 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 70.7355 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -44.923 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -168.3399 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) -3.1428 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 32.0552 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -162.7477 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 89.3593 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -154.9822 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -30.2437 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -70.7351 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 44.9234 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 169.6619 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -165.3172 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 165.3171 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 0.0 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) -0.0002 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 118.551 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -124.523 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -118.5514 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) -0.0002 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 116.9258 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 124.5226 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -116.9263 -DE/DX = 0.0 ! ! D49 D(18,16,19,21) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359910 -0.688812 -1.129487 2 6 0 0.359961 0.689010 -1.129312 3 8 0 1.967582 -0.000160 0.421022 4 1 0 -0.066897 1.340743 -1.873391 5 1 0 -0.067001 -1.340324 -1.873730 6 6 0 1.423447 1.166598 -0.215165 7 6 0 1.423360 -1.166713 -0.215464 8 8 0 1.828686 2.282582 0.038750 9 8 0 1.828517 -2.282793 0.038163 10 6 0 -1.304804 -1.376425 0.330673 11 6 0 -1.304701 1.376378 0.331017 12 6 0 -0.832190 -0.706458 1.439656 13 6 0 -0.832138 0.706098 1.439833 14 1 0 -1.134820 2.445504 0.241815 15 1 0 -1.135000 -2.445541 0.241203 16 6 0 -2.419075 0.784672 -0.514738 17 1 0 -3.367132 1.137865 -0.087543 18 1 0 -2.371380 1.174011 -1.536296 19 6 0 -2.419135 -0.784425 -0.514932 20 1 0 -3.367217 -1.137652 -0.087820 21 1 0 -2.371473 -1.173516 -1.536586 22 1 0 -0.252766 -1.236048 2.187532 23 1 0 -0.252676 1.235459 2.187842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377822 0.000000 3 O 2.337292 2.337292 0.000000 4 H 2.203327 1.077320 3.346858 0.000000 5 H 1.077320 2.203327 3.346858 2.681067 0.000000 6 C 2.325864 1.481471 1.436015 2.236328 3.355135 7 C 1.481470 2.325864 1.436016 3.355134 2.236328 8 O 3.514437 2.461908 2.318692 2.852469 4.514051 9 O 2.461908 3.514437 2.318692 4.514050 2.852468 10 C 2.318653 3.028039 3.551166 3.711242 2.528410 11 C 3.028038 2.318650 3.551168 2.528408 3.711237 12 C 2.832297 3.157238 3.061894 3.969003 3.459166 13 C 3.157239 2.832295 3.061896 3.459165 3.969002 14 H 3.733446 2.683213 3.954527 2.614394 4.466348 15 H 2.683215 3.733447 3.954521 4.466351 2.614396 16 C 3.204969 2.847788 4.553501 2.772705 3.448872 17 H 4.279397 3.895892 5.478404 3.757920 4.496971 18 H 3.330998 2.803763 4.902690 2.334968 3.427230 19 C 2.847790 3.204972 4.553501 3.448880 2.772704 20 H 3.895895 4.279399 5.478402 4.496979 3.757922 21 H 2.803769 3.331007 4.902693 3.427245 2.334970 22 H 3.417229 3.883650 3.094822 4.813055 4.066846 23 H 3.883652 3.417227 3.094827 4.066843 4.813056 6 7 8 9 10 6 C 0.000000 7 C 2.333311 0.000000 8 O 1.214130 3.482320 0.000000 9 O 3.482320 1.214130 4.565375 0.000000 10 C 3.769384 2.790184 4.826211 3.274869 0.000000 11 C 2.790182 3.769387 3.274866 4.826215 2.752803 12 C 3.366700 2.835271 4.239948 3.395346 1.379153 13 C 2.835268 3.366706 3.395338 4.239957 2.406357 14 H 2.896405 4.449888 2.974920 5.583872 3.826739 15 H 4.449884 2.896403 5.583867 2.974920 1.086207 16 C 3.873059 4.319928 4.538013 5.268499 2.574230 17 H 4.792365 5.317543 5.321922 6.221855 3.278682 18 H 4.018228 4.650123 4.620633 5.662822 3.335848 19 C 4.319929 3.873060 5.268499 4.538014 1.518962 20 H 5.317541 4.792365 6.221851 5.321924 2.117946 21 H 4.650130 4.018230 5.662829 4.620633 2.160003 22 H 3.788846 2.930631 4.618492 3.169732 2.138788 23 H 2.930627 3.788854 3.169722 4.618504 3.373127 11 12 13 14 15 11 C 0.000000 12 C 2.406357 0.000000 13 C 1.379153 1.412557 0.000000 14 H 1.086207 3.385450 2.133634 0.000000 15 H 3.826738 2.133634 3.385450 4.891044 0.000000 16 C 1.518963 2.925975 2.518907 2.231602 3.557326 17 H 2.117947 3.487090 2.990901 2.607989 4.234535 18 H 2.160003 3.842078 3.383127 2.511464 4.217736 19 C 2.574230 2.518906 2.925974 3.557326 2.231602 20 H 3.278680 2.990898 3.487085 4.234531 2.607992 21 H 3.335851 3.383127 3.842079 4.217739 2.511463 22 H 3.373127 1.084213 2.160246 4.256484 2.455485 23 H 2.138788 2.160246 1.084213 2.455485 4.256485 16 17 18 19 20 16 C 0.000000 17 H 1.098205 0.000000 18 H 1.094276 1.758327 0.000000 19 C 1.569096 2.185534 2.209284 0.000000 20 H 2.185534 2.275517 2.904059 1.098205 0.000000 21 H 2.209284 2.904056 2.347527 1.094276 1.758327 22 H 4.009797 4.528875 4.915670 3.492912 3.858331 23 H 3.492912 3.858333 4.285077 4.009796 4.528870 21 22 23 21 H 0.000000 22 H 4.285077 0.000000 23 H 4.915671 2.471507 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 0.381311 -0.688912 -1.140026 2 6 0 0.381310 0.688910 -1.140027 3 8 0 1.998356 0.000001 0.400590 4 1 0 -0.050091 1.340532 -1.881580 5 1 0 -0.050091 -1.340535 -1.881576 6 6 0 1.450316 1.166656 -0.232425 7 6 0 1.450319 -1.166655 -0.232426 8 8 0 1.857048 2.282689 0.018877 9 8 0 1.857055 -2.282686 0.018876 10 6 0 -1.274465 -1.376402 0.330319 11 6 0 -1.274469 1.376401 0.330310 12 6 0 -0.795142 -0.706275 1.436321 13 6 0 -0.795145 0.706282 1.436317 14 1 0 -1.105175 2.445522 0.239940 15 1 0 -1.105166 -2.445522 0.239954 16 6 0 -2.393942 0.784544 -0.508577 17 1 0 -3.339397 1.137755 -0.075670 18 1 0 -2.352475 1.173754 -1.530456 19 6 0 -2.393941 -0.784553 -0.508570 20 1 0 -3.339394 -1.137762 -0.075656 21 1 0 -2.352478 -1.173773 -1.530445 22 1 0 -0.211160 -1.235747 2.180728 23 1 0 -0.211165 1.235761 2.180721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978040 0.8867707 0.6630673 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08704 -19.04106 -19.04054 -10.26596 -10.26492 Alpha occ. eigenvalues -- -10.16715 -10.16620 -10.16526 -10.16419 -10.15349 Alpha occ. eigenvalues -- -10.15267 -10.14635 -10.14507 -1.11497 -1.07059 Alpha occ. eigenvalues -- -1.02651 -0.87661 -0.82408 -0.77524 -0.77423 Alpha occ. eigenvalues -- -0.68758 -0.64738 -0.62534 -0.60551 -0.57765 Alpha occ. eigenvalues -- -0.54028 -0.50194 -0.49551 -0.49319 -0.46825 Alpha occ. eigenvalues -- -0.45869 -0.45294 -0.44116 -0.43143 -0.42042 Alpha occ. eigenvalues -- -0.41967 -0.40105 -0.38318 -0.37299 -0.36226 Alpha occ. eigenvalues -- -0.36019 -0.34217 -0.30266 -0.29070 -0.27066 Alpha occ. eigenvalues -- -0.26492 -0.23929 Alpha virt. eigenvalues -- -0.06769 -0.04789 0.02545 0.05125 0.07397 Alpha virt. eigenvalues -- 0.11568 0.11840 0.12083 0.13054 0.15458 Alpha virt. eigenvalues -- 0.15585 0.16492 0.16646 0.19169 0.19997 Alpha virt. eigenvalues -- 0.20968 0.23298 0.23551 0.23870 0.26468 Alpha virt. eigenvalues -- 0.28696 0.30760 0.33594 0.37799 0.41957 Alpha virt. eigenvalues -- 0.44010 0.47777 0.48633 0.61379 0.63783 Alpha virt. eigenvalues -- 0.65197 0.67898 0.68564 0.69336 0.72567 Alpha virt. eigenvalues -- 0.72669 0.74392 0.75286 0.75392 0.76451 Alpha virt. eigenvalues -- 0.78143 0.78705 0.81847 0.82891 0.86717 Alpha virt. eigenvalues -- 0.87914 0.88205 0.91478 0.92794 0.94248 Alpha virt. eigenvalues -- 0.98179 0.99245 1.00025 1.00303 1.02515 Alpha virt. eigenvalues -- 1.02548 1.05292 1.06030 1.07665 1.08423 Alpha virt. eigenvalues -- 1.10267 1.11514 1.19265 1.22243 1.25690 Alpha virt. eigenvalues -- 1.32849 1.34981 1.41954 1.45381 1.47312 Alpha virt. eigenvalues -- 1.49740 1.55185 1.56713 1.57827 1.61146 Alpha virt. eigenvalues -- 1.61239 1.66519 1.69302 1.72288 1.78770 Alpha virt. eigenvalues -- 1.81935 1.84252 2.09531 2.13035 2.21431 Alpha virt. eigenvalues -- 2.30501 2.87595 3.16379 3.33950 3.54144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.08704 -19.04106 -19.04054 -10.26596 -10.26492 1 1 C 1S 0.00010 0.00022 -0.00011 0.00264 -0.00451 2 2S 0.00024 0.00088 -0.00089 0.00225 -0.00328 3 2PX -0.00039 -0.00064 -0.00014 -0.00018 -0.00085 4 2PY 0.00122 0.00028 -0.00151 -0.00065 -0.00029 5 2PZ -0.00045 -0.00002 -0.00045 -0.00028 -0.00059 6 3S 0.00049 -0.02584 0.00073 -0.03848 0.01563 7 3PX -0.00289 -0.00513 0.00442 -0.01548 0.00729 8 3PY -0.00621 -0.01799 0.00778 -0.00308 -0.00136 9 3PZ -0.00330 -0.00817 0.00564 -0.01429 0.00681 10 2 C 1S 0.00010 -0.00022 -0.00011 -0.00264 -0.00451 11 2S 0.00024 -0.00088 -0.00089 -0.00225 -0.00328 12 2PX -0.00039 0.00064 -0.00014 0.00018 -0.00085 13 2PY -0.00122 0.00028 0.00151 -0.00065 0.00029 14 2PZ -0.00045 0.00002 -0.00045 0.00028 -0.00059 15 3S 0.00049 0.02584 0.00073 0.03848 0.01563 16 3PX -0.00289 0.00513 0.00442 0.01548 0.00729 17 3PY 0.00621 -0.01799 -0.00778 -0.00308 0.00136 18 3PZ -0.00330 0.00817 0.00564 0.01429 0.00681 19 3 O 1S 0.98280 0.00000 0.00348 0.00000 0.00010 20 2S 0.10783 0.00000 -0.00029 0.00000 0.00125 21 2PX -0.00265 0.00000 0.00063 0.00000 -0.00026 22 2PY 0.00000 0.00098 0.00000 0.00170 0.00000 23 2PZ -0.00295 0.00000 0.00056 0.00000 -0.00065 24 3S -0.06116 0.00000 0.00480 0.00000 0.00448 25 3PX 0.00857 0.00000 -0.00405 0.00000 -0.00103 26 3PY 0.00000 -0.00231 0.00000 -0.00110 0.00000 27 3PZ 0.00939 0.00000 -0.00356 0.00000 0.00088 28 4 H 1S -0.00128 0.00119 0.00144 -0.00018 -0.00066 29 2S -0.00249 0.00469 0.00468 0.00294 0.00257 30 5 H 1S -0.00128 -0.00119 0.00144 0.00018 -0.00066 31 2S -0.00249 -0.00469 0.00468 -0.00294 0.00257 32 6 C 1S -0.00058 0.00051 0.00018 0.69742 0.69656 33 2S -0.00161 0.00383 0.00063 0.08004 0.07308 34 2PX 0.00087 0.00112 0.00051 -0.00048 -0.00046 35 2PY -0.00140 0.00002 0.00158 -0.00142 0.00056 36 2PZ 0.00052 0.00061 0.00010 0.00048 0.00044 37 3S 0.01394 0.00791 0.01335 -0.05456 -0.03639 38 3PX 0.00307 0.01053 0.00710 0.02000 0.01021 39 3PY -0.01533 0.03230 0.02039 0.02837 0.00507 40 3PZ 0.00572 0.00733 0.00434 0.01317 0.00536 41 7 C 1S -0.00058 -0.00051 0.00018 -0.69739 0.69659 42 2S -0.00161 -0.00383 0.00063 -0.08003 0.07308 43 2PX 0.00087 -0.00112 0.00051 0.00048 -0.00046 44 2PY 0.00140 0.00002 -0.00158 -0.00142 -0.00056 45 2PZ 0.00052 -0.00061 0.00010 -0.00048 0.00044 46 3S 0.01394 -0.00791 0.01335 0.05456 -0.03639 47 3PX 0.00307 -0.01053 0.00710 -0.02000 0.01021 48 3PY 0.01533 0.03230 -0.02039 0.02837 -0.00507 49 3PZ 0.00572 -0.00733 0.00434 -0.01317 0.00536 50 8 O 1S -0.00258 0.69517 0.69495 0.00054 0.00021 51 2S -0.00081 0.07794 0.07625 0.00340 0.00052 52 2PX 0.00036 -0.00117 -0.00109 0.00054 0.00066 53 2PY -0.00031 -0.00320 -0.00312 0.00047 0.00055 54 2PZ 0.00048 -0.00066 -0.00069 0.00034 0.00032 55 3S 0.00353 -0.05354 -0.04589 -0.01535 -0.00157 56 3PX -0.00226 0.00496 0.00413 0.00034 -0.00080 57 3PY 0.00133 0.01328 0.01161 0.00715 0.00433 58 3PZ -0.00271 0.00276 0.00261 0.00009 -0.00010 59 9 O 1S -0.00258 -0.69515 0.69496 -0.00054 0.00021 60 2S -0.00081 -0.07794 0.07626 -0.00340 0.00052 61 2PX 0.00036 0.00117 -0.00109 -0.00054 0.00066 62 2PY 0.00031 -0.00320 0.00312 0.00047 -0.00055 63 2PZ 0.00048 0.00066 -0.00069 -0.00034 0.00032 64 3S 0.00353 0.05354 -0.04589 0.01535 -0.00157 65 3PX -0.00226 -0.00496 0.00413 -0.00034 -0.00080 66 3PY -0.00133 0.01328 -0.01161 0.00715 -0.00433 67 3PZ -0.00271 -0.00276 0.00261 -0.00009 -0.00010 68 10 C 1S 0.00000 -0.00007 0.00003 0.00087 -0.00019 69 2S 0.00008 -0.00054 0.00032 0.00026 0.00010 70 2PX 0.00009 -0.00048 0.00044 0.00095 -0.00086 71 2PY -0.00015 -0.00006 0.00020 0.00003 0.00038 72 2PZ -0.00011 -0.00018 0.00018 0.00036 -0.00025 73 3S 0.00094 0.00093 -0.00015 0.00611 -0.00349 74 3PX 0.00052 0.00254 -0.00168 -0.00189 0.00277 75 3PY 0.00174 0.00097 -0.00125 0.00526 -0.00367 76 3PZ 0.00189 0.00212 -0.00164 -0.00021 0.00101 77 11 C 1S 0.00000 0.00007 0.00003 -0.00087 -0.00019 78 2S 0.00008 0.00054 0.00032 -0.00026 0.00010 79 2PX 0.00009 0.00048 0.00044 -0.00095 -0.00086 80 2PY 0.00015 -0.00006 -0.00020 0.00003 -0.00038 81 2PZ -0.00011 0.00018 0.00018 -0.00036 -0.00025 82 3S 0.00094 -0.00093 -0.00015 -0.00611 -0.00349 83 3PX 0.00052 -0.00254 -0.00168 0.00189 0.00277 84 3PY -0.00174 0.00097 0.00125 0.00526 0.00367 85 3PZ 0.00189 -0.00212 -0.00164 0.00021 0.00101 86 12 C 1S 0.00014 0.00001 -0.00001 0.00337 -0.00224 87 2S 0.00108 -0.00008 0.00004 0.00400 -0.00216 88 2PX 0.00030 -0.00031 0.00012 0.00095 -0.00089 89 2PY 0.00003 0.00012 -0.00022 -0.00025 -0.00028 90 2PZ -0.00014 0.00029 -0.00028 -0.00072 0.00056 91 3S -0.00368 -0.00271 0.00169 -0.01705 0.00330 92 3PX -0.00041 0.00095 -0.00023 -0.00211 0.00103 93 3PY 0.00088 0.00052 -0.00007 -0.00578 0.00045 94 3PZ 0.00134 0.00053 -0.00015 0.00588 -0.00223 95 13 C 1S 0.00014 -0.00001 -0.00001 -0.00337 -0.00224 96 2S 0.00108 0.00008 0.00004 -0.00400 -0.00216 97 2PX 0.00030 0.00031 0.00012 -0.00095 -0.00089 98 2PY -0.00003 0.00012 0.00022 -0.00025 0.00028 99 2PZ -0.00014 -0.00029 -0.00028 0.00072 0.00056 100 3S -0.00368 0.00271 0.00169 0.01705 0.00330 101 3PX -0.00041 -0.00095 -0.00023 0.00211 0.00103 102 3PY -0.00088 0.00051 0.00007 -0.00578 -0.00045 103 3PZ 0.00134 -0.00053 -0.00015 -0.00588 -0.00223 104 14 H 1S -0.00004 0.00023 0.00003 -0.00038 -0.00055 105 2S 0.00138 -0.00073 -0.00089 -0.00166 -0.00097 106 15 H 1S -0.00004 -0.00023 0.00003 0.00038 -0.00055 107 2S 0.00138 0.00073 -0.00089 0.00166 -0.00097 108 16 C 1S -0.00001 0.00004 0.00002 -0.00040 -0.00058 109 2S -0.00001 0.00023 0.00008 -0.00072 -0.00071 110 2PX 0.00002 0.00002 -0.00010 0.00009 0.00010 111 2PY -0.00003 0.00004 0.00006 0.00003 0.00028 112 2PZ 0.00003 0.00013 0.00005 0.00004 0.00004 113 3S 0.00058 -0.00125 -0.00125 0.00522 0.00349 114 3PX -0.00003 -0.00072 0.00005 0.00214 0.00155 115 3PY 0.00049 -0.00107 -0.00077 -0.00107 0.00020 116 3PZ -0.00034 -0.00114 -0.00033 0.00184 0.00137 117 17 H 1S -0.00002 0.00014 0.00014 -0.00025 -0.00020 118 2S -0.00009 0.00009 0.00022 0.00033 0.00015 119 18 H 1S -0.00002 0.00006 0.00006 -0.00025 -0.00019 120 2S -0.00037 -0.00039 -0.00001 0.00073 0.00036 121 19 C 1S -0.00001 -0.00004 0.00002 0.00040 -0.00058 122 2S -0.00001 -0.00023 0.00008 0.00072 -0.00071 123 2PX 0.00002 -0.00002 -0.00010 -0.00009 0.00010 124 2PY 0.00003 0.00004 -0.00006 0.00003 -0.00028 125 2PZ 0.00003 -0.00013 0.00005 -0.00004 0.00004 126 3S 0.00058 0.00125 -0.00125 -0.00522 0.00349 127 3PX -0.00003 0.00072 0.00005 -0.00214 0.00155 128 3PY -0.00049 -0.00107 0.00077 -0.00107 -0.00020 129 3PZ -0.00034 0.00114 -0.00033 -0.00184 0.00137 130 20 H 1S -0.00002 -0.00014 0.00014 0.00025 -0.00020 131 2S -0.00009 -0.00009 0.00022 -0.00033 0.00015 132 21 H 1S -0.00002 -0.00006 0.00006 0.00025 -0.00019 133 2S -0.00037 0.00039 -0.00001 -0.00073 0.00036 134 22 H 1S 0.00040 -0.00033 0.00018 0.00075 -0.00048 135 2S -0.00001 0.00089 -0.00062 -0.00058 0.00050 136 23 H 1S 0.00040 0.00033 0.00018 -0.00075 -0.00048 137 2S -0.00001 -0.00089 -0.00062 0.00058 0.00050 6 7 8 9 10 O O O O O Eigenvalues -- -10.16715 -10.16620 -10.16526 -10.16419 -10.15349 1 1 C 1S 0.31809 -0.20047 -0.62127 0.66804 -0.00447 2 2S 0.04511 -0.02637 -0.07301 0.07342 -0.00044 3 2PX -0.00055 0.00058 -0.00049 -0.00013 -0.00107 4 2PY -0.00021 0.00008 -0.00158 -0.00074 -0.00001 5 2PZ 0.00229 -0.00111 -0.00140 0.00097 -0.00055 6 3S -0.07969 0.02560 0.08608 -0.04582 0.00303 7 3PX -0.00301 -0.00026 0.01264 -0.00512 0.00770 8 3PY -0.01928 -0.00430 0.02258 0.00461 0.00019 9 3PZ -0.02232 0.00645 0.01377 -0.00635 0.00676 10 2 C 1S -0.31812 -0.20045 0.62134 0.66797 0.00447 11 2S -0.04512 -0.02637 0.07301 0.07341 0.00044 12 2PX 0.00055 0.00058 0.00049 -0.00013 0.00107 13 2PY -0.00021 -0.00008 -0.00158 0.00074 -0.00001 14 2PZ -0.00229 -0.00111 0.00140 0.00097 0.00055 15 3S 0.07970 0.02560 -0.08609 -0.04581 -0.00303 16 3PX 0.00301 -0.00026 -0.01264 -0.00512 -0.00770 17 3PY -0.01928 0.00430 0.02257 -0.00461 0.00019 18 3PZ 0.02232 0.00645 -0.01377 -0.00635 -0.00676 19 3 O 1S 0.00000 -0.00003 0.00000 0.00006 0.00000 20 2S 0.00000 0.00002 0.00000 0.00000 0.00000 21 2PX 0.00000 -0.00020 0.00000 0.00017 0.00000 22 2PY 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0.00102 0.00125 -0.00243 0.00049 43 2PX -0.00146 0.00031 0.00028 0.00054 0.00017 44 2PY 0.00013 0.00011 0.00011 -0.00037 -0.00017 45 2PZ -0.00060 0.00002 0.00011 0.00073 0.00012 46 3S 0.02133 -0.00983 -0.02349 0.01859 -0.00705 47 3PX -0.00893 0.00491 0.00845 -0.00837 0.00275 48 3PY 0.00873 -0.00341 -0.00696 0.00580 -0.00028 49 3PZ -0.00513 0.00330 0.00683 -0.00716 0.00240 50 8 O 1S 0.00004 0.00004 0.00003 -0.00003 0.00002 51 2S 0.00037 0.00044 0.00019 -0.00045 0.00015 52 2PX 0.00015 -0.00001 -0.00020 -0.00002 -0.00004 53 2PY -0.00001 -0.00006 0.00002 0.00013 -0.00001 54 2PZ 0.00008 -0.00003 -0.00014 -0.00003 -0.00009 55 3S -0.00219 -0.00152 -0.00006 0.00170 -0.00074 56 3PX -0.00108 -0.00032 0.00150 0.00077 0.00050 57 3PY 0.00022 0.00033 0.00043 -0.00033 0.00019 58 3PZ -0.00059 -0.00016 0.00117 0.00075 0.00056 59 9 O 1S -0.00004 0.00004 -0.00003 -0.00003 -0.00002 60 2S -0.00037 0.00044 -0.00019 -0.00045 -0.00015 61 2PX -0.00015 -0.00001 0.00020 -0.00002 0.00004 62 2PY -0.00001 0.00006 0.00002 -0.00013 -0.00001 63 2PZ -0.00008 -0.00003 0.00014 -0.00003 0.00009 64 3S 0.00219 -0.00152 0.00006 0.00170 0.00074 65 3PX 0.00108 -0.00032 -0.00150 0.00077 -0.00050 66 3PY 0.00022 -0.00033 0.00043 0.00033 0.00019 67 3PZ 0.00059 -0.00016 -0.00117 0.00075 -0.00056 68 10 C 1S -0.62216 0.66775 -0.31604 0.19876 -0.01447 69 2S -0.07802 0.07680 -0.03258 0.01850 0.00001 70 2PX -0.00074 0.00058 0.00027 -0.00054 0.00044 71 2PY -0.00283 0.00059 -0.00007 -0.00075 -0.00009 72 2PZ 0.00116 -0.00056 0.00006 0.00051 0.00041 73 3S 0.09137 -0.06718 0.02152 -0.00727 -0.01807 74 3PX 0.00152 -0.00102 -0.00453 0.00343 0.00948 75 3PY 0.02753 -0.00829 0.00206 0.00263 -0.00897 76 3PZ 0.00302 -0.00055 0.00237 -0.00280 0.00668 77 11 C 1S 0.62220 0.66771 0.31607 0.19874 0.01447 78 2S 0.07803 0.07680 0.03258 0.01850 -0.00001 79 2PX 0.00074 0.00058 -0.00027 -0.00054 -0.00044 80 2PY -0.00283 -0.00059 -0.00007 0.00075 -0.00009 81 2PZ -0.00116 -0.00056 -0.00006 0.00051 -0.00041 82 3S -0.09138 -0.06717 -0.02152 -0.00727 0.01807 83 3PX -0.00152 -0.00102 0.00453 0.00343 -0.00948 84 3PY 0.02753 0.00829 0.00206 -0.00263 -0.00897 85 3PZ -0.00302 -0.00055 -0.00237 -0.00280 -0.00668 86 12 C 1S 0.00958 -0.01837 0.01162 -0.01237 0.01320 87 2S 0.00356 -0.00493 0.00290 -0.00270 0.00211 88 2PX -0.00048 0.00070 -0.00045 0.00014 -0.00046 89 2PY -0.00105 -0.00010 -0.00064 0.00007 -0.00027 90 2PZ 0.00000 0.00102 -0.00104 0.00126 -0.00075 91 3S -0.04079 0.02007 -0.01023 0.00294 0.00215 92 3PX 0.01187 -0.00483 0.00367 -0.00084 -0.00031 93 3PY 0.00064 -0.00319 -0.00047 -0.00046 0.00420 94 3PZ 0.02252 -0.01025 0.00503 -0.00150 0.00117 95 13 C 1S -0.00958 -0.01837 -0.01162 -0.01237 -0.01320 96 2S -0.00356 -0.00493 -0.00290 -0.00270 -0.00211 97 2PX 0.00048 0.00070 0.00045 0.00014 0.00046 98 2PY -0.00105 0.00010 -0.00064 -0.00007 -0.00027 99 2PZ 0.00000 0.00102 0.00104 0.00126 0.00075 100 3S 0.04079 0.02006 0.01023 0.00294 -0.00215 101 3PX -0.01187 -0.00483 -0.00367 -0.00084 0.00031 102 3PY 0.00064 0.00319 -0.00047 0.00046 0.00420 103 3PZ -0.02252 -0.01025 -0.00503 -0.00150 -0.00117 104 14 H 1S -0.00068 -0.00045 -0.00089 -0.00090 -0.00012 105 2S 0.00305 0.00901 0.00248 0.00315 0.00187 106 15 H 1S 0.00068 -0.00045 0.00089 -0.00090 0.00012 107 2S -0.00305 0.00901 -0.00248 0.00315 -0.00187 108 16 C 1S -0.01187 -0.02121 -0.01092 -0.01271 0.69801 109 2S -0.00414 -0.00423 -0.00195 -0.00193 0.08479 110 2PX 0.00134 0.00009 -0.00039 -0.00088 0.00044 111 2PY -0.00021 0.00059 -0.00025 0.00002 0.00026 112 2PZ 0.00011 -0.00019 -0.00010 0.00016 0.00025 113 3S 0.03268 0.01553 0.00696 0.00217 -0.09526 114 3PX 0.01029 0.00686 0.00339 0.00147 -0.00699 115 3PY -0.00367 0.00209 0.00097 0.00061 0.01358 116 3PZ 0.01210 0.00542 0.00246 -0.00079 -0.00549 117 17 H 1S -0.00191 -0.00081 -0.00064 -0.00029 0.00177 118 2S 0.00006 0.00078 0.00156 0.00181 0.01077 119 18 H 1S -0.00071 -0.00065 -0.00016 0.00004 0.00160 120 2S 0.00180 0.00083 -0.00040 -0.00186 0.01053 121 19 C 1S 0.01186 -0.02121 0.01092 -0.01271 -0.69799 122 2S 0.00414 -0.00423 0.00195 -0.00193 -0.08478 123 2PX -0.00134 0.00009 0.00039 -0.00088 -0.00044 124 2PY -0.00021 -0.00059 -0.00025 -0.00002 0.00026 125 2PZ -0.00011 -0.00019 0.00010 0.00016 -0.00025 126 3S -0.03268 0.01553 -0.00696 0.00217 0.09526 127 3PX -0.01029 0.00686 -0.00339 0.00147 0.00699 128 3PY -0.00367 -0.00209 0.00097 -0.00061 0.01358 129 3PZ -0.01210 0.00542 -0.00246 -0.00079 0.00549 130 20 H 1S 0.00191 -0.00081 0.00064 -0.00029 -0.00177 131 2S -0.00006 0.00078 -0.00156 0.00181 -0.01077 132 21 H 1S 0.00071 -0.00065 0.00016 0.00004 -0.00160 133 2S -0.00180 0.00083 0.00040 -0.00186 -0.01053 134 22 H 1S -0.00016 -0.00056 -0.00010 -0.00004 0.00010 135 2S -0.00415 0.00246 -0.00096 0.00027 -0.00023 136 23 H 1S 0.00016 -0.00056 0.00010 -0.00004 -0.00010 137 2S 0.00415 0.00246 0.00096 0.00027 0.00023 11 12 13 14 15 O O O O O Eigenvalues -- -10.15267 -10.14635 -10.14507 -1.11497 -1.07059 1 1 C 1S 0.00602 -0.00613 0.00677 -0.02535 0.00942 2 2S 0.00045 -0.00015 0.00026 0.02602 -0.01043 3 2PX 0.00079 0.00034 -0.00011 0.02092 -0.00687 4 2PY 0.00001 -0.00008 -0.00007 0.00684 0.01007 5 2PZ 0.00022 0.00081 -0.00098 0.01786 -0.00574 6 3S -0.00119 0.00336 -0.00282 0.02831 0.07495 7 3PX -0.00278 -0.00049 -0.00067 0.00078 0.02140 8 3PY 0.00009 -0.00048 0.00044 0.00166 0.04552 9 3PZ -0.00213 -0.00036 -0.00003 0.00173 0.02524 10 2 C 1S 0.00602 0.00613 0.00677 -0.02535 -0.00942 11 2S 0.00045 0.00015 0.00026 0.02602 0.01043 12 2PX 0.00079 -0.00034 -0.00011 0.02092 0.00687 13 2PY -0.00001 -0.00008 0.00007 -0.00684 0.01007 14 2PZ 0.00022 -0.00081 -0.00098 0.01786 0.00574 15 3S -0.00119 -0.00336 -0.00282 0.02831 -0.07495 16 3PX -0.00278 0.00049 -0.00067 0.00078 -0.02140 17 3PY -0.00009 -0.00048 -0.00044 -0.00166 0.04552 18 3PZ -0.00213 0.00036 -0.00003 0.00173 -0.02524 19 3 O 1S 0.00001 0.00000 0.00016 -0.15882 0.00000 20 2S 0.00004 0.00000 0.00128 0.14328 0.00000 21 2PX -0.00002 0.00000 -0.00012 -0.05199 0.00000 22 2PY 0.00000 0.00034 0.00000 0.00000 0.03470 23 2PZ 0.00000 0.00000 -0.00016 -0.05877 0.00000 24 3S -0.00036 0.00000 -0.00568 0.48657 0.00000 25 3PX 0.00027 0.00000 0.00204 -0.05880 0.00000 26 3PY 0.00000 -0.00348 0.00000 0.00000 0.03423 27 3PZ 0.00023 0.00000 0.00114 -0.06944 0.00000 28 4 H 1S 0.00002 0.00009 -0.00009 0.00547 0.00137 29 2S -0.00228 0.00142 0.00098 -0.00416 -0.01178 30 5 H 1S 0.00002 -0.00009 -0.00009 0.00547 -0.00137 31 2S -0.00228 -0.00141 0.00098 -0.00416 0.01178 32 6 C 1S 0.00038 0.00249 0.00183 -0.09740 -0.09285 33 2S -0.00058 -0.00292 -0.00200 0.11321 0.09203 34 2PX 0.00004 0.00121 0.00114 0.03568 0.04161 35 2PY -0.00008 0.00079 0.00062 0.00222 0.11350 36 2PZ 0.00009 -0.00062 -0.00058 0.03185 0.02694 37 3S 0.00369 0.00848 0.00593 0.09662 0.12810 38 3PX -0.00150 -0.00332 -0.00323 -0.01948 -0.04500 39 3PY -0.00066 -0.00442 -0.00317 -0.01705 -0.10169 40 3PZ -0.00133 0.00309 0.00213 -0.01407 -0.03178 41 7 C 1S 0.00038 -0.00249 0.00183 -0.09740 0.09285 42 2S -0.00058 0.00292 -0.00200 0.11321 -0.09203 43 2PX 0.00004 -0.00121 0.00114 0.03568 -0.04161 44 2PY 0.00008 0.00079 -0.00062 -0.00222 0.11350 45 2PZ 0.00009 0.00062 -0.00058 0.03185 -0.02694 46 3S 0.00369 -0.00848 0.00593 0.09662 -0.12810 47 3PX -0.00150 0.00332 -0.00323 -0.01948 0.04500 48 3PY 0.00066 -0.00442 0.00317 0.01705 -0.10169 49 3PZ -0.00133 -0.00309 0.00213 -0.01407 0.03178 50 8 O 1S 0.00000 0.00002 0.00001 -0.08547 -0.14734 51 2S 0.00002 0.00021 0.00011 0.08024 0.13416 52 2PX -0.00001 -0.00022 -0.00019 -0.02123 -0.03764 53 2PY 0.00000 -0.00010 -0.00007 -0.06477 -0.10074 54 2PZ -0.00006 0.00028 0.00025 -0.01209 -0.02304 55 3S -0.00008 -0.00019 0.00010 0.25732 0.48735 56 3PX 0.00020 0.00100 0.00089 -0.01648 -0.03760 57 3PY 0.00005 0.00079 0.00047 -0.06599 -0.10442 58 3PZ 0.00032 -0.00127 -0.00105 -0.00793 -0.02156 59 9 O 1S 0.00000 -0.00002 0.00001 -0.08547 0.14734 60 2S 0.00002 -0.00021 0.00011 0.08024 -0.13416 61 2PX -0.00001 0.00022 -0.00019 -0.02123 0.03764 62 2PY 0.00000 -0.00010 0.00007 0.06477 -0.10074 63 2PZ -0.00006 -0.00028 0.00025 -0.01209 0.02304 64 3S -0.00008 0.00019 0.00010 0.25732 -0.48735 65 3PX 0.00020 -0.00100 0.00089 -0.01648 0.03760 66 3PY -0.00005 0.00079 -0.00047 0.06599 -0.10442 67 3PZ 0.00032 0.00127 -0.00105 -0.00793 0.02156 68 10 C 1S 0.02306 -0.01374 0.02154 -0.00179 0.00130 69 2S 0.00079 0.00050 -0.00070 0.00343 -0.00181 70 2PX 0.00050 -0.00035 -0.00022 0.00222 -0.00103 71 2PY -0.00071 0.00027 -0.00153 0.00099 0.00000 72 2PZ 0.00041 0.00022 -0.00154 -0.00020 0.00025 73 3S 0.01105 -0.02612 0.01729 -0.00169 -0.00198 74 3PX -0.00883 -0.00269 0.00296 -0.00271 -0.00545 75 3PY 0.00518 -0.01312 0.00913 -0.00091 -0.00487 76 3PZ -0.00726 -0.00815 0.00862 -0.00053 -0.00555 77 11 C 1S 0.02306 0.01375 0.02154 -0.00179 -0.00130 78 2S 0.00079 -0.00050 -0.00070 0.00343 0.00181 79 2PX 0.00050 0.00035 -0.00022 0.00222 0.00103 80 2PY 0.00071 0.00027 0.00153 -0.00099 0.00000 81 2PZ 0.00041 -0.00022 -0.00154 -0.00020 -0.00025 82 3S 0.01104 0.02612 0.01729 -0.00169 0.00198 83 3PX -0.00883 0.00269 0.00296 -0.00271 0.00545 84 3PY -0.00518 -0.01312 -0.00913 0.00091 -0.00487 85 3PZ -0.00726 0.00815 0.00862 -0.00053 0.00555 86 12 C 1S -0.01863 -0.69725 0.69655 -0.00249 0.00025 87 2S -0.00297 -0.08188 0.07545 0.00245 -0.00363 88 2PX 0.00075 -0.00026 0.00068 0.00137 -0.00078 89 2PY -0.00007 -0.00144 -0.00067 0.00076 0.00063 90 2PZ 0.00081 0.00162 -0.00102 -0.00197 0.00087 91 3S 0.00359 0.09560 -0.04686 0.00630 0.01958 92 3PX -0.00076 -0.00533 0.00071 0.00071 0.00116 93 3PY -0.00159 0.02118 0.00563 -0.00125 0.00462 94 3PZ -0.00172 -0.01957 0.00757 -0.00180 -0.00430 95 13 C 1S -0.01863 0.69729 0.69651 -0.00249 -0.00025 96 2S -0.00297 0.08188 0.07544 0.00245 0.00363 97 2PX 0.00075 0.00026 0.00068 0.00137 0.00078 98 2PY 0.00007 -0.00144 0.00067 -0.00076 0.00063 99 2PZ 0.00081 -0.00162 -0.00102 -0.00197 -0.00087 100 3S 0.00359 -0.09560 -0.04685 0.00630 -0.01958 101 3PX -0.00076 0.00533 0.00071 0.00071 -0.00116 102 3PY 0.00159 0.02118 -0.00563 0.00125 0.00462 103 3PZ -0.00172 0.01957 0.00756 -0.00180 0.00430 104 14 H 1S -0.00060 -0.00006 -0.00036 0.00113 0.00025 105 2S 0.00268 0.00230 0.00341 0.00073 0.00647 106 15 H 1S -0.00060 0.00006 -0.00036 0.00113 -0.00025 107 2S 0.00268 -0.00230 0.00341 0.00073 -0.00647 108 16 C 1S 0.69676 0.01290 0.01777 -0.00052 -0.00030 109 2S 0.07920 0.00127 0.00132 0.00062 -0.00030 110 2PX 0.00006 -0.00044 -0.00041 0.00062 0.00016 111 2PY -0.00039 -0.00026 -0.00003 -0.00005 0.00008 112 2PZ 0.00006 -0.00089 -0.00095 0.00010 -0.00014 113 3S -0.05614 -0.00628 -0.00137 0.00026 0.00342 114 3PX -0.00285 -0.00177 -0.00055 0.00003 0.00180 115 3PY -0.00739 0.00259 0.00067 -0.00040 0.00278 116 3PZ -0.00236 0.00132 0.00093 0.00025 0.00214 117 17 H 1S -0.00041 -0.00019 -0.00025 0.00023 -0.00011 118 2S 0.01172 -0.00055 -0.00026 -0.00050 -0.00049 119 18 H 1S -0.00055 0.00031 -0.00006 0.00016 0.00008 120 2S 0.01185 0.00160 0.00142 0.00063 0.00015 121 19 C 1S 0.69678 -0.01290 0.01777 -0.00052 0.00030 122 2S 0.07920 -0.00127 0.00132 0.00062 0.00030 123 2PX 0.00006 0.00044 -0.00041 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-0.00010 -0.00002 0.00009 0.00000 0.00000 124 2PY 0.00015 0.00007 -0.00029 0.00000 0.00007 125 2PZ -0.00002 -0.00015 0.00019 0.00000 0.00000 126 3S -0.00051 -0.00118 -0.00037 0.00002 0.00065 127 3PX -0.00026 -0.00008 0.00032 0.00000 0.00009 128 3PY 0.00206 0.00026 -0.00187 0.00009 0.00182 129 3PZ 0.00096 -0.00079 0.00074 0.00000 0.00005 130 20 H 1S 0.00002 -0.00002 0.00000 0.00000 0.00000 131 2S 0.00064 -0.00031 -0.00012 0.00000 -0.00003 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00003 0.00005 -0.00018 0.00000 -0.00006 134 22 H 1S -0.00017 -0.00337 -0.00025 0.00000 0.00000 135 2S -0.00095 -0.00892 -0.00116 0.00000 -0.00005 136 23 H 1S 0.02346 0.01845 0.03293 0.00000 -0.00060 137 2S 0.02107 0.01797 0.03243 -0.00056 -0.00274 106 107 108 109 110 106 15 H 1S 0.18752 107 2S 0.08796 0.11999 108 16 C 1S 0.00000 0.00000 2.03965 109 2S 0.00000 0.00001 0.02758 0.10637 110 2PX 0.00000 0.00000 0.00000 0.00000 0.29656 111 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00002 0.00065 -0.08920 0.17776 0.00000 114 3PX 0.00000 0.00009 0.00000 0.00000 0.11377 115 3PY 0.00009 0.00182 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 117 17 H 1S 0.00000 0.00000 -0.00091 0.00896 0.04563 118 2S 0.00000 -0.00003 0.00212 0.00249 0.03488 119 18 H 1S 0.00000 0.00000 -0.00095 0.00938 0.00016 120 2S 0.00000 -0.00006 0.00201 0.00371 0.00011 121 19 C 1S 0.00000 0.00016 0.00000 -0.00003 0.00000 122 2S -0.00001 -0.00077 -0.00003 0.00059 0.00000 123 2PX -0.00003 -0.00115 0.00000 0.00000 0.00012 124 2PY -0.00005 -0.00205 -0.00024 0.00473 0.00000 125 2PZ -0.00001 -0.00040 0.00000 0.00000 0.00000 126 3S -0.00281 -0.01273 0.00200 0.00253 0.00000 127 3PX -0.00193 -0.00498 0.00000 0.00000 -0.00100 128 3PY -0.00197 -0.00753 0.00105 0.00781 0.00000 129 3PZ -0.00063 -0.00133 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 -0.00016 0.00000 -0.00001 -0.00002 131 2S -0.00005 -0.00058 0.00012 -0.00070 -0.00070 132 21 H 1S 0.00000 -0.00028 0.00000 -0.00001 0.00000 133 2S -0.00023 -0.00076 0.00011 -0.00066 -0.00001 134 22 H 1S 0.00000 -0.00060 0.00000 0.00000 0.00000 135 2S -0.00056 -0.00274 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00005 0.00000 0.00001 0.00004 111 112 113 114 115 111 2PY 0.28727 112 2PZ 0.00000 0.30384 113 3S 0.00000 0.00000 0.93940 114 3PX 0.00000 0.00000 0.00000 0.16310 115 3PY 0.10741 0.00000 0.00000 0.00000 0.15543 116 3PZ 0.00000 0.12107 0.00000 0.00000 0.00000 117 17 H 1S 0.00578 0.01020 0.05967 0.06014 0.00774 118 2S 0.00412 0.00728 0.01957 0.06724 0.00830 119 18 H 1S 0.00749 0.05526 0.05626 0.00039 0.00929 120 2S 0.00551 0.04200 0.01049 0.00040 0.01024 121 19 C 1S -0.00024 0.00000 0.00200 0.00000 0.00105 122 2S 0.00473 0.00000 0.00253 0.00000 0.00781 123 2PX 0.00000 0.00000 0.00000 -0.00100 0.00000 124 2PY 0.03642 0.00000 0.03314 0.00000 0.04389 125 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 126 3S 0.03314 0.00000 -0.06191 0.00000 0.03082 127 3PX 0.00000 0.00000 0.00000 -0.00598 0.00000 128 3PY 0.04389 0.00000 0.03082 0.00000 0.04398 129 3PZ 0.00000 -0.00148 0.00000 0.00000 0.00000 130 20 H 1S -0.00007 -0.00001 -0.00270 -0.00101 -0.00329 131 2S -0.00301 -0.00023 -0.01164 -0.00355 -0.01062 132 21 H 1S -0.00006 -0.00002 -0.00216 -0.00002 -0.00348 133 2S -0.00291 -0.00086 -0.00855 -0.00010 -0.01071 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00001 0.00001 -0.00003 136 23 H 1S 0.00000 0.00000 0.00003 0.00006 0.00000 137 2S 0.00000 0.00004 0.00077 0.00103 0.00005 116 117 118 119 120 116 3PZ 0.17968 117 17 H 1S 0.01598 0.18364 118 2S 0.01649 0.09586 0.14250 119 18 H 1S 0.07308 -0.00022 -0.00576 0.18619 120 2S 0.08210 -0.00605 -0.01792 0.09905 0.14992 121 19 C 1S 0.00000 0.00000 0.00012 0.00000 0.00011 122 2S 0.00000 -0.00001 -0.00070 -0.00001 -0.00066 123 2PX 0.00000 -0.00002 -0.00070 0.00000 -0.00001 124 2PY 0.00000 -0.00007 -0.00301 -0.00006 -0.00291 125 2PZ -0.00148 -0.00001 -0.00023 -0.00002 -0.00086 126 3S 0.00000 -0.00270 -0.01164 -0.00216 -0.00855 127 3PX 0.00000 -0.00101 -0.00355 -0.00002 -0.00010 128 3PY 0.00000 -0.00329 -0.01062 -0.00348 -0.01071 129 3PZ -0.00888 -0.00047 -0.00167 -0.00118 -0.00465 130 20 H 1S -0.00047 -0.00001 -0.00113 0.00000 0.00018 131 2S -0.00167 -0.00113 -0.00523 0.00017 0.00234 132 21 H 1S -0.00118 0.00000 0.00017 -0.00001 -0.00087 133 2S -0.00464 0.00018 0.00234 -0.00087 -0.00454 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00003 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 137 2S 0.00097 0.00000 -0.00005 0.00000 -0.00005 121 122 123 124 125 121 19 C 1S 2.03965 122 2S 0.02758 0.10637 123 2PX 0.00000 0.00000 0.29656 124 2PY 0.00000 0.00000 0.00000 0.28727 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.30384 126 3S -0.08920 0.17776 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.11377 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.10741 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.12107 130 20 H 1S -0.00091 0.00896 0.04563 0.00578 0.01020 131 2S 0.00212 0.00249 0.03488 0.00412 0.00728 132 21 H 1S -0.00095 0.00938 0.00016 0.00749 0.05526 133 2S 0.00201 0.00371 0.00011 0.00551 0.04200 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00004 0.00000 0.00004 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.93940 127 3PX 0.00000 0.16310 128 3PY 0.00000 0.00000 0.15543 129 3PZ 0.00000 0.00000 0.00000 0.17968 130 20 H 1S 0.05967 0.06014 0.00774 0.01598 0.18364 131 2S 0.01957 0.06724 0.00830 0.01649 0.09586 132 21 H 1S 0.05626 0.00039 0.00929 0.07308 -0.00022 133 2S 0.01049 0.00040 0.01024 0.08210 -0.00605 134 22 H 1S 0.00003 0.00006 0.00000 0.00005 0.00000 135 2S 0.00077 0.00103 0.00005 0.00097 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00001 0.00001 -0.00003 -0.00003 0.00000 131 132 133 134 135 131 2S 0.14250 132 21 H 1S -0.00576 0.18619 133 2S -0.01792 0.09905 0.14992 134 22 H 1S 0.00000 0.00000 0.00000 0.18761 135 2S -0.00005 0.00000 -0.00005 0.08661 0.10834 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00050 137 2S 0.00000 0.00000 0.00000 -0.00050 -0.00238 136 137 136 23 H 1S 0.18761 137 2S 0.08661 0.10834 Gross orbital populations: 1 1 1 C 1S 1.98813 2 2S 0.38773 3 2PX 0.50810 4 2PY 0.62291 5 2PZ 0.52739 6 3S 0.99923 7 3PX 0.44801 8 3PY 0.30348 9 3PZ 0.47969 10 2 C 1S 1.98813 11 2S 0.38773 12 2PX 0.50810 13 2PY 0.62291 14 2PZ 0.52739 15 3S 0.99923 16 3PX 0.44801 17 3PY 0.30348 18 3PZ 0.47969 19 3 O 1S 1.98597 20 2S 0.42798 21 2PX 0.76398 22 2PY 0.59529 23 2PZ 0.74794 24 3S 1.54287 25 3PX 0.89390 26 3PY 0.66404 27 3PZ 0.88506 28 4 H 1S 0.47191 29 2S 0.30392 30 5 H 1S 0.47191 31 2S 0.30392 32 6 C 1S 1.98579 33 2S 0.42665 34 2PX 0.51130 35 2PY 0.58669 36 2PZ 0.49016 37 3S 0.59405 38 3PX 0.35898 39 3PY 0.00120 40 3PZ 0.38566 41 7 C 1S 1.98579 42 2S 0.42665 43 2PX 0.51130 44 2PY 0.58669 45 2PZ 0.49016 46 3S 0.59405 47 3PX 0.35898 48 3PY 0.00120 49 3PZ 0.38566 50 8 O 1S 1.98635 51 2S 0.43811 52 2PX 0.71650 53 2PY 0.69559 54 2PZ 0.70460 55 3S 1.56277 56 3PX 0.80456 57 3PY 0.76022 58 3PZ 0.80105 59 9 O 1S 1.98635 60 2S 0.43811 61 2PX 0.71650 62 2PY 0.69559 63 2PZ 0.70460 64 3S 1.56277 65 3PX 0.80456 66 3PY 0.76022 67 3PZ 0.80105 68 10 C 1S 1.98808 69 2S 0.39178 70 2PX 0.48547 71 2PY 0.58853 72 2PZ 0.54158 73 3S 0.99569 74 3PX 0.41211 75 3PY 0.43746 76 3PZ 0.34800 77 11 C 1S 1.98808 78 2S 0.39178 79 2PX 0.48547 80 2PY 0.58853 81 2PZ 0.54158 82 3S 0.99569 83 3PX 0.41211 84 3PY 0.43746 85 3PZ 0.34800 86 12 C 1S 1.98670 87 2S 0.40056 88 2PX 0.49717 89 2PY 0.61727 90 2PZ 0.56566 91 3S 0.92023 92 3PX 0.50981 93 3PY 0.29434 94 3PZ 0.38320 95 13 C 1S 1.98670 96 2S 0.40056 97 2PX 0.49717 98 2PY 0.61727 99 2PZ 0.56566 100 3S 0.92023 101 3PX 0.50981 102 3PY 0.29435 103 3PZ 0.38320 104 14 H 1S 0.47521 105 2S 0.30525 106 15 H 1S 0.47521 107 2S 0.30525 108 16 C 1S 1.98772 109 2S 0.36314 110 2PX 0.55838 111 2PY 0.54008 112 2PZ 0.57087 113 3S 1.09362 114 3PX 0.43735 115 3PY 0.37420 116 3PZ 0.47369 117 17 H 1S 0.46838 118 2S 0.30524 119 18 H 1S 0.47448 120 2S 0.32342 121 19 C 1S 1.98772 122 2S 0.36314 123 2PX 0.55838 124 2PY 0.54008 125 2PZ 0.57087 126 3S 1.09362 127 3PX 0.43735 128 3PY 0.37420 129 3PZ 0.47369 130 20 H 1S 0.46838 131 2S 0.30524 132 21 H 1S 0.47448 133 2S 0.32342 134 22 H 1S 0.47511 135 2S 0.30594 136 23 H 1S 0.47511 137 2S 0.30594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.943984 0.167018 -0.098200 -0.032317 0.379623 -0.044375 2 C 0.167018 5.943985 -0.098200 0.379623 -0.032317 0.061145 3 O -0.098200 -0.098200 8.414234 0.001480 0.001480 0.182475 4 H -0.032317 0.379623 0.001480 0.457454 -0.001024 -0.028615 5 H 0.379623 -0.032317 0.001480 -0.001024 0.457454 0.003728 6 C -0.044375 0.061145 0.182475 -0.028615 0.003728 4.712557 7 C 0.061145 -0.044374 0.182475 0.003728 -0.028615 -0.079657 8 O 0.003513 -0.080246 -0.041433 -0.001062 -0.000005 0.557301 9 O -0.080246 0.003513 -0.041433 -0.000005 -0.001062 -0.000752 10 C 0.041404 -0.009536 -0.001364 0.000644 -0.007548 0.000282 11 C -0.009536 0.041404 -0.001364 -0.007548 0.000644 -0.011022 12 C -0.010765 -0.022771 0.003651 0.000086 0.000331 0.001534 13 C -0.022771 -0.010765 0.003651 0.000331 0.000086 -0.017901 14 H 0.000592 -0.010122 0.000045 0.000120 -0.000009 0.002067 15 H -0.010122 0.000592 0.000045 -0.000009 0.000120 -0.000034 16 C -0.005487 -0.019049 -0.000005 -0.000605 -0.000281 0.000262 17 H 0.000068 0.001316 0.000000 0.000011 0.000006 -0.000021 18 H 0.000850 -0.002777 0.000000 0.003978 -0.000154 0.000074 19 C -0.019048 -0.005487 -0.000005 -0.000281 -0.000605 0.000044 20 H 0.001316 0.000068 0.000000 0.000006 0.000011 0.000001 21 H -0.002777 0.000850 0.000000 -0.000154 0.003978 0.000004 22 H 0.001038 -0.000231 -0.000249 0.000000 -0.000011 0.000042 23 H -0.000231 0.001038 -0.000249 -0.000011 0.000000 0.001345 7 8 9 10 11 12 1 C 0.061145 0.003513 -0.080246 0.041404 -0.009536 -0.010765 2 C -0.044374 -0.080246 0.003513 -0.009536 0.041404 -0.022771 3 O 0.182475 -0.041433 -0.041433 -0.001364 -0.001364 0.003651 4 H 0.003728 -0.001062 -0.000005 0.000644 -0.007548 0.000086 5 H -0.028615 -0.000005 -0.001062 -0.007548 0.000644 0.000331 6 C -0.079657 0.557301 -0.000752 0.000282 -0.011022 0.001534 7 C 4.712557 -0.000752 0.557301 -0.011022 0.000282 -0.017901 8 O -0.000752 8.033647 -0.000001 0.000004 -0.002173 0.000104 9 O 0.557301 -0.000001 8.033647 -0.002173 0.000004 -0.002219 10 C -0.011022 0.000004 -0.002173 5.358239 -0.038399 0.452386 11 C 0.000282 -0.002173 0.000004 -0.038399 5.358239 -0.090790 12 C -0.017901 0.000104 -0.002219 0.452386 -0.090790 5.220910 13 C 0.001534 -0.002219 0.000104 -0.090790 0.452385 0.411004 14 H -0.000034 0.002594 0.000000 0.000071 0.379967 0.004411 15 H 0.002067 0.000000 0.002594 0.379967 0.000071 -0.041129 16 C 0.000044 0.000022 0.000000 -0.049614 0.288744 -0.007675 17 H 0.000001 0.000000 0.000000 0.003118 -0.047982 0.000371 18 H 0.000004 0.000002 0.000000 0.002741 -0.041689 -0.000113 19 C 0.000262 0.000000 0.000022 0.288744 -0.049614 -0.081617 20 H -0.000021 0.000000 0.000000 -0.047982 0.003118 -0.001566 21 H 0.000074 0.000000 0.000002 -0.041689 0.002741 0.004025 22 H 0.001345 0.000001 0.000449 -0.042611 0.003833 0.390920 23 H 0.000042 0.000449 0.000001 0.003833 -0.042611 -0.038239 13 14 15 16 17 18 1 C -0.022771 0.000592 -0.010122 -0.005487 0.000068 0.000850 2 C -0.010765 -0.010122 0.000592 -0.019049 0.001316 -0.002777 3 O 0.003651 0.000045 0.000045 -0.000005 0.000000 0.000000 4 H 0.000331 0.000120 -0.000009 -0.000605 0.000011 0.003978 5 H 0.000086 -0.000009 0.000120 -0.000281 0.000006 -0.000154 6 C -0.017901 0.002067 -0.000034 0.000262 -0.000021 0.000074 7 C 0.001534 -0.000034 0.002067 0.000044 0.000001 0.000004 8 O -0.002219 0.002594 0.000000 0.000022 0.000000 0.000002 9 O 0.000104 0.000000 0.002594 0.000000 0.000000 0.000000 10 C -0.090790 0.000071 0.379967 -0.049614 0.003118 0.002741 11 C 0.452385 0.379967 0.000071 0.288744 -0.047982 -0.041689 12 C 0.411004 0.004411 -0.041129 -0.007675 0.000371 -0.000113 13 C 5.220911 -0.041129 0.004411 -0.081617 -0.001566 0.004025 14 H -0.041129 0.483426 0.000000 -0.038240 -0.000799 -0.001271 15 H 0.004411 0.000000 0.483426 0.002807 -0.000033 -0.000059 16 C -0.081617 -0.038240 0.002807 5.388085 0.375678 0.366951 17 H -0.001566 -0.000799 -0.000033 0.375678 0.517868 -0.029948 18 H 0.004025 -0.001271 -0.000059 0.366951 -0.029948 0.534214 19 C -0.007675 0.002807 -0.038240 0.250859 -0.039583 -0.035265 20 H 0.000371 -0.000033 -0.000799 -0.039583 -0.007506 0.002682 21 H -0.000113 -0.000059 -0.001271 -0.035265 0.002682 -0.006292 22 H -0.038239 -0.000047 -0.003905 -0.000040 -0.000004 0.000002 23 H 0.390920 -0.003905 -0.000047 0.003064 -0.000056 -0.000047 19 20 21 22 23 1 C -0.019048 0.001316 -0.002777 0.001038 -0.000231 2 C -0.005487 0.000068 0.000850 -0.000231 0.001038 3 O -0.000005 0.000000 0.000000 -0.000249 -0.000249 4 H -0.000281 0.000006 -0.000154 0.000000 -0.000011 5 H -0.000605 0.000011 0.003978 -0.000011 0.000000 6 C 0.000044 0.000001 0.000004 0.000042 0.001345 7 C 0.000262 -0.000021 0.000074 0.001345 0.000042 8 O 0.000000 0.000000 0.000000 0.000001 0.000449 9 O 0.000022 0.000000 0.000002 0.000449 0.000001 10 C 0.288744 -0.047982 -0.041689 -0.042611 0.003833 11 C -0.049614 0.003118 0.002741 0.003833 -0.042611 12 C -0.081617 -0.001566 0.004025 0.390920 -0.038239 13 C -0.007675 0.000371 -0.000113 -0.038239 0.390920 14 H 0.002807 -0.000033 -0.000059 -0.000047 -0.003905 15 H -0.038240 -0.000799 -0.001271 -0.003905 -0.000047 16 C 0.250859 -0.039583 -0.035265 -0.000040 0.003064 17 H -0.039583 -0.007506 0.002682 -0.000004 -0.000056 18 H -0.035265 0.002682 -0.006292 0.000002 -0.000047 19 C 5.388085 0.375678 0.366951 0.003064 -0.000040 20 H 0.375678 0.517868 -0.029948 -0.000056 -0.000004 21 H 0.366951 -0.029948 0.534214 -0.000047 0.000002 22 H 0.003064 -0.000056 -0.000047 0.469181 -0.003381 23 H -0.000040 -0.000004 0.000002 -0.003381 0.469181 Mulliken atomic charges: 1 1 C -0.264677 2 C -0.264677 3 O -0.507034 4 H 0.224171 5 H 0.224171 6 C 0.659514 7 C 0.659513 8 O -0.469746 9 O -0.469746 10 C -0.188707 11 C -0.188707 12 C -0.174948 13 C -0.174948 14 H 0.219548 15 H 0.219548 16 C -0.399054 17 H 0.226377 18 H 0.202093 19 C -0.399054 20 H 0.226378 21 H 0.202094 22 H 0.218945 23 H 0.218945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040506 2 C -0.040506 3 O -0.507034 4 H 0.000000 5 H 0.000000 6 C 0.659514 7 C 0.659513 8 O -0.469746 9 O -0.469746 10 C 0.030841 11 C 0.030841 12 C 0.043998 13 C 0.043997 14 H 0.000000 15 H 0.000000 16 C 0.029417 17 H 0.000000 18 H 0.000000 19 C 0.029417 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1886.1276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6725 Y= 0.0000 Z= -1.8724 Tot= 5.9735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6511 YY= -81.8840 ZZ= -70.5518 XY= 0.0000 XZ= -0.1014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6221 YY= -3.8550 ZZ= 7.4772 XY= 0.0000 XZ= -0.1014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0810 YYY= -0.0001 ZZZ= 0.9851 XYY= -25.9138 XXY= 0.0001 XXZ= -10.4210 XZZ= 8.7571 YZZ= 0.0000 YYZ= -2.3812 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.2077 YYYY= -855.9273 ZZZZ= -376.0767 XXXY= 0.0002 XXXZ= -2.4922 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 24.2591 ZZZY= 0.0000 XXYY= -381.1470 XXZZ= -275.0182 YYZZ= -183.2624 XXYZ= -0.0001 YYXZ= 2.6381 ZZXY= 0.0000 N-N= 8.159600438809D+02 E-N=-3.051878054377D+03 KE= 6.043812234638D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.087043 28.830187 2 O -19.041062 28.832084 3 O -19.040539 28.830743 4 O -10.265958 15.805510 5 O -10.264915 15.799467 6 O -10.167147 15.826186 7 O -10.166197 15.812041 8 O -10.165263 15.800242 9 O -10.164192 15.810129 10 O -10.153492 15.819790 11 O -10.152674 15.808602 12 O -10.146345 15.803772 13 O -10.145069 15.809425 14 O -1.114969 2.436933 15 O -1.070593 2.722862 16 O -1.026514 2.813816 17 O -0.876610 1.409614 18 O -0.824077 1.727502 19 O -0.775238 1.528272 20 O -0.774228 1.473023 21 O -0.687580 1.898029 22 O -0.647378 1.439083 23 O -0.625342 1.423889 24 O -0.605515 1.796580 25 O -0.577653 1.506928 26 O -0.540277 0.945718 27 O -0.501941 1.349365 28 O -0.495509 1.307663 29 O -0.493190 1.306695 30 O -0.468247 1.338947 31 O -0.458686 1.553072 32 O -0.452941 1.362083 33 O -0.441159 1.241935 34 O -0.431431 2.300100 35 O -0.420421 1.263727 36 O -0.419670 2.365405 37 O -0.401049 1.544989 38 O -0.383183 1.262448 39 O -0.372993 2.309145 40 O -0.362260 1.390762 41 O -0.360186 1.380496 42 O -0.342168 1.306201 43 O -0.302655 2.352708 44 O -0.290695 2.252757 45 O -0.270662 1.438441 46 O -0.264919 2.413419 47 O -0.239294 1.439825 48 V -0.067687 1.855678 49 V -0.047891 1.498272 50 V 0.025451 1.649478 51 V 0.051255 2.298220 52 V 0.073973 1.040181 53 V 0.115681 1.016207 54 V 0.118404 1.821413 55 V 0.120826 1.088655 56 V 0.130541 1.328860 57 V 0.154583 1.408526 58 V 0.155848 2.598600 59 V 0.164918 1.691388 60 V 0.166463 1.690692 61 V 0.191694 1.945678 62 V 0.199971 1.434239 63 V 0.209681 1.681409 64 V 0.232978 1.666984 65 V 0.235509 1.548378 66 V 0.238698 1.491348 67 V 0.264679 2.328881 68 V 0.286964 1.774728 69 V 0.307597 1.696324 70 V 0.335940 2.815142 71 V 0.377986 2.193691 72 V 0.419570 2.817949 73 V 0.440100 2.370974 74 V 0.477769 2.217316 75 V 0.486332 2.364610 76 V 0.613795 2.317595 77 V 0.637828 2.359974 78 V 0.651974 2.224016 79 V 0.678981 2.575690 80 V 0.685639 2.611963 81 V 0.693363 2.494028 82 V 0.725669 2.390375 83 V 0.726689 2.520607 84 V 0.743920 2.611156 85 V 0.752857 2.751679 86 V 0.753921 2.715723 87 V 0.764508 2.647833 88 V 0.781427 2.963745 89 V 0.787049 3.410929 90 V 0.818466 3.115048 91 V 0.828911 2.982428 92 V 0.867168 2.706065 93 V 0.879143 2.949980 94 V 0.882052 2.717829 95 V 0.914783 2.635193 96 V 0.927944 2.970641 97 V 0.942480 3.048744 98 V 0.981791 3.078207 99 V 0.992455 2.703306 100 V 1.000247 3.039849 101 V 1.003029 3.008202 102 V 1.025152 2.877423 103 V 1.025477 2.862568 104 V 1.052918 2.953282 105 V 1.060303 3.042034 106 V 1.076648 3.095035 107 V 1.084234 3.048356 108 V 1.102667 2.920547 109 V 1.115137 3.039929 110 V 1.192649 2.869729 111 V 1.222429 2.574116 112 V 1.256904 3.237087 113 V 1.328492 2.858997 114 V 1.349812 2.902847 115 V 1.419542 2.955441 116 V 1.453809 3.213428 117 V 1.473117 4.767851 118 V 1.497402 3.863546 119 V 1.551845 4.461386 120 V 1.567132 4.747412 121 V 1.578266 4.349979 122 V 1.611459 4.672205 123 V 1.612393 3.645188 124 V 1.665191 4.246800 125 V 1.693024 4.727581 126 V 1.722879 3.829212 127 V 1.787699 4.324460 128 V 1.819346 3.855329 129 V 1.842516 3.519624 130 V 2.095312 5.164270 131 V 2.130348 3.534858 132 V 2.214306 3.756288 133 V 2.305012 3.728194 134 V 2.875949 4.354961 135 V 3.163791 6.699480 136 V 3.339496 6.797551 137 V 3.541441 6.786339 Total kinetic energy from orbitals= 6.043812234638D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FTS\RB3LYP\3-21G\C10H10O3\CSY07\16-Feb-2010\0\\# o pt=(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity pop=full\\Ti tle Card Required\\0,1\C,0.3599096358,-0.6888120141,-1.1294872573\C,0. 35996138,0.6890097881,-1.1293116389\O,1.9675821912,-0.0001596362,0.421 0224032\H,-0.0668965944,1.3407428053,-1.8733911298\H,-0.0670006919,-1. 3403237321,-1.8737303308\C,1.4234471727,1.1665976882,-0.2151650412\C,1 .4233603061,-1.166713389,-0.2154643983\O,1.8286862795,2.282582057,0.03 87495443\O,1.8285174136,-2.2827928031,0.0381633413\C,-1.3048037039,-1. 3764251138,0.3306732879\C,-1.3047012847,1.3763777755,0.3310170787\C,-0 .8321897504,-0.7064581689,1.4396558809\C,-0.8321382477,0.7060984765,1. 4398329114\H,-1.1348202229,2.445503576,0.2418154144\H,-1.1350000334,-2 .4455407,0.2412025039\C,-2.4190750189,0.7846716303,-0.5147384274\H,-3. 367131702,1.1378653788,-0.0875429005\H,-2.37138007,1.1740114607,-1.536 2956031\C,-2.4191346875,-0.7844248047,-0.5149323229\H,-3.3672166642,-1 .1376519166,-0.0878202665\H,-2.3714732634,-1.1735158415,-1.5365857406\ H,-0.2527656643,-1.2360484658,2.1875322467\H,-0.2526758892,1.235458969 5,2.1878422644\\Version=EM64L-GDVRevH.01\State=1-A\HF=-609.3209959\RMS D=6.386e-09\RMSF=8.090e-06\Dipole=-2.2272076,0.0001805,-0.7502278\Quad rupole=-2.6917518,-2.8661322,5.557884,0.0000223,-0.1255423,-0.001083\P G=C01 [X(C10H10O3)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 20 minutes 27.4 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:42:45 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod3/DA_3endo_c.chk Charge = 0 Multiplicity = 1 C,0,0.3599096358,-0.6888120141,-1.1294872573 C,0,0.35996138,0.6890097881,-1.1293116389 O,0,1.9675821912,-0.0001596362,0.4210224032 H,0,-0.0668965944,1.3407428053,-1.8733911298 H,0,-0.0670006919,-1.3403237321,-1.8737303308 C,0,1.4234471727,1.1665976882,-0.2151650412 C,0,1.4233603061,-1.166713389,-0.2154643983 O,0,1.8286862795,2.282582057,0.0387495443 O,0,1.8285174136,-2.2827928031,0.0381633413 C,0,-1.3048037039,-1.3764251138,0.3306732879 C,0,-1.3047012847,1.3763777755,0.3310170787 C,0,-0.8321897504,-0.7064581689,1.4396558809 C,0,-0.8321382477,0.7060984765,1.4398329114 H,0,-1.1348202229,2.445503576,0.2418154144 H,0,-1.1350000334,-2.4455407,0.2412025039 C,0,-2.4190750189,0.7846716303,-0.5147384274 H,0,-3.367131702,1.1378653788,-0.0875429005 H,0,-2.37138007,1.1740114607,-1.5362956031 C,0,-2.4191346875,-0.7844248047,-0.5149323229 H,0,-3.3672166642,-1.1376519166,-0.0878202665 H,0,-2.3714732634,-1.1735158415,-1.5365857406 H,0,-0.2527656643,-1.2360484658,2.1875322467 H,0,-0.2526758892,1.2354589695,2.1878422644 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4815 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3187 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.8323 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.6832 calculate D2E/DX2 analytically ! ! R7 R(1,19) 2.8478 calculate D2E/DX2 analytically ! ! R8 R(1,21) 2.8038 calculate D2E/DX2 analytically ! ! R9 R(2,4) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.4815 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.3186 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.8323 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.6832 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.8478 calculate D2E/DX2 analytically ! ! R15 R(2,18) 2.8038 calculate D2E/DX2 analytically ! ! R16 R(3,6) 1.436 calculate D2E/DX2 analytically ! ! R17 R(3,7) 1.436 calculate D2E/DX2 analytically ! ! R18 R(4,11) 2.5284 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.7727 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.5284 calculate D2E/DX2 analytically ! ! R21 R(5,19) 2.7727 calculate D2E/DX2 analytically ! ! R22 R(6,8) 1.2141 calculate D2E/DX2 analytically ! ! R23 R(7,9) 1.2141 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.3792 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.0862 calculate D2E/DX2 analytically ! ! R26 R(10,19) 1.519 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3792 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.0862 calculate D2E/DX2 analytically ! ! R29 R(11,16) 1.519 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.4126 calculate D2E/DX2 analytically ! ! R31 R(12,22) 1.0842 calculate D2E/DX2 analytically ! ! R32 R(13,23) 1.0842 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.0982 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.0943 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.5691 calculate D2E/DX2 analytically ! ! R36 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R37 R(19,21) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 127.2184 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.813 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 121.0371 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 127.2184 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 108.813 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 121.0371 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 108.6672 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 106.4663 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 131.6792 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 121.8498 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 106.4663 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 131.6792 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 121.8498 calculate D2E/DX2 analytically ! ! A14 A(12,10,15) 119.3932 calculate D2E/DX2 analytically ! ! A15 A(12,10,19) 120.6448 calculate D2E/DX2 analytically ! ! A16 A(15,10,19) 116.9001 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 119.3932 calculate D2E/DX2 analytically ! ! A18 A(13,11,16) 120.6448 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 116.9 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 119.0711 calculate D2E/DX2 analytically ! ! A21 A(10,12,22) 120.0341 calculate D2E/DX2 analytically ! ! A22 A(13,12,22) 119.2322 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 119.0711 calculate D2E/DX2 analytically ! ! A24 A(11,13,23) 120.0341 calculate D2E/DX2 analytically ! ! A25 A(12,13,23) 119.2322 calculate D2E/DX2 analytically ! ! A26 A(11,16,17) 106.9456 calculate D2E/DX2 analytically ! ! A27 A(11,16,18) 110.4397 calculate D2E/DX2 analytically ! ! A28 A(11,16,19) 112.9323 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 106.6392 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 108.7613 calculate D2E/DX2 analytically ! ! A31 A(18,16,19) 110.8353 calculate D2E/DX2 analytically ! ! A32 A(10,19,16) 112.9323 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 106.9455 calculate D2E/DX2 analytically ! ! A34 A(10,19,21) 110.4397 calculate D2E/DX2 analytically ! ! A35 A(16,19,20) 108.7612 calculate D2E/DX2 analytically ! ! A36 A(16,19,21) 110.8353 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 106.6392 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -160.5208 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 160.5204 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) 5.3274 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -175.4667 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,3) 167.2729 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) -13.5211 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) -5.3272 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) 175.4668 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,3) -167.2726 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) 13.5215 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,2) 8.6691 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) -172.029 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,1) -8.6692 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) 172.029 calculate D2E/DX2 analytically ! ! D17 D(15,10,12,13) 168.3398 calculate D2E/DX2 analytically ! ! D18 D(15,10,12,22) 3.1427 calculate D2E/DX2 analytically ! ! D19 D(19,10,12,13) -32.0551 calculate D2E/DX2 analytically ! ! D20 D(19,10,12,22) 162.7477 calculate D2E/DX2 analytically ! ! D21 D(12,10,19,16) 30.2439 calculate D2E/DX2 analytically ! ! D22 D(12,10,19,20) -89.359 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,21) 154.9824 calculate D2E/DX2 analytically ! ! D24 D(15,10,19,16) -169.6615 calculate D2E/DX2 analytically ! ! D25 D(15,10,19,20) 70.7355 calculate D2E/DX2 analytically ! ! D26 D(15,10,19,21) -44.923 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,12) -168.3399 calculate D2E/DX2 analytically ! ! D28 D(14,11,13,23) -3.1428 calculate D2E/DX2 analytically ! ! D29 D(16,11,13,12) 32.0552 calculate D2E/DX2 analytically ! ! D30 D(16,11,13,23) -162.7477 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,17) 89.3593 calculate D2E/DX2 analytically ! ! D32 D(13,11,16,18) -154.9822 calculate D2E/DX2 analytically ! ! D33 D(13,11,16,19) -30.2437 calculate D2E/DX2 analytically ! ! D34 D(14,11,16,17) -70.7351 calculate D2E/DX2 analytically ! ! D35 D(14,11,16,18) 44.9234 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,19) 169.6619 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,11) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,23) -165.3172 calculate D2E/DX2 analytically ! ! D39 D(22,12,13,11) 165.3171 calculate D2E/DX2 analytically ! ! D40 D(22,12,13,23) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,16,19,10) -0.0002 calculate D2E/DX2 analytically ! ! D42 D(11,16,19,20) 118.551 calculate D2E/DX2 analytically ! ! D43 D(11,16,19,21) -124.523 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,10) -118.5514 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,20) -0.0002 calculate D2E/DX2 analytically ! ! D46 D(17,16,19,21) 116.9258 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,10) 124.5226 calculate D2E/DX2 analytically ! ! D48 D(18,16,19,20) -116.9263 calculate D2E/DX2 analytically ! ! D49 D(18,16,19,21) -0.0002 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 0.359910 -0.688812 -1.129487 2 6 0 0.359961 0.689010 -1.129312 3 8 0 1.967582 -0.000160 0.421022 4 1 0 -0.066897 1.340743 -1.873391 5 1 0 -0.067001 -1.340324 -1.873730 6 6 0 1.423447 1.166598 -0.215165 7 6 0 1.423360 -1.166713 -0.215464 8 8 0 1.828686 2.282582 0.038750 9 8 0 1.828517 -2.282793 0.038163 10 6 0 -1.304804 -1.376425 0.330673 11 6 0 -1.304701 1.376378 0.331017 12 6 0 -0.832190 -0.706458 1.439656 13 6 0 -0.832138 0.706098 1.439833 14 1 0 -1.134820 2.445504 0.241815 15 1 0 -1.135000 -2.445541 0.241203 16 6 0 -2.419075 0.784672 -0.514738 17 1 0 -3.367132 1.137865 -0.087543 18 1 0 -2.371380 1.174011 -1.536296 19 6 0 -2.419135 -0.784425 -0.514932 20 1 0 -3.367217 -1.137652 -0.087820 21 1 0 -2.371473 -1.173516 -1.536586 22 1 0 -0.252766 -1.236048 2.187532 23 1 0 -0.252676 1.235459 2.187842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377822 0.000000 3 O 2.337292 2.337292 0.000000 4 H 2.203327 1.077320 3.346858 0.000000 5 H 1.077320 2.203327 3.346858 2.681067 0.000000 6 C 2.325864 1.481471 1.436015 2.236328 3.355135 7 C 1.481470 2.325864 1.436016 3.355134 2.236328 8 O 3.514437 2.461908 2.318692 2.852469 4.514051 9 O 2.461908 3.514437 2.318692 4.514050 2.852468 10 C 2.318653 3.028039 3.551166 3.711242 2.528410 11 C 3.028038 2.318650 3.551168 2.528408 3.711237 12 C 2.832297 3.157238 3.061894 3.969003 3.459166 13 C 3.157239 2.832295 3.061896 3.459165 3.969002 14 H 3.733446 2.683213 3.954527 2.614394 4.466348 15 H 2.683215 3.733447 3.954521 4.466351 2.614396 16 C 3.204969 2.847788 4.553501 2.772705 3.448872 17 H 4.279397 3.895892 5.478404 3.757920 4.496971 18 H 3.330998 2.803763 4.902690 2.334968 3.427230 19 C 2.847790 3.204972 4.553501 3.448880 2.772704 20 H 3.895895 4.279399 5.478402 4.496979 3.757922 21 H 2.803769 3.331007 4.902693 3.427245 2.334970 22 H 3.417229 3.883650 3.094822 4.813055 4.066846 23 H 3.883652 3.417227 3.094827 4.066843 4.813056 6 7 8 9 10 6 C 0.000000 7 C 2.333311 0.000000 8 O 1.214130 3.482320 0.000000 9 O 3.482320 1.214130 4.565375 0.000000 10 C 3.769384 2.790184 4.826211 3.274869 0.000000 11 C 2.790182 3.769387 3.274866 4.826215 2.752803 12 C 3.366700 2.835271 4.239948 3.395346 1.379153 13 C 2.835268 3.366706 3.395338 4.239957 2.406357 14 H 2.896405 4.449888 2.974920 5.583872 3.826739 15 H 4.449884 2.896403 5.583867 2.974920 1.086207 16 C 3.873059 4.319928 4.538013 5.268499 2.574230 17 H 4.792365 5.317543 5.321922 6.221855 3.278682 18 H 4.018228 4.650123 4.620633 5.662822 3.335848 19 C 4.319929 3.873060 5.268499 4.538014 1.518962 20 H 5.317541 4.792365 6.221851 5.321924 2.117946 21 H 4.650130 4.018230 5.662829 4.620633 2.160003 22 H 3.788846 2.930631 4.618492 3.169732 2.138788 23 H 2.930627 3.788854 3.169722 4.618504 3.373127 11 12 13 14 15 11 C 0.000000 12 C 2.406357 0.000000 13 C 1.379153 1.412557 0.000000 14 H 1.086207 3.385450 2.133634 0.000000 15 H 3.826738 2.133634 3.385450 4.891044 0.000000 16 C 1.518963 2.925975 2.518907 2.231602 3.557326 17 H 2.117947 3.487090 2.990901 2.607989 4.234535 18 H 2.160003 3.842078 3.383127 2.511464 4.217736 19 C 2.574230 2.518906 2.925974 3.557326 2.231602 20 H 3.278680 2.990898 3.487085 4.234531 2.607992 21 H 3.335851 3.383127 3.842079 4.217739 2.511463 22 H 3.373127 1.084213 2.160246 4.256484 2.455485 23 H 2.138788 2.160246 1.084213 2.455485 4.256485 16 17 18 19 20 16 C 0.000000 17 H 1.098205 0.000000 18 H 1.094276 1.758327 0.000000 19 C 1.569096 2.185534 2.209284 0.000000 20 H 2.185534 2.275517 2.904059 1.098205 0.000000 21 H 2.209284 2.904056 2.347527 1.094276 1.758327 22 H 4.009797 4.528875 4.915670 3.492912 3.858331 23 H 3.492912 3.858333 4.285077 4.009796 4.528870 21 22 23 21 H 0.000000 22 H 4.285077 0.000000 23 H 4.915671 2.471507 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 0.381311 -0.688912 -1.140026 2 6 0 0.381310 0.688910 -1.140027 3 8 0 1.998356 0.000001 0.400590 4 1 0 -0.050091 1.340532 -1.881580 5 1 0 -0.050091 -1.340535 -1.881576 6 6 0 1.450316 1.166656 -0.232425 7 6 0 1.450319 -1.166655 -0.232426 8 8 0 1.857048 2.282689 0.018877 9 8 0 1.857055 -2.282686 0.018876 10 6 0 -1.274465 -1.376402 0.330319 11 6 0 -1.274469 1.376401 0.330310 12 6 0 -0.795142 -0.706275 1.436321 13 6 0 -0.795145 0.706282 1.436317 14 1 0 -1.105175 2.445522 0.239940 15 1 0 -1.105166 -2.445522 0.239954 16 6 0 -2.393942 0.784544 -0.508577 17 1 0 -3.339397 1.137755 -0.075670 18 1 0 -2.352475 1.173754 -1.530456 19 6 0 -2.393941 -0.784553 -0.508570 20 1 0 -3.339394 -1.137762 -0.075656 21 1 0 -2.352478 -1.173773 -1.530445 22 1 0 -0.211160 -1.235747 2.180728 23 1 0 -0.211165 1.235761 2.180721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978040 0.8867707 0.6630673 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9600438809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: /work/csy07/Mod3/DA_3endo_c.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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -609.320995937 A.U. after 1 cycles Convg = 0.2093D-08 -V/T = 2.0082 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D+02 8.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D+01 8.83D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-03 6.80D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.68D-06 3.35D-04. 48 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-09 5.35D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-12 1.49D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-15 5.01D-09. Inverted reduced A of dimension 398 with in-core refinement. Isotropic polarizability for W= 0.000000 102.13 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.08704 -19.04106 -19.04054 -10.26596 -10.26492 Alpha occ. eigenvalues -- -10.16715 -10.16620 -10.16526 -10.16419 -10.15349 Alpha occ. eigenvalues -- -10.15267 -10.14635 -10.14507 -1.11497 -1.07059 Alpha occ. eigenvalues -- -1.02651 -0.87661 -0.82408 -0.77524 -0.77423 Alpha occ. eigenvalues -- -0.68758 -0.64738 -0.62534 -0.60551 -0.57765 Alpha occ. eigenvalues -- -0.54028 -0.50194 -0.49551 -0.49319 -0.46825 Alpha occ. eigenvalues -- -0.45869 -0.45294 -0.44116 -0.43143 -0.42042 Alpha occ. eigenvalues -- -0.41967 -0.40105 -0.38318 -0.37299 -0.36226 Alpha occ. eigenvalues -- -0.36019 -0.34217 -0.30266 -0.29070 -0.27066 Alpha occ. eigenvalues -- -0.26492 -0.23929 Alpha virt. eigenvalues -- -0.06769 -0.04789 0.02545 0.05125 0.07397 Alpha virt. eigenvalues -- 0.11568 0.11840 0.12083 0.13054 0.15458 Alpha virt. eigenvalues -- 0.15585 0.16492 0.16646 0.19169 0.19997 Alpha virt. eigenvalues -- 0.20968 0.23298 0.23551 0.23870 0.26468 Alpha virt. eigenvalues -- 0.28696 0.30760 0.33594 0.37799 0.41957 Alpha virt. eigenvalues -- 0.44010 0.47777 0.48633 0.61380 0.63783 Alpha virt. eigenvalues -- 0.65197 0.67898 0.68564 0.69336 0.72567 Alpha virt. eigenvalues -- 0.72669 0.74392 0.75286 0.75392 0.76451 Alpha virt. eigenvalues -- 0.78143 0.78705 0.81847 0.82891 0.86717 Alpha virt. eigenvalues -- 0.87914 0.88205 0.91478 0.92794 0.94248 Alpha virt. eigenvalues -- 0.98179 0.99245 1.00025 1.00303 1.02515 Alpha virt. eigenvalues -- 1.02548 1.05292 1.06030 1.07665 1.08423 Alpha virt. eigenvalues -- 1.10267 1.11514 1.19265 1.22243 1.25690 Alpha virt. eigenvalues -- 1.32849 1.34981 1.41954 1.45381 1.47312 Alpha virt. eigenvalues -- 1.49740 1.55185 1.56713 1.57827 1.61146 Alpha virt. eigenvalues -- 1.61239 1.66519 1.69302 1.72288 1.78770 Alpha virt. eigenvalues -- 1.81935 1.84252 2.09531 2.13035 2.21431 Alpha virt. eigenvalues -- 2.30501 2.87595 3.16379 3.33950 3.54144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.08704 -19.04106 -19.04054 -10.26596 -10.26492 1 1 C 1S 0.00010 0.00022 -0.00011 0.00264 -0.00451 2 2S 0.00024 0.00088 -0.00089 0.00225 -0.00328 3 2PX -0.00039 -0.00064 -0.00014 -0.00018 -0.00085 4 2PY 0.00122 0.00028 -0.00151 -0.00065 -0.00029 5 2PZ -0.00045 -0.00002 -0.00045 -0.00028 -0.00059 6 3S 0.00049 -0.02584 0.00073 -0.03848 0.01563 7 3PX -0.00289 -0.00513 0.00442 -0.01548 0.00729 8 3PY -0.00621 -0.01799 0.00778 -0.00308 -0.00136 9 3PZ -0.00330 -0.00817 0.00564 -0.01429 0.00681 10 2 C 1S 0.00010 -0.00022 -0.00011 -0.00264 -0.00451 11 2S 0.00024 -0.00088 -0.00089 -0.00225 -0.00328 12 2PX -0.00039 0.00064 -0.00014 0.00018 -0.00085 13 2PY -0.00122 0.00028 0.00151 -0.00065 0.00029 14 2PZ -0.00045 0.00002 -0.00045 0.00028 -0.00059 15 3S 0.00049 0.02584 0.00073 0.03848 0.01563 16 3PX -0.00289 0.00513 0.00442 0.01548 0.00729 17 3PY 0.00621 -0.01799 -0.00778 -0.00308 0.00136 18 3PZ -0.00330 0.00817 0.00564 0.01429 0.00681 19 3 O 1S 0.98280 0.00000 0.00348 0.00000 0.00010 20 2S 0.10783 0.00000 -0.00029 0.00000 0.00125 21 2PX -0.00265 0.00000 0.00063 0.00000 -0.00026 22 2PY 0.00000 0.00098 0.00000 0.00170 0.00000 23 2PZ -0.00295 0.00000 0.00056 0.00000 -0.00065 24 3S -0.06116 0.00000 0.00480 0.00000 0.00448 25 3PX 0.00857 0.00000 -0.00405 0.00000 -0.00103 26 3PY 0.00000 -0.00231 0.00000 -0.00110 0.00000 27 3PZ 0.00939 0.00000 -0.00356 0.00000 0.00088 28 4 H 1S -0.00128 0.00119 0.00144 -0.00018 -0.00066 29 2S -0.00249 0.00469 0.00468 0.00294 0.00257 30 5 H 1S -0.00128 -0.00119 0.00144 0.00018 -0.00066 31 2S -0.00249 -0.00469 0.00468 -0.00294 0.00257 32 6 C 1S -0.00058 0.00051 0.00018 0.69742 0.69656 33 2S -0.00161 0.00383 0.00063 0.08004 0.07308 34 2PX 0.00087 0.00112 0.00051 -0.00048 -0.00046 35 2PY -0.00140 0.00002 0.00158 -0.00142 0.00056 36 2PZ 0.00052 0.00061 0.00010 0.00048 0.00044 37 3S 0.01394 0.00791 0.01335 -0.05456 -0.03639 38 3PX 0.00307 0.01053 0.00710 0.02000 0.01021 39 3PY -0.01533 0.03230 0.02039 0.02837 0.00507 40 3PZ 0.00572 0.00733 0.00434 0.01317 0.00536 41 7 C 1S -0.00058 -0.00051 0.00018 -0.69739 0.69659 42 2S -0.00161 -0.00383 0.00063 -0.08003 0.07308 43 2PX 0.00087 -0.00112 0.00051 0.00048 -0.00046 44 2PY 0.00140 0.00002 -0.00158 -0.00142 -0.00056 45 2PZ 0.00052 -0.00061 0.00010 -0.00048 0.00044 46 3S 0.01394 -0.00791 0.01335 0.05456 -0.03639 47 3PX 0.00307 -0.01053 0.00710 -0.02000 0.01021 48 3PY 0.01533 0.03230 -0.02039 0.02837 -0.00507 49 3PZ 0.00572 -0.00733 0.00434 -0.01317 0.00536 50 8 O 1S -0.00258 0.69516 0.69495 0.00054 0.00021 51 2S -0.00081 0.07794 0.07625 0.00340 0.00052 52 2PX 0.00036 -0.00117 -0.00109 0.00054 0.00066 53 2PY -0.00031 -0.00320 -0.00312 0.00047 0.00055 54 2PZ 0.00048 -0.00066 -0.00069 0.00034 0.00032 55 3S 0.00353 -0.05354 -0.04589 -0.01535 -0.00157 56 3PX -0.00226 0.00496 0.00413 0.00034 -0.00080 57 3PY 0.00133 0.01328 0.01161 0.00715 0.00433 58 3PZ -0.00271 0.00276 0.00261 0.00009 -0.00010 59 9 O 1S -0.00258 -0.69515 0.69496 -0.00054 0.00021 60 2S -0.00081 -0.07794 0.07626 -0.00340 0.00052 61 2PX 0.00036 0.00117 -0.00109 -0.00054 0.00066 62 2PY 0.00031 -0.00320 0.00312 0.00047 -0.00055 63 2PZ 0.00048 0.00066 -0.00069 -0.00034 0.00032 64 3S 0.00353 0.05354 -0.04589 0.01535 -0.00157 65 3PX -0.00226 -0.00496 0.00413 -0.00034 -0.00080 66 3PY -0.00133 0.01328 -0.01161 0.00715 -0.00433 67 3PZ -0.00271 -0.00276 0.00261 -0.00009 -0.00010 68 10 C 1S 0.00000 -0.00007 0.00003 0.00087 -0.00019 69 2S 0.00008 -0.00054 0.00032 0.00026 0.00010 70 2PX 0.00009 -0.00048 0.00044 0.00095 -0.00086 71 2PY -0.00015 -0.00006 0.00020 0.00003 0.00038 72 2PZ -0.00011 -0.00018 0.00018 0.00036 -0.00025 73 3S 0.00094 0.00093 -0.00015 0.00611 -0.00349 74 3PX 0.00052 0.00254 -0.00168 -0.00189 0.00277 75 3PY 0.00174 0.00097 -0.00125 0.00526 -0.00367 76 3PZ 0.00189 0.00212 -0.00164 -0.00021 0.00101 77 11 C 1S 0.00000 0.00007 0.00003 -0.00087 -0.00019 78 2S 0.00008 0.00054 0.00032 -0.00026 0.00010 79 2PX 0.00009 0.00048 0.00044 -0.00095 -0.00086 80 2PY 0.00015 -0.00006 -0.00020 0.00003 -0.00038 81 2PZ -0.00011 0.00018 0.00018 -0.00036 -0.00025 82 3S 0.00094 -0.00093 -0.00015 -0.00611 -0.00349 83 3PX 0.00052 -0.00254 -0.00168 0.00189 0.00277 84 3PY -0.00174 0.00097 0.00125 0.00526 0.00367 85 3PZ 0.00189 -0.00212 -0.00164 0.00021 0.00101 86 12 C 1S 0.00014 0.00001 -0.00001 0.00337 -0.00224 87 2S 0.00108 -0.00008 0.00004 0.00400 -0.00216 88 2PX 0.00030 -0.00031 0.00012 0.00095 -0.00089 89 2PY 0.00003 0.00012 -0.00022 -0.00025 -0.00028 90 2PZ -0.00014 0.00029 -0.00028 -0.00072 0.00056 91 3S -0.00368 -0.00271 0.00169 -0.01705 0.00330 92 3PX -0.00041 0.00095 -0.00023 -0.00211 0.00103 93 3PY 0.00088 0.00052 -0.00007 -0.00578 0.00045 94 3PZ 0.00134 0.00053 -0.00015 0.00588 -0.00223 95 13 C 1S 0.00014 -0.00001 -0.00001 -0.00337 -0.00224 96 2S 0.00108 0.00008 0.00004 -0.00400 -0.00216 97 2PX 0.00030 0.00031 0.00012 -0.00095 -0.00089 98 2PY -0.00003 0.00012 0.00022 -0.00025 0.00028 99 2PZ -0.00014 -0.00029 -0.00028 0.00072 0.00056 100 3S -0.00368 0.00271 0.00169 0.01705 0.00330 101 3PX -0.00041 -0.00095 -0.00023 0.00211 0.00103 102 3PY -0.00088 0.00051 0.00007 -0.00578 -0.00045 103 3PZ 0.00134 -0.00053 -0.00015 -0.00588 -0.00223 104 14 H 1S -0.00004 0.00023 0.00003 -0.00038 -0.00055 105 2S 0.00138 -0.00073 -0.00089 -0.00166 -0.00097 106 15 H 1S -0.00004 -0.00023 0.00003 0.00038 -0.00055 107 2S 0.00138 0.00073 -0.00089 0.00166 -0.00097 108 16 C 1S -0.00001 0.00004 0.00002 -0.00040 -0.00058 109 2S -0.00001 0.00023 0.00008 -0.00072 -0.00071 110 2PX 0.00002 0.00002 -0.00010 0.00009 0.00010 111 2PY -0.00003 0.00004 0.00006 0.00003 0.00028 112 2PZ 0.00003 0.00013 0.00005 0.00004 0.00004 113 3S 0.00058 -0.00125 -0.00125 0.00522 0.00349 114 3PX -0.00003 -0.00072 0.00005 0.00214 0.00155 115 3PY 0.00049 -0.00107 -0.00077 -0.00107 0.00020 116 3PZ -0.00034 -0.00114 -0.00033 0.00184 0.00137 117 17 H 1S -0.00002 0.00014 0.00014 -0.00025 -0.00020 118 2S -0.00009 0.00009 0.00022 0.00033 0.00015 119 18 H 1S -0.00002 0.00006 0.00006 -0.00025 -0.00019 120 2S -0.00037 -0.00039 -0.00001 0.00073 0.00036 121 19 C 1S -0.00001 -0.00004 0.00002 0.00040 -0.00058 122 2S -0.00001 -0.00023 0.00008 0.00072 -0.00071 123 2PX 0.00002 -0.00002 -0.00010 -0.00009 0.00010 124 2PY 0.00003 0.00004 -0.00006 0.00003 -0.00028 125 2PZ 0.00003 -0.00013 0.00005 -0.00004 0.00004 126 3S 0.00058 0.00125 -0.00125 -0.00522 0.00349 127 3PX -0.00003 0.00072 0.00005 -0.00214 0.00155 128 3PY -0.00049 -0.00107 0.00077 -0.00107 -0.00020 129 3PZ -0.00034 0.00114 -0.00033 -0.00184 0.00137 130 20 H 1S -0.00002 -0.00014 0.00014 0.00025 -0.00020 131 2S -0.00009 -0.00009 0.00022 -0.00033 0.00015 132 21 H 1S -0.00002 -0.00006 0.00006 0.00025 -0.00019 133 2S -0.00037 0.00039 -0.00001 -0.00073 0.00036 134 22 H 1S 0.00040 -0.00033 0.00018 0.00075 -0.00048 135 2S -0.00001 0.00089 -0.00062 -0.00058 0.00050 136 23 H 1S 0.00040 0.00033 0.00018 -0.00075 -0.00048 137 2S -0.00001 -0.00089 -0.00062 0.00058 0.00050 6 7 8 9 10 O O O O O Eigenvalues -- -10.16715 -10.16620 -10.16526 -10.16419 -10.15349 1 1 C 1S 0.31810 -0.20047 -0.62127 0.66804 -0.00447 2 2S 0.04511 -0.02638 -0.07301 0.07342 -0.00044 3 2PX -0.00055 0.00058 -0.00049 -0.00013 -0.00107 4 2PY -0.00021 0.00008 -0.00158 -0.00074 -0.00001 5 2PZ 0.00229 -0.00111 -0.00140 0.00097 -0.00055 6 3S -0.07969 0.02560 0.08608 -0.04582 0.00303 7 3PX -0.00301 -0.00026 0.01264 -0.00512 0.00770 8 3PY -0.01928 -0.00430 0.02258 0.00461 0.00019 9 3PZ -0.02232 0.00645 0.01377 -0.00635 0.00676 10 2 C 1S -0.31812 -0.20045 0.62134 0.66797 0.00447 11 2S -0.04512 -0.02637 0.07301 0.07341 0.00044 12 2PX 0.00055 0.00058 0.00049 -0.00013 0.00107 13 2PY -0.00021 -0.00008 -0.00158 0.00074 -0.00001 14 2PZ -0.00229 -0.00111 0.00140 0.00097 0.00055 15 3S 0.07970 0.02560 -0.08609 -0.04581 -0.00303 16 3PX 0.00301 -0.00026 -0.01264 -0.00512 -0.00770 17 3PY -0.01928 0.00430 0.02257 -0.00461 0.00019 18 3PZ 0.02232 0.00645 -0.01377 -0.00635 -0.00676 19 3 O 1S 0.00000 -0.00003 0.00000 0.00006 0.00000 20 2S 0.00000 0.00002 0.00000 0.00000 0.00000 21 2PX 0.00000 -0.00020 0.00000 0.00017 0.00000 22 2PY 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-0.00727 0.01807 83 3PX -0.00152 -0.00102 0.00453 0.00343 -0.00948 84 3PY 0.02753 0.00829 0.00206 -0.00263 -0.00897 85 3PZ -0.00302 -0.00055 -0.00237 -0.00280 -0.00668 86 12 C 1S 0.00958 -0.01837 0.01162 -0.01237 0.01320 87 2S 0.00356 -0.00493 0.00290 -0.00270 0.00211 88 2PX -0.00048 0.00070 -0.00045 0.00014 -0.00046 89 2PY -0.00105 -0.00010 -0.00064 0.00007 -0.00027 90 2PZ 0.00000 0.00102 -0.00104 0.00126 -0.00075 91 3S -0.04079 0.02007 -0.01023 0.00294 0.00215 92 3PX 0.01187 -0.00483 0.00367 -0.00084 -0.00031 93 3PY 0.00064 -0.00319 -0.00047 -0.00046 0.00420 94 3PZ 0.02252 -0.01025 0.00503 -0.00150 0.00117 95 13 C 1S -0.00958 -0.01837 -0.01162 -0.01237 -0.01320 96 2S -0.00356 -0.00493 -0.00290 -0.00270 -0.00211 97 2PX 0.00048 0.00070 0.00045 0.00014 0.00046 98 2PY -0.00105 0.00010 -0.00064 -0.00007 -0.00027 99 2PZ 0.00000 0.00102 0.00104 0.00126 0.00075 100 3S 0.04079 0.02006 0.01023 0.00294 -0.00215 101 3PX -0.01187 -0.00483 -0.00367 -0.00084 0.00031 102 3PY 0.00064 0.00319 -0.00047 0.00046 0.00420 103 3PZ -0.02252 -0.01025 -0.00503 -0.00150 -0.00117 104 14 H 1S -0.00068 -0.00045 -0.00089 -0.00090 -0.00012 105 2S 0.00305 0.00901 0.00248 0.00315 0.00187 106 15 H 1S 0.00068 -0.00045 0.00089 -0.00090 0.00012 107 2S -0.00305 0.00901 -0.00248 0.00315 -0.00187 108 16 C 1S -0.01187 -0.02121 -0.01092 -0.01271 0.69801 109 2S -0.00414 -0.00423 -0.00195 -0.00193 0.08479 110 2PX 0.00134 0.00009 -0.00039 -0.00088 0.00044 111 2PY -0.00021 0.00059 -0.00025 0.00002 0.00026 112 2PZ 0.00011 -0.00019 -0.00010 0.00016 0.00025 113 3S 0.03268 0.01553 0.00696 0.00217 -0.09526 114 3PX 0.01029 0.00686 0.00339 0.00147 -0.00699 115 3PY -0.00367 0.00209 0.00097 0.00061 0.01358 116 3PZ 0.01210 0.00542 0.00246 -0.00079 -0.00549 117 17 H 1S -0.00191 -0.00081 -0.00064 -0.00029 0.00177 118 2S 0.00006 0.00078 0.00156 0.00181 0.01077 119 18 H 1S -0.00071 -0.00065 -0.00016 0.00004 0.00160 120 2S 0.00180 0.00083 -0.00040 -0.00186 0.01053 121 19 C 1S 0.01186 -0.02121 0.01092 -0.01271 -0.69799 122 2S 0.00414 -0.00423 0.00195 -0.00193 -0.08478 123 2PX -0.00134 0.00009 0.00039 -0.00088 -0.00044 124 2PY -0.00021 -0.00059 -0.00025 -0.00002 0.00026 125 2PZ -0.00011 -0.00019 0.00010 0.00016 -0.00025 126 3S -0.03268 0.01553 -0.00696 0.00217 0.09526 127 3PX -0.01029 0.00686 -0.00339 0.00147 0.00699 128 3PY -0.00367 -0.00209 0.00097 -0.00061 0.01358 129 3PZ -0.01210 0.00542 -0.00246 -0.00079 0.00549 130 20 H 1S 0.00191 -0.00081 0.00064 -0.00029 -0.00177 131 2S -0.00006 0.00078 -0.00156 0.00181 -0.01077 132 21 H 1S 0.00071 -0.00065 0.00016 0.00004 -0.00160 133 2S -0.00180 0.00083 0.00040 -0.00186 -0.01053 134 22 H 1S -0.00016 -0.00056 -0.00010 -0.00004 0.00010 135 2S -0.00415 0.00246 -0.00096 0.00027 -0.00023 136 23 H 1S 0.00016 -0.00056 0.00010 -0.00004 -0.00010 137 2S 0.00415 0.00246 0.00096 0.00027 0.00023 11 12 13 14 15 O O O O O Eigenvalues -- -10.15267 -10.14635 -10.14507 -1.11497 -1.07059 1 1 C 1S 0.00602 -0.00613 0.00677 -0.02535 0.00942 2 2S 0.00045 -0.00015 0.00026 0.02602 -0.01043 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-0.080246 0.003513 -0.041433 -0.000005 -0.001062 -0.000752 10 C 0.041404 -0.009536 -0.001364 0.000644 -0.007548 0.000282 11 C -0.009536 0.041404 -0.001364 -0.007548 0.000644 -0.011022 12 C -0.010765 -0.022771 0.003651 0.000086 0.000331 0.001534 13 C -0.022771 -0.010765 0.003651 0.000331 0.000086 -0.017901 14 H 0.000592 -0.010122 0.000045 0.000120 -0.000009 0.002067 15 H -0.010122 0.000592 0.000045 -0.000009 0.000120 -0.000034 16 C -0.005487 -0.019049 -0.000005 -0.000605 -0.000281 0.000262 17 H 0.000068 0.001316 0.000000 0.000011 0.000006 -0.000021 18 H 0.000850 -0.002777 0.000000 0.003978 -0.000154 0.000074 19 C -0.019048 -0.005487 -0.000005 -0.000281 -0.000605 0.000044 20 H 0.001316 0.000068 0.000000 0.000006 0.000011 0.000001 21 H -0.002777 0.000850 0.000000 -0.000154 0.003978 0.000004 22 H 0.001038 -0.000231 -0.000249 0.000000 -0.000011 0.000042 23 H -0.000231 0.001038 -0.000249 -0.000011 0.000000 0.001345 7 8 9 10 11 12 1 C 0.061145 0.003513 -0.080246 0.041404 -0.009536 -0.010765 2 C -0.044374 -0.080246 0.003513 -0.009536 0.041404 -0.022771 3 O 0.182475 -0.041433 -0.041433 -0.001364 -0.001364 0.003651 4 H 0.003728 -0.001062 -0.000005 0.000644 -0.007548 0.000086 5 H -0.028615 -0.000005 -0.001062 -0.007548 0.000644 0.000331 6 C -0.079657 0.557301 -0.000752 0.000282 -0.011022 0.001534 7 C 4.712557 -0.000752 0.557301 -0.011022 0.000282 -0.017901 8 O -0.000752 8.033647 -0.000001 0.000004 -0.002173 0.000104 9 O 0.557301 -0.000001 8.033646 -0.002173 0.000004 -0.002219 10 C -0.011022 0.000004 -0.002173 5.358238 -0.038399 0.452386 11 C 0.000282 -0.002173 0.000004 -0.038399 5.358239 -0.090790 12 C -0.017901 0.000104 -0.002219 0.452386 -0.090790 5.220911 13 C 0.001534 -0.002219 0.000104 -0.090790 0.452385 0.411004 14 H -0.000034 0.002594 0.000000 0.000071 0.379967 0.004411 15 H 0.002067 0.000000 0.002594 0.379967 0.000071 -0.041129 16 C 0.000044 0.000022 0.000000 -0.049614 0.288744 -0.007675 17 H 0.000001 0.000000 0.000000 0.003118 -0.047982 0.000371 18 H 0.000004 0.000002 0.000000 0.002741 -0.041689 -0.000113 19 C 0.000262 0.000000 0.000022 0.288744 -0.049614 -0.081617 20 H -0.000021 0.000000 0.000000 -0.047982 0.003118 -0.001566 21 H 0.000074 0.000000 0.000002 -0.041689 0.002741 0.004025 22 H 0.001345 0.000001 0.000449 -0.042611 0.003833 0.390920 23 H 0.000042 0.000449 0.000001 0.003833 -0.042611 -0.038239 13 14 15 16 17 18 1 C -0.022771 0.000592 -0.010122 -0.005487 0.000068 0.000850 2 C -0.010765 -0.010122 0.000592 -0.019049 0.001316 -0.002777 3 O 0.003651 0.000045 0.000045 -0.000005 0.000000 0.000000 4 H 0.000331 0.000120 -0.000009 -0.000605 0.000011 0.003978 5 H 0.000086 -0.000009 0.000120 -0.000281 0.000006 -0.000154 6 C -0.017901 0.002067 -0.000034 0.000262 -0.000021 0.000074 7 C 0.001534 -0.000034 0.002067 0.000044 0.000001 0.000004 8 O -0.002219 0.002594 0.000000 0.000022 0.000000 0.000002 9 O 0.000104 0.000000 0.002594 0.000000 0.000000 0.000000 10 C -0.090790 0.000071 0.379967 -0.049614 0.003118 0.002741 11 C 0.452385 0.379967 0.000071 0.288744 -0.047982 -0.041689 12 C 0.411004 0.004411 -0.041129 -0.007675 0.000371 -0.000113 13 C 5.220911 -0.041129 0.004411 -0.081617 -0.001566 0.004025 14 H -0.041129 0.483426 0.000000 -0.038240 -0.000799 -0.001271 15 H 0.004411 0.000000 0.483426 0.002807 -0.000033 -0.000059 16 C -0.081617 -0.038240 0.002807 5.388085 0.375678 0.366951 17 H -0.001566 -0.000799 -0.000033 0.375678 0.517868 -0.029948 18 H 0.004025 -0.001271 -0.000059 0.366951 -0.029948 0.534214 19 C -0.007675 0.002807 -0.038240 0.250859 -0.039583 -0.035265 20 H 0.000371 -0.000033 -0.000799 -0.039583 -0.007506 0.002682 21 H -0.000113 -0.000059 -0.001271 -0.035265 0.002682 -0.006292 22 H -0.038239 -0.000047 -0.003905 -0.000040 -0.000004 0.000002 23 H 0.390920 -0.003905 -0.000047 0.003064 -0.000056 -0.000047 19 20 21 22 23 1 C -0.019048 0.001316 -0.002777 0.001038 -0.000231 2 C -0.005487 0.000068 0.000850 -0.000231 0.001038 3 O -0.000005 0.000000 0.000000 -0.000249 -0.000249 4 H -0.000281 0.000006 -0.000154 0.000000 -0.000011 5 H -0.000605 0.000011 0.003978 -0.000011 0.000000 6 C 0.000044 0.000001 0.000004 0.000042 0.001345 7 C 0.000262 -0.000021 0.000074 0.001345 0.000042 8 O 0.000000 0.000000 0.000000 0.000001 0.000449 9 O 0.000022 0.000000 0.000002 0.000449 0.000001 10 C 0.288744 -0.047982 -0.041689 -0.042611 0.003833 11 C -0.049614 0.003118 0.002741 0.003833 -0.042611 12 C -0.081617 -0.001566 0.004025 0.390920 -0.038239 13 C -0.007675 0.000371 -0.000113 -0.038239 0.390920 14 H 0.002807 -0.000033 -0.000059 -0.000047 -0.003905 15 H -0.038240 -0.000799 -0.001271 -0.003905 -0.000047 16 C 0.250859 -0.039583 -0.035265 -0.000040 0.003064 17 H -0.039583 -0.007506 0.002682 -0.000004 -0.000056 18 H -0.035265 0.002682 -0.006292 0.000002 -0.000047 19 C 5.388085 0.375678 0.366951 0.003064 -0.000040 20 H 0.375678 0.517868 -0.029948 -0.000056 -0.000004 21 H 0.366951 -0.029948 0.534213 -0.000047 0.000002 22 H 0.003064 -0.000056 -0.000047 0.469181 -0.003381 23 H -0.000040 -0.000004 0.000002 -0.003381 0.469181 Mulliken atomic charges: 1 1 C -0.264677 2 C -0.264677 3 O -0.507035 4 H 0.224171 5 H 0.224171 6 C 0.659514 7 C 0.659513 8 O -0.469746 9 O -0.469746 10 C -0.188706 11 C -0.188707 12 C -0.174948 13 C -0.174948 14 H 0.219548 15 H 0.219548 16 C -0.399054 17 H 0.226377 18 H 0.202093 19 C -0.399054 20 H 0.226378 21 H 0.202094 22 H 0.218945 23 H 0.218945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040506 2 C -0.040506 3 O -0.507035 4 H 0.000000 5 H 0.000000 6 C 0.659514 7 C 0.659513 8 O -0.469746 9 O -0.469746 10 C 0.030841 11 C 0.030841 12 C 0.043997 13 C 0.043997 14 H 0.000000 15 H 0.000000 16 C 0.029417 17 H 0.000000 18 H 0.000000 19 C 0.029417 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.134902 2 C -0.134899 3 O -0.709505 4 H 0.067718 5 H 0.067719 6 C 0.960630 7 C 0.960631 8 O -0.610110 9 O -0.610111 10 C 0.052314 11 C 0.052313 12 C -0.114842 13 C -0.114842 14 H 0.027494 15 H 0.027494 16 C 0.040943 17 H -0.000345 18 H -0.000852 19 C 0.040943 20 H -0.000345 21 H -0.000851 22 H 0.066703 23 H 0.066703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067183 2 C -0.067181 3 O -0.709505 4 H 0.000000 5 H 0.000000 6 C 0.960630 7 C 0.960631 8 O -0.610110 9 O -0.610111 10 C 0.079808 11 C 0.079807 12 C -0.048139 13 C -0.048139 14 H 0.000000 15 H 0.000000 16 C 0.039747 17 H 0.000000 18 H 0.000000 19 C 0.039747 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1886.1276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6725 Y= 0.0000 Z= -1.8724 Tot= 5.9735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6511 YY= -81.8840 ZZ= -70.5518 XY= 0.0000 XZ= -0.1014 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6221 YY= -3.8550 ZZ= 7.4772 XY= 0.0000 XZ= -0.1014 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0809 YYY= -0.0001 ZZZ= 0.9851 XYY= -25.9138 XXY= 0.0001 XXZ= -10.4210 XZZ= 8.7571 YZZ= 0.0000 YYZ= -2.3812 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.2077 YYYY= -855.9273 ZZZZ= -376.0767 XXXY= 0.0002 XXXZ= -2.4922 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 24.2591 ZZZY= 0.0000 XXYY= -381.1469 XXZZ= -275.0182 YYZZ= -183.2624 XXYZ= -0.0001 YYXZ= 2.6381 ZZXY= 0.0000 N-N= 8.159600438809D+02 E-N=-3.051878055194D+03 KE= 6.043812237630D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.087043 28.830187 2 O -19.041062 28.832084 3 O -19.040539 28.830743 4 O -10.265958 15.805510 5 O -10.264915 15.799467 6 O -10.167147 15.826186 7 O -10.166197 15.812041 8 O -10.165263 15.800242 9 O -10.164192 15.810129 10 O -10.153492 15.819790 11 O -10.152674 15.808602 12 O -10.146345 15.803772 13 O -10.145069 15.809425 14 O -1.114969 2.436933 15 O -1.070593 2.722862 16 O -1.026514 2.813816 17 O -0.876610 1.409614 18 O -0.824077 1.727502 19 O -0.775238 1.528272 20 O -0.774228 1.473023 21 O -0.687580 1.898029 22 O -0.647378 1.439083 23 O -0.625342 1.423889 24 O -0.605515 1.796580 25 O -0.577653 1.506928 26 O -0.540277 0.945718 27 O -0.501941 1.349365 28 O -0.495509 1.307661 29 O -0.493190 1.306697 30 O -0.468247 1.338947 31 O -0.458686 1.553072 32 O -0.452941 1.362083 33 O -0.441159 1.241935 34 O -0.431431 2.300099 35 O -0.420421 1.263727 36 O -0.419670 2.365405 37 O -0.401049 1.544989 38 O -0.383183 1.262448 39 O -0.372993 2.309145 40 O -0.362260 1.390762 41 O -0.360186 1.380496 42 O -0.342168 1.306201 43 O -0.302655 2.352708 44 O -0.290695 2.252757 45 O -0.270662 1.438441 46 O -0.264919 2.413419 47 O -0.239294 1.439825 48 V -0.067687 1.855678 49 V -0.047891 1.498272 50 V 0.025451 1.649478 51 V 0.051255 2.298220 52 V 0.073973 1.040181 53 V 0.115681 1.016207 54 V 0.118404 1.821413 55 V 0.120826 1.088655 56 V 0.130541 1.328860 57 V 0.154583 1.408526 58 V 0.155848 2.598601 59 V 0.164918 1.691387 60 V 0.166463 1.690692 61 V 0.191694 1.945678 62 V 0.199971 1.434239 63 V 0.209681 1.681409 64 V 0.232978 1.666985 65 V 0.235509 1.548377 66 V 0.238698 1.491348 67 V 0.264679 2.328881 68 V 0.286964 1.774728 69 V 0.307597 1.696323 70 V 0.335940 2.815142 71 V 0.377986 2.193691 72 V 0.419570 2.817949 73 V 0.440100 2.370974 74 V 0.477769 2.217316 75 V 0.486332 2.364610 76 V 0.613795 2.317595 77 V 0.637828 2.359973 78 V 0.651974 2.224016 79 V 0.678981 2.575690 80 V 0.685639 2.611963 81 V 0.693363 2.494028 82 V 0.725669 2.390375 83 V 0.726689 2.520607 84 V 0.743920 2.611156 85 V 0.752857 2.751679 86 V 0.753921 2.715723 87 V 0.764508 2.647833 88 V 0.781427 2.963745 89 V 0.787049 3.410930 90 V 0.818466 3.115048 91 V 0.828911 2.982428 92 V 0.867168 2.706065 93 V 0.879143 2.949980 94 V 0.882052 2.717829 95 V 0.914783 2.635193 96 V 0.927944 2.970641 97 V 0.942480 3.048744 98 V 0.981791 3.078207 99 V 0.992455 2.703306 100 V 1.000247 3.039848 101 V 1.003029 3.008202 102 V 1.025152 2.877423 103 V 1.025477 2.862568 104 V 1.052918 2.953282 105 V 1.060303 3.042034 106 V 1.076648 3.095035 107 V 1.084234 3.048356 108 V 1.102667 2.920547 109 V 1.115137 3.039929 110 V 1.192649 2.869729 111 V 1.222429 2.574116 112 V 1.256904 3.237087 113 V 1.328492 2.858997 114 V 1.349812 2.902847 115 V 1.419542 2.955441 116 V 1.453809 3.213428 117 V 1.473118 4.767851 118 V 1.497402 3.863546 119 V 1.551845 4.461385 120 V 1.567132 4.747412 121 V 1.578266 4.349979 122 V 1.611459 4.672205 123 V 1.612393 3.645188 124 V 1.665191 4.246800 125 V 1.693024 4.727581 126 V 1.722879 3.829212 127 V 1.787699 4.324460 128 V 1.819346 3.855329 129 V 1.842516 3.519624 130 V 2.095312 5.164270 131 V 2.130348 3.534858 132 V 2.214306 3.756288 133 V 2.305012 3.728194 134 V 2.875949 4.354961 135 V 3.163791 6.699480 136 V 3.339496 6.797551 137 V 3.541441 6.786339 Total kinetic energy from orbitals= 6.043812237630D+02 Exact polarizability: 105.237 0.000 115.604 0.546 0.000 85.539 Approx polarizability: 160.534 0.000 238.359 -3.575 0.000 155.089 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 --- -361.1225 -18.4448 -7.3828 -0.0008 -0.0005 -0.0002 Low frequencies --- 9.3076 53.8464 121.1709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.0619795 29.4562698 7.0631573 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 -- -361.1217 53.4132 121.1707 Red. masses -- 7.4892 4.2638 7.6012 Frc consts -- 0.5754 0.0072 0.0658 IR Inten -- 5.4505 1.7098 0.2820 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.26 -0.02 0.07 -0.03 0.02 -0.16 0.03 2 6 0.27 -0.07 -0.26 0.02 0.07 0.03 -0.02 -0.16 -0.03 3 8 0.00 0.00 0.03 0.00 -0.08 0.00 0.00 -0.04 0.00 4 1 -0.06 0.03 0.03 0.07 0.12 0.05 -0.02 -0.21 -0.07 5 1 -0.06 -0.03 0.03 -0.07 0.12 -0.05 0.02 -0.21 0.07 6 6 0.04 -0.01 -0.02 0.03 -0.02 0.08 -0.12 -0.08 0.04 7 6 0.04 0.01 -0.02 -0.03 -0.02 -0.08 0.12 -0.08 -0.04 8 8 -0.02 0.00 0.02 0.05 -0.05 0.17 -0.33 -0.03 0.17 9 8 -0.02 0.00 0.02 -0.05 -0.05 -0.17 0.33 -0.03 -0.17 10 6 -0.26 -0.10 0.25 0.09 0.03 0.12 -0.12 0.07 0.09 11 6 -0.26 0.10 0.25 -0.09 0.03 -0.12 0.12 0.07 -0.09 12 6 0.01 -0.06 -0.02 0.06 0.15 0.05 -0.07 0.10 0.05 13 6 0.01 0.06 -0.02 -0.06 0.15 -0.05 0.07 0.10 -0.05 14 1 -0.21 0.08 0.18 -0.19 0.04 -0.19 0.27 0.04 -0.18 15 1 -0.21 -0.08 0.18 0.19 0.04 0.19 -0.27 0.04 0.18 16 6 -0.02 0.00 0.02 -0.01 -0.12 -0.12 0.03 0.13 0.00 17 1 -0.12 -0.02 -0.18 -0.06 -0.08 -0.25 0.08 0.16 0.09 18 1 0.14 0.00 0.02 0.06 -0.27 -0.17 -0.04 0.12 0.00 19 6 -0.02 0.00 0.02 0.01 -0.12 0.12 -0.03 0.13 0.00 20 1 -0.12 0.02 -0.18 0.06 -0.08 0.25 -0.08 0.16 -0.09 21 1 0.14 0.00 0.02 -0.06 -0.27 0.17 0.04 0.12 0.00 22 1 0.19 0.01 -0.12 0.12 0.26 0.09 -0.15 0.09 0.11 23 1 0.19 -0.01 -0.12 -0.12 0.26 -0.09 0.15 0.09 -0.11 4 5 6 A A A Frequencies -- 134.9625 175.7450 176.5922 Red. masses -- 7.2068 2.7823 14.6421 Frc consts -- 0.0773 0.0506 0.2690 IR Inten -- 3.9790 0.3946 0.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.15 0.01 0.04 -0.02 0.00 0.00 0.04 2 6 -0.03 0.00 0.15 -0.01 0.04 0.02 0.00 0.00 0.04 3 8 0.18 0.00 -0.05 0.00 0.05 0.00 0.58 0.00 -0.52 4 1 -0.07 -0.01 0.17 0.02 0.05 0.01 -0.10 0.01 0.12 5 1 -0.07 0.01 0.17 -0.02 0.05 -0.01 -0.10 -0.01 0.12 6 6 0.12 -0.01 -0.01 0.01 0.04 0.01 0.08 0.01 -0.04 7 6 0.12 0.01 -0.01 -0.01 0.04 -0.01 0.08 -0.01 -0.04 8 8 0.24 -0.02 -0.16 0.00 0.05 0.00 -0.25 0.06 0.27 9 8 0.24 0.02 -0.16 0.00 0.05 0.00 -0.25 -0.06 0.27 10 6 -0.15 -0.01 0.06 -0.13 -0.08 0.06 -0.03 0.00 0.00 11 6 -0.15 0.01 0.06 0.13 -0.08 -0.06 -0.03 0.00 0.00 12 6 -0.25 0.00 0.09 -0.03 -0.09 0.01 -0.08 0.00 0.02 13 6 -0.25 0.00 0.09 0.03 -0.09 -0.01 -0.08 0.00 0.02 14 1 -0.18 0.01 0.09 0.18 -0.08 -0.04 0.02 -0.01 -0.02 15 1 -0.18 -0.01 0.09 -0.18 -0.08 0.04 0.02 0.01 -0.02 16 6 -0.07 0.00 -0.06 0.14 -0.01 -0.13 -0.01 0.00 -0.03 17 1 -0.11 0.00 -0.16 0.14 0.23 -0.32 -0.02 0.00 -0.05 18 1 0.04 0.00 -0.06 0.35 -0.18 -0.18 0.02 0.00 -0.03 19 6 -0.07 0.00 -0.06 -0.14 -0.01 0.13 -0.01 0.00 -0.03 20 1 -0.11 0.00 -0.16 -0.14 0.23 0.32 -0.02 0.00 -0.05 21 1 0.04 0.00 -0.06 -0.35 -0.18 0.18 0.02 0.00 -0.03 22 1 -0.33 0.00 0.16 -0.03 -0.10 0.00 -0.10 -0.01 0.04 23 1 -0.33 0.00 0.16 0.03 -0.10 0.00 -0.10 0.01 0.04 7 8 9 A A A Frequencies -- 210.6907 228.5441 362.3331 Red. masses -- 2.6090 3.8561 3.2069 Frc consts -- 0.0682 0.1187 0.2481 IR Inten -- 0.3786 2.8322 0.4365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.04 0.03 -0.01 0.04 0.10 -0.01 -0.14 2 6 -0.03 0.05 0.04 0.03 0.01 0.04 0.10 0.01 -0.14 3 8 0.00 0.03 0.00 0.06 0.00 0.02 -0.04 0.00 -0.01 4 1 0.02 0.06 0.01 0.07 0.00 0.01 0.14 0.00 -0.18 5 1 -0.02 0.06 -0.01 0.07 0.00 0.01 0.14 0.00 -0.18 6 6 0.03 0.02 0.03 0.06 0.00 0.04 0.03 0.00 -0.05 7 6 -0.03 0.02 -0.03 0.06 0.00 0.04 0.03 0.00 -0.05 8 8 0.05 0.02 0.02 0.09 -0.02 0.07 0.02 -0.01 0.04 9 8 -0.05 0.02 -0.02 0.09 0.02 0.07 0.02 0.01 0.04 10 6 -0.12 -0.06 0.13 -0.07 0.01 -0.10 0.10 0.02 -0.06 11 6 0.12 -0.06 -0.13 -0.07 -0.01 -0.10 0.10 -0.02 -0.06 12 6 -0.09 0.01 0.07 0.07 0.00 -0.16 -0.17 0.00 0.08 13 6 0.09 0.01 -0.07 0.07 0.00 -0.16 -0.17 0.00 0.08 14 1 0.15 -0.07 -0.20 -0.09 0.00 -0.13 0.18 -0.04 -0.11 15 1 -0.15 -0.07 0.20 -0.09 0.00 -0.13 0.18 0.04 -0.11 16 6 -0.05 -0.06 0.09 -0.22 0.00 0.09 -0.04 0.01 0.10 17 1 0.05 -0.16 0.39 -0.14 0.01 0.26 0.05 -0.01 0.31 18 1 -0.34 0.04 0.12 -0.39 0.00 0.08 -0.24 0.01 0.10 19 6 0.05 -0.06 -0.09 -0.22 0.00 0.09 -0.04 -0.01 0.10 20 1 -0.05 -0.16 -0.39 -0.14 -0.01 0.26 0.05 0.01 0.31 21 1 0.34 0.04 -0.12 -0.39 0.00 0.08 -0.24 -0.01 0.10 22 1 -0.17 0.01 0.13 0.19 0.00 -0.25 -0.31 0.01 0.20 23 1 0.17 0.01 -0.13 0.19 0.00 -0.25 -0.31 -0.01 0.20 10 11 12 A A A Frequencies -- 392.8290 438.6045 544.5132 Red. masses -- 10.5664 5.9998 3.9155 Frc consts -- 0.9607 0.6800 0.6840 IR Inten -- 5.5734 0.8597 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 0.11 -0.25 -0.03 0.29 0.02 -0.02 0.00 2 6 0.18 -0.02 0.11 0.25 -0.03 -0.29 -0.02 -0.02 0.00 3 8 0.21 0.00 0.28 0.00 0.04 0.00 0.00 0.03 0.00 4 1 0.26 0.01 0.09 0.25 -0.14 -0.39 -0.06 -0.03 0.00 5 1 0.26 -0.01 0.09 -0.25 -0.14 0.39 0.06 -0.03 0.00 6 6 0.08 0.03 0.10 0.12 0.06 -0.15 -0.01 0.02 0.00 7 6 0.08 -0.03 0.10 -0.12 0.06 0.15 0.01 0.02 0.00 8 8 -0.26 0.24 -0.28 0.01 0.04 0.13 0.03 0.00 0.02 9 8 -0.26 -0.24 -0.28 -0.01 0.04 -0.13 -0.03 0.00 -0.02 10 6 0.03 0.01 -0.06 0.00 -0.01 -0.05 0.14 -0.02 0.04 11 6 0.03 -0.01 -0.06 0.00 -0.01 0.05 -0.14 -0.02 -0.04 12 6 -0.05 0.00 -0.02 -0.08 -0.01 0.02 -0.08 -0.14 0.19 13 6 -0.05 0.00 -0.02 0.08 -0.01 -0.02 0.08 -0.14 -0.19 14 1 0.11 -0.02 -0.11 0.00 -0.02 -0.01 0.05 -0.05 0.05 15 1 0.11 0.02 -0.11 0.00 -0.02 0.01 -0.05 -0.05 -0.05 16 6 -0.05 0.00 0.05 0.02 -0.07 0.03 -0.13 0.14 -0.08 17 1 0.01 0.00 0.17 0.02 -0.07 0.01 -0.21 0.09 -0.21 18 1 -0.17 0.00 0.04 0.03 -0.05 0.04 -0.03 0.08 -0.11 19 6 -0.05 0.00 0.05 -0.02 -0.07 -0.03 0.13 0.14 0.08 20 1 0.01 0.00 0.17 -0.02 -0.07 -0.01 0.21 0.09 0.21 21 1 -0.17 0.00 0.04 -0.03 -0.05 -0.04 0.03 0.08 0.11 22 1 -0.05 0.01 0.00 -0.17 -0.06 0.06 -0.28 -0.07 0.40 23 1 -0.05 -0.01 0.00 0.17 -0.06 -0.06 0.28 -0.07 -0.40 13 14 15 A A A Frequencies -- 558.1851 579.5553 595.0048 Red. masses -- 3.5294 4.4090 6.2706 Frc consts -- 0.6479 0.8725 1.3080 IR Inten -- 0.8898 7.8130 0.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.07 0.17 -0.09 0.01 0.05 -0.03 -0.03 2 6 -0.07 -0.07 -0.07 -0.17 -0.09 -0.01 0.05 0.03 -0.03 3 8 0.00 0.07 0.00 0.00 0.08 0.00 -0.07 0.00 -0.02 4 1 -0.10 -0.22 -0.18 -0.37 -0.26 -0.04 0.08 -0.06 -0.13 5 1 0.10 -0.22 0.18 0.37 -0.26 0.04 0.08 0.06 -0.13 6 6 -0.04 0.06 -0.07 -0.15 0.10 -0.06 0.04 0.11 -0.05 7 6 0.04 0.06 0.07 0.15 0.10 0.06 0.04 -0.11 -0.05 8 8 0.08 -0.02 0.08 0.12 -0.05 0.08 0.02 0.12 0.03 9 8 -0.08 -0.02 -0.08 -0.12 -0.05 -0.08 0.02 -0.12 0.03 10 6 -0.05 -0.05 0.11 0.00 0.04 -0.09 -0.02 0.31 0.01 11 6 0.05 -0.05 -0.11 0.00 0.04 0.09 -0.02 -0.31 0.01 12 6 0.20 -0.05 -0.03 -0.14 0.07 -0.02 0.12 0.03 0.19 13 6 -0.20 -0.05 0.03 0.14 0.07 0.02 0.12 -0.03 0.19 14 1 0.05 -0.04 0.02 -0.03 0.03 -0.04 -0.13 -0.29 0.01 15 1 -0.05 -0.04 -0.02 0.03 0.03 0.04 -0.13 0.29 0.01 16 6 -0.03 0.09 -0.03 0.05 -0.08 0.03 -0.16 -0.07 -0.12 17 1 0.05 0.07 0.16 0.00 -0.03 -0.13 -0.13 0.11 -0.21 18 1 -0.21 0.10 -0.03 0.20 -0.09 0.03 0.08 0.03 -0.08 19 6 0.03 0.09 0.03 -0.05 -0.08 -0.03 -0.16 0.07 -0.12 20 1 -0.05 0.07 -0.16 0.00 -0.03 0.13 -0.13 -0.11 -0.21 21 1 0.21 0.10 0.03 -0.20 -0.09 -0.03 0.08 -0.03 -0.08 22 1 0.43 0.04 -0.14 -0.28 -0.02 0.03 0.07 -0.20 0.06 23 1 -0.43 0.04 0.14 0.28 -0.02 -0.03 0.07 0.20 0.06 16 17 18 A A A Frequencies -- 616.3526 718.9377 719.1154 Red. masses -- 9.0363 8.1006 3.3257 Frc consts -- 2.0226 2.4669 1.0133 IR Inten -- 3.6245 39.6879 30.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.10 0.36 0.15 0.04 -0.01 -0.04 2 6 -0.01 0.04 0.06 -0.10 0.36 -0.15 0.04 0.01 -0.04 3 8 -0.19 0.00 -0.12 0.00 -0.17 0.00 0.07 0.00 -0.12 4 1 -0.25 -0.20 -0.02 0.02 0.34 -0.25 0.40 -0.03 -0.30 5 1 -0.25 0.20 -0.02 -0.02 0.34 0.25 0.40 0.03 -0.30 6 6 0.02 0.31 -0.07 -0.19 0.00 -0.22 -0.20 0.04 0.20 7 6 0.02 -0.31 -0.07 0.19 0.00 0.22 -0.19 -0.04 0.20 8 8 0.10 0.33 0.08 -0.08 -0.18 -0.04 0.05 0.02 -0.05 9 8 0.10 -0.33 0.08 0.08 -0.18 0.04 0.05 -0.02 -0.05 10 6 -0.01 -0.17 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 11 6 -0.01 0.17 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 12 6 -0.05 0.00 -0.10 -0.01 -0.03 0.03 0.04 0.01 -0.01 13 6 -0.05 0.00 -0.10 0.01 -0.03 -0.03 0.04 -0.01 -0.01 14 1 -0.09 0.19 0.10 -0.08 0.02 0.08 -0.22 0.05 0.14 15 1 -0.09 -0.19 0.10 0.08 0.02 -0.08 -0.22 -0.05 0.14 16 6 0.07 0.03 0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 17 1 0.05 -0.05 0.06 0.03 0.01 0.04 0.03 -0.03 0.06 18 1 -0.02 -0.03 0.03 -0.06 -0.01 -0.02 -0.04 0.01 0.01 19 6 0.07 -0.03 0.06 -0.01 0.00 0.02 0.01 0.02 0.00 20 1 0.05 0.05 0.06 -0.03 0.01 -0.04 0.03 0.03 0.06 21 1 -0.02 0.03 0.03 0.06 -0.01 0.02 -0.04 -0.01 0.01 22 1 -0.09 0.11 0.01 -0.01 -0.02 0.03 -0.22 -0.05 0.16 23 1 -0.09 -0.11 0.01 0.01 -0.02 -0.03 -0.22 0.05 0.16 19 20 21 A A A Frequencies -- 739.7348 759.9959 820.1769 Red. masses -- 1.3038 8.7416 2.3491 Frc consts -- 0.4203 2.9749 0.9311 IR Inten -- 28.6534 0.4913 16.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.18 -0.01 0.17 -0.02 -0.02 0.01 2 6 0.02 -0.01 0.00 0.18 -0.01 -0.17 -0.02 0.02 0.01 3 8 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 0.00 0.01 4 1 -0.06 -0.02 0.04 0.30 0.02 -0.21 0.37 -0.05 -0.29 5 1 -0.06 0.02 0.04 -0.30 0.02 0.21 0.37 0.05 -0.29 6 6 -0.06 0.02 0.05 -0.36 0.06 0.36 0.03 -0.01 -0.03 7 6 -0.06 -0.02 0.05 0.36 0.06 -0.36 0.03 0.01 -0.03 8 8 0.02 0.01 -0.01 0.09 0.00 -0.09 -0.01 0.00 0.01 9 8 0.02 -0.01 -0.01 -0.09 0.00 0.09 -0.01 0.00 0.01 10 6 0.00 0.01 0.01 -0.01 0.00 0.02 0.06 -0.12 0.04 11 6 0.00 -0.01 0.01 0.01 0.00 -0.02 0.06 0.12 0.04 12 6 -0.05 -0.01 0.03 -0.01 -0.02 0.03 0.03 0.00 0.04 13 6 -0.05 0.01 0.03 0.01 -0.02 -0.03 0.03 0.00 0.04 14 1 0.42 -0.10 -0.28 0.00 0.00 0.00 0.18 0.11 0.12 15 1 0.42 0.10 -0.28 0.00 0.00 0.00 0.18 -0.11 0.12 16 6 0.00 0.03 0.00 0.03 0.00 -0.01 -0.12 0.14 -0.05 17 1 -0.03 0.02 -0.06 0.07 0.01 0.09 -0.16 0.22 -0.21 18 1 0.07 0.00 -0.01 -0.06 0.02 0.00 0.09 0.02 -0.09 19 6 0.00 -0.03 0.00 -0.03 0.00 0.01 -0.12 -0.14 -0.05 20 1 -0.03 -0.02 -0.06 -0.07 0.01 -0.09 -0.16 -0.22 -0.21 21 1 0.07 0.00 -0.01 0.06 0.02 0.00 0.09 -0.02 -0.09 22 1 0.38 0.06 -0.25 0.08 0.00 -0.03 0.03 0.07 0.10 23 1 0.38 -0.06 -0.25 -0.08 0.00 0.03 0.03 -0.07 0.10 22 23 24 A A A Frequencies -- 825.7121 838.5711 847.0919 Red. masses -- 1.4847 9.9715 1.4496 Frc consts -- 0.5964 4.1313 0.6128 IR Inten -- 17.5019 114.6574 0.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.04 0.08 0.00 0.01 -0.02 -0.01 2 6 0.01 -0.01 -0.02 0.04 0.08 0.00 -0.01 -0.02 0.01 3 8 0.01 0.00 0.01 0.00 0.64 0.00 0.00 0.03 0.00 4 1 -0.27 0.04 0.20 0.34 0.18 -0.08 0.02 -0.02 -0.01 5 1 -0.27 -0.04 0.20 -0.34 0.18 0.08 -0.02 -0.02 0.01 6 6 -0.02 0.01 0.02 -0.01 -0.22 0.06 0.01 -0.01 0.00 7 6 -0.02 -0.01 0.02 0.01 -0.22 -0.06 -0.01 -0.01 0.00 8 8 0.01 0.00 0.00 -0.01 -0.23 0.01 0.00 -0.01 0.00 9 8 0.01 0.00 0.00 0.01 -0.23 -0.01 0.00 -0.01 0.00 10 6 0.02 -0.02 0.03 0.00 0.00 -0.02 -0.02 0.05 0.02 11 6 0.02 0.02 0.03 0.00 0.00 0.02 0.02 0.05 -0.02 12 6 0.03 -0.01 0.03 0.01 0.01 -0.03 -0.05 -0.04 0.09 13 6 0.03 0.01 0.03 -0.01 0.01 0.03 0.05 -0.04 -0.09 14 1 0.09 0.01 0.07 0.09 -0.02 -0.04 -0.46 0.17 0.37 15 1 0.09 -0.01 0.07 -0.09 -0.02 0.04 0.46 0.17 -0.37 16 6 -0.02 0.07 -0.10 -0.02 0.00 0.01 0.06 -0.01 -0.01 17 1 0.05 -0.18 0.27 -0.06 -0.02 -0.07 0.12 -0.01 0.13 18 1 -0.35 0.34 -0.02 0.05 -0.02 0.00 -0.11 0.00 -0.01 19 6 -0.02 -0.07 -0.10 0.02 0.00 -0.01 -0.06 -0.01 0.01 20 1 0.05 0.18 0.27 0.06 -0.02 0.07 -0.12 -0.01 -0.13 21 1 -0.35 -0.34 -0.02 -0.05 -0.02 0.00 0.11 0.00 0.01 22 1 -0.05 -0.03 0.07 -0.07 -0.03 0.00 0.22 0.02 -0.09 23 1 -0.05 0.03 0.07 0.07 -0.03 0.00 -0.22 0.02 0.09 25 26 27 A A A Frequencies -- 855.7008 870.8522 909.0840 Red. masses -- 7.1125 1.3029 2.5052 Frc consts -- 3.0684 0.5822 1.2198 IR Inten -- 2.0635 44.7856 3.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.01 -0.27 0.05 0.02 0.00 0.03 0.00 0.01 2 6 -0.26 0.01 -0.27 0.05 -0.02 0.00 -0.03 0.00 -0.01 3 8 0.30 0.00 0.28 -0.02 0.00 -0.03 0.00 -0.02 0.00 4 1 -0.36 0.12 -0.14 -0.34 0.07 0.31 0.12 -0.07 -0.16 5 1 -0.36 -0.12 -0.14 -0.34 -0.07 0.31 -0.12 -0.07 0.16 6 6 -0.02 0.08 0.03 -0.03 0.00 0.03 0.01 0.00 0.02 7 6 -0.02 -0.08 0.03 -0.03 0.00 0.03 -0.01 0.00 -0.02 8 8 0.07 0.08 0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 9 8 0.07 -0.08 0.04 0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.02 0.00 -0.01 0.05 -0.01 -0.02 -0.10 0.13 -0.02 11 6 0.02 0.00 -0.01 0.05 0.01 -0.02 0.10 0.13 0.02 12 6 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.04 -0.04 -0.06 13 6 0.00 0.00 0.00 0.03 0.01 -0.02 0.04 -0.04 0.06 14 1 0.03 0.00 -0.03 0.08 0.00 -0.04 0.17 0.13 0.11 15 1 0.03 0.00 -0.03 0.08 0.00 -0.04 -0.17 0.13 -0.11 16 6 -0.01 -0.01 0.03 -0.06 0.01 0.02 -0.14 -0.04 -0.10 17 1 -0.05 0.12 -0.17 -0.07 0.24 -0.19 -0.19 -0.18 -0.12 18 1 0.16 -0.15 -0.02 0.16 -0.19 -0.05 -0.20 -0.24 -0.18 19 6 -0.01 0.01 0.03 -0.06 -0.01 0.02 0.14 -0.04 0.10 20 1 -0.05 -0.12 -0.17 -0.07 -0.24 -0.19 0.19 -0.18 0.12 21 1 0.16 0.15 -0.02 0.16 0.19 -0.05 0.20 -0.24 0.18 22 1 -0.01 0.02 0.02 -0.25 -0.03 0.18 0.01 -0.23 -0.23 23 1 -0.01 -0.02 0.02 -0.25 0.03 0.18 -0.01 -0.23 0.23 28 29 30 A A A Frequencies -- 953.8925 990.3599 995.0548 Red. masses -- 1.4184 1.3195 1.9212 Frc consts -- 0.7604 0.7625 1.1208 IR Inten -- 0.3091 1.8055 6.9978 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.00 0.02 -0.01 -0.02 0.03 0.00 -0.01 2 6 -0.09 0.01 0.00 0.02 0.01 -0.02 -0.03 0.00 0.01 3 8 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 0.41 -0.16 -0.46 -0.08 0.10 0.12 0.13 -0.06 -0.15 5 1 -0.41 -0.16 0.46 -0.08 -0.10 0.12 -0.13 -0.06 0.15 6 6 0.03 -0.01 0.04 -0.01 0.00 0.02 0.01 0.00 0.01 7 6 -0.03 -0.01 -0.04 -0.01 0.00 0.02 -0.01 0.00 -0.01 8 8 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 9 8 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 10 6 0.01 -0.06 0.01 0.07 0.03 -0.02 0.00 0.10 0.00 11 6 -0.01 -0.06 -0.01 0.07 -0.03 -0.02 0.00 0.10 0.00 12 6 -0.02 0.03 -0.02 -0.06 0.04 0.01 0.13 -0.05 0.02 13 6 0.02 0.03 0.02 -0.06 -0.04 0.01 -0.13 -0.05 -0.02 14 1 -0.18 -0.03 0.03 -0.32 0.07 0.41 0.07 0.10 0.05 15 1 0.18 -0.03 -0.03 -0.32 -0.07 0.41 -0.07 0.10 -0.05 16 6 -0.02 0.02 0.03 -0.01 0.04 0.00 0.08 -0.04 0.01 17 1 -0.06 0.06 -0.09 0.03 0.16 0.00 0.10 -0.08 0.09 18 1 0.15 0.05 0.05 0.03 -0.01 -0.01 -0.07 -0.04 0.01 19 6 0.02 0.02 -0.03 -0.01 -0.04 0.00 -0.08 -0.04 -0.01 20 1 0.06 0.06 0.09 0.03 -0.16 0.00 -0.10 -0.08 -0.09 21 1 -0.15 0.05 -0.05 0.03 0.01 -0.01 0.07 -0.04 -0.01 22 1 -0.03 0.04 -0.01 0.30 0.12 -0.22 -0.43 -0.12 0.40 23 1 0.03 0.04 0.01 0.30 -0.12 -0.22 0.43 -0.12 -0.40 31 32 33 A A A Frequencies -- 1013.4491 1027.6348 1043.9159 Red. masses -- 3.1833 1.7397 2.1638 Frc consts -- 1.9263 1.0824 1.3893 IR Inten -- 4.2472 0.2768 28.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.02 0.02 -0.06 -0.05 -0.14 2 6 -0.01 0.00 0.00 -0.05 0.02 -0.02 0.06 -0.05 0.14 3 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 -0.03 -0.06 -0.02 -0.08 -0.13 0.62 0.16 0.00 5 1 0.05 0.03 -0.06 0.02 -0.08 0.13 -0.62 0.16 0.00 6 6 0.00 0.00 -0.01 0.03 -0.02 0.03 -0.09 0.07 -0.11 7 6 0.00 0.00 -0.01 -0.03 -0.02 -0.03 0.09 0.07 0.11 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 10 6 -0.07 0.15 0.04 0.05 0.07 -0.02 0.02 0.02 -0.01 11 6 -0.07 -0.15 0.04 -0.05 0.07 0.02 -0.02 0.02 0.01 12 6 -0.01 0.13 -0.13 -0.01 -0.05 0.10 -0.01 -0.01 0.02 13 6 -0.01 -0.13 -0.13 0.01 -0.05 -0.10 0.01 -0.01 -0.02 14 1 0.29 -0.20 0.18 0.40 -0.02 -0.25 0.12 -0.02 -0.09 15 1 0.29 0.20 0.18 -0.40 -0.02 0.25 -0.12 -0.02 0.09 16 6 0.06 0.17 0.06 0.05 -0.03 0.06 0.01 -0.01 0.00 17 1 0.02 0.12 0.02 0.00 -0.04 -0.04 0.01 -0.03 0.03 18 1 0.20 0.28 0.11 0.11 -0.02 0.07 -0.01 0.01 0.01 19 6 0.06 -0.17 0.06 -0.05 -0.03 -0.06 -0.01 -0.01 0.00 20 1 0.02 -0.12 0.02 0.00 -0.04 0.04 -0.01 -0.03 -0.03 21 1 0.20 -0.28 0.11 -0.11 -0.02 -0.07 0.01 0.01 -0.01 22 1 -0.30 0.06 0.03 0.41 0.05 -0.16 0.11 0.00 -0.06 23 1 -0.30 -0.06 0.03 -0.41 0.05 0.16 -0.11 0.00 0.06 34 35 36 A A A Frequencies -- 1068.0704 1071.9067 1107.1818 Red. masses -- 2.0386 1.5018 2.1280 Frc consts -- 1.3702 1.0166 1.5370 IR Inten -- 0.3396 37.7221 0.5439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.05 -0.06 -0.04 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 -0.05 0.06 -0.04 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 4 1 -0.05 0.06 0.12 0.25 0.59 0.24 0.01 -0.01 -0.01 5 1 0.05 0.06 -0.12 0.25 -0.59 0.24 0.01 0.01 -0.01 6 6 -0.02 0.01 -0.02 0.07 -0.03 0.06 0.00 0.00 0.00 7 6 0.02 0.01 0.02 0.07 0.03 0.06 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 10 6 -0.08 0.03 0.06 -0.02 -0.01 0.00 0.05 0.00 0.08 11 6 0.08 0.03 -0.06 -0.02 0.01 0.00 0.05 0.00 0.08 12 6 0.06 -0.02 0.04 0.01 0.00 0.00 -0.02 0.12 -0.06 13 6 -0.06 -0.02 -0.04 0.01 0.00 0.00 -0.02 -0.12 -0.06 14 1 -0.15 0.09 0.12 0.06 -0.01 -0.05 0.31 -0.03 0.21 15 1 0.15 0.09 -0.12 0.06 0.01 -0.05 0.31 0.03 0.21 16 6 -0.07 -0.01 0.15 0.01 0.00 0.00 -0.05 -0.14 -0.04 17 1 -0.24 0.10 -0.33 -0.02 -0.06 -0.01 -0.07 -0.21 -0.03 18 1 0.40 -0.16 0.11 0.00 0.01 0.01 -0.10 -0.14 -0.04 19 6 0.07 -0.01 -0.15 0.01 0.00 0.00 -0.05 0.14 -0.04 20 1 0.24 0.10 0.33 -0.02 0.06 -0.01 -0.07 0.21 -0.03 21 1 -0.40 -0.16 -0.11 0.00 -0.01 0.01 -0.10 0.14 -0.04 22 1 0.02 -0.02 0.07 -0.01 0.00 0.01 0.03 0.46 0.12 23 1 -0.02 -0.02 -0.07 -0.01 0.00 0.01 0.03 -0.46 0.12 37 38 39 A A A Frequencies -- 1193.0105 1222.6128 1234.1051 Red. masses -- 3.4542 1.1937 1.0302 Frc consts -- 2.8966 1.0513 0.9245 IR Inten -- 171.8762 1.1101 1.2633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.08 -0.08 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 3 8 -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 -0.47 -0.29 -0.03 0.00 0.02 -0.05 -0.03 0.00 5 1 -0.27 0.47 -0.29 0.03 0.00 -0.02 -0.05 0.03 0.00 6 6 0.18 -0.10 0.18 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.18 0.10 0.18 0.00 0.00 0.00 0.01 0.00 0.01 8 8 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 0.01 0.03 0.04 0.06 0.00 0.00 -0.01 11 6 0.02 -0.01 0.01 -0.03 0.04 -0.06 0.00 0.00 -0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 0.02 0.01 13 6 -0.01 0.01 -0.01 0.01 -0.04 0.03 0.01 -0.02 0.01 14 1 0.01 0.00 0.08 -0.30 0.05 -0.46 -0.26 0.02 -0.32 15 1 0.01 0.00 0.08 0.30 0.05 0.46 -0.26 -0.02 -0.32 16 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 17 1 0.01 0.03 0.01 0.03 0.09 0.01 -0.02 0.01 -0.02 18 1 -0.01 -0.02 -0.01 0.02 0.05 0.02 0.16 0.28 0.11 19 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 20 1 0.01 -0.03 0.01 -0.03 0.09 -0.01 -0.02 -0.01 -0.02 21 1 -0.01 0.02 -0.01 -0.02 0.05 -0.02 0.16 -0.28 0.11 22 1 0.00 -0.06 -0.05 -0.08 -0.36 -0.20 0.09 0.39 0.21 23 1 0.00 0.06 -0.05 0.08 -0.36 0.20 0.09 -0.39 0.21 40 41 42 A A A Frequencies -- 1281.4080 1317.3680 1326.7561 Red. masses -- 1.1007 1.6482 1.0779 Frc consts -- 1.0649 1.6853 1.1180 IR Inten -- 1.4514 9.6058 1.5220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 2 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.02 -0.01 0.09 0.06 0.02 0.00 -0.05 -0.03 5 1 0.06 -0.02 -0.01 0.09 -0.06 0.02 0.00 -0.05 0.03 6 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.03 0.01 0.04 0.06 -0.01 0.06 0.02 0.00 -0.02 11 6 -0.03 -0.01 0.04 0.06 0.01 0.06 -0.02 0.00 0.02 12 6 0.00 0.00 -0.01 -0.04 -0.06 -0.06 -0.01 0.00 -0.01 13 6 0.00 0.00 -0.01 -0.04 0.06 -0.06 0.01 0.00 0.01 14 1 -0.02 -0.02 -0.13 0.06 0.00 0.03 0.02 -0.01 0.01 15 1 -0.02 0.02 -0.13 0.06 0.00 0.03 -0.02 -0.01 -0.01 16 6 0.01 0.00 -0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 17 1 0.31 0.48 0.24 0.12 0.23 0.09 0.18 0.47 0.13 18 1 -0.16 -0.19 -0.11 0.26 0.44 0.20 -0.13 -0.43 -0.13 19 6 0.01 0.00 -0.04 -0.05 0.09 -0.02 0.03 0.00 -0.04 20 1 0.31 -0.48 0.24 0.12 -0.23 0.09 -0.18 0.47 -0.13 21 1 -0.16 0.19 -0.11 0.26 -0.44 0.20 0.13 -0.43 0.13 22 1 0.03 0.13 0.06 -0.08 -0.22 -0.15 -0.01 0.03 0.02 23 1 0.03 -0.13 0.06 -0.08 0.22 -0.15 0.01 0.03 -0.02 43 44 45 A A A Frequencies -- 1344.6875 1399.2944 1424.5948 Red. masses -- 1.6102 1.4395 1.3795 Frc consts -- 1.7154 1.6606 1.6495 IR Inten -- 0.8685 6.2328 1.6139 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 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 0.24 0.58 0.26 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 5 1 -0.24 0.58 -0.26 0.01 -0.03 0.01 0.01 -0.01 0.00 6 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.01 -0.02 0.01 0.07 -0.02 0.08 11 6 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.02 -0.08 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.06 0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 14 1 0.01 0.00 0.00 -0.06 -0.02 -0.06 0.27 -0.03 0.39 15 1 -0.01 0.00 0.00 0.06 -0.02 0.06 -0.27 -0.03 -0.39 16 6 0.01 0.00 0.01 0.08 0.09 0.06 0.03 -0.01 0.03 17 1 0.01 0.03 0.01 -0.20 -0.39 -0.16 0.01 0.01 -0.03 18 1 -0.03 -0.07 -0.02 -0.24 -0.42 -0.15 -0.01 0.00 0.03 19 6 -0.01 0.00 -0.01 -0.08 0.09 -0.06 -0.03 -0.01 -0.03 20 1 -0.01 0.03 -0.01 0.20 -0.39 0.16 -0.01 0.01 0.03 21 1 0.03 -0.07 0.02 0.24 -0.42 0.15 0.01 0.00 -0.03 22 1 -0.01 -0.01 -0.01 0.00 0.04 0.00 -0.10 -0.43 -0.26 23 1 0.01 -0.01 0.01 0.00 0.04 0.00 0.10 -0.43 0.26 46 47 48 A A A Frequencies -- 1458.5808 1493.0016 1541.1909 Red. masses -- 3.2850 1.6974 1.1383 Frc consts -- 4.1177 2.2293 1.5930 IR Inten -- 38.5477 4.8893 8.0927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 2 6 -0.04 -0.26 0.01 0.01 0.04 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 0.14 0.18 -0.02 -0.01 -0.03 0.01 0.00 0.00 5 1 0.33 -0.14 0.18 -0.02 0.01 -0.03 -0.01 0.00 0.00 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.07 0.07 0.05 0.08 0.00 0.10 0.01 0.01 0.02 11 6 0.07 -0.07 0.05 0.08 0.00 0.10 -0.01 0.01 -0.02 12 6 -0.02 -0.11 -0.06 -0.02 0.10 -0.03 -0.02 -0.02 -0.04 13 6 -0.02 0.11 -0.06 -0.02 -0.10 -0.03 0.02 -0.02 0.04 14 1 -0.18 -0.05 -0.07 -0.29 0.01 -0.43 0.02 0.02 0.03 15 1 -0.18 0.05 -0.07 -0.29 -0.01 -0.43 -0.02 0.02 -0.03 16 6 -0.01 0.06 0.00 -0.01 0.03 -0.01 0.03 -0.04 0.02 17 1 -0.13 -0.28 -0.03 -0.06 -0.11 -0.02 -0.09 0.25 -0.41 18 1 -0.06 -0.23 -0.11 -0.08 -0.14 -0.08 -0.43 0.22 0.08 19 6 -0.01 -0.06 0.00 -0.01 -0.03 -0.01 -0.03 -0.04 -0.02 20 1 -0.13 0.28 -0.03 -0.06 0.11 -0.02 0.09 0.25 0.41 21 1 -0.06 0.23 -0.11 -0.08 0.14 -0.08 0.43 0.22 -0.08 22 1 0.01 0.16 0.10 -0.11 -0.27 -0.25 0.01 0.12 0.04 23 1 0.01 -0.16 0.10 -0.11 0.27 -0.25 -0.01 0.12 -0.04 49 50 51 A A A Frequencies -- 1542.0279 1573.3747 1606.3980 Red. masses -- 3.0571 1.2724 2.9477 Frc consts -- 4.2830 1.8558 4.4817 IR Inten -- 9.3770 5.6589 8.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.01 0.00 0.04 -0.01 -0.01 0.00 0.00 2 6 -0.01 -0.18 -0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.13 0.06 0.15 0.01 0.01 0.04 -0.02 0.00 0.01 5 1 0.13 -0.06 0.15 0.01 -0.01 0.04 0.02 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.07 -0.08 -0.02 -0.03 -0.04 0.09 0.08 0.16 11 6 -0.04 0.07 -0.08 -0.02 0.03 -0.04 -0.09 0.08 -0.16 12 6 0.03 0.18 0.08 0.01 0.06 0.03 -0.09 -0.11 -0.17 13 6 0.03 -0.18 0.08 0.01 -0.06 0.03 0.09 -0.11 0.17 14 1 0.02 0.08 -0.03 0.01 0.04 0.01 0.15 0.09 0.18 15 1 0.02 -0.08 -0.03 0.01 -0.04 0.01 -0.15 0.09 -0.18 16 6 0.03 -0.05 0.03 -0.04 0.01 -0.02 0.00 0.00 0.01 17 1 -0.02 0.26 -0.29 0.12 -0.18 0.43 0.07 -0.08 0.21 18 1 -0.25 0.27 0.11 0.48 -0.15 -0.04 0.31 -0.02 0.02 19 6 0.03 0.05 0.03 -0.04 -0.01 -0.02 0.00 0.00 -0.01 20 1 -0.02 -0.26 -0.29 0.12 0.18 0.43 -0.07 -0.08 -0.21 21 1 -0.25 -0.27 0.11 0.48 0.15 -0.04 -0.31 -0.02 -0.02 22 1 -0.03 -0.19 -0.14 0.00 -0.06 -0.04 0.01 0.43 0.11 23 1 -0.03 0.19 -0.14 0.00 0.06 -0.04 -0.01 0.43 -0.11 52 53 54 A A A Frequencies -- 1802.6923 1872.9030 3038.1646 Red. masses -- 12.7351 12.3667 1.0687 Frc consts -- 24.3835 25.5584 5.8120 IR Inten -- 417.0779 190.0660 12.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.02 -0.03 0.05 -0.02 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 -0.03 -0.05 -0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 4 1 0.05 0.10 0.05 0.06 0.14 0.03 0.00 0.00 0.00 5 1 -0.05 0.10 -0.05 0.06 -0.14 0.03 0.00 0.00 0.00 6 6 0.24 0.50 0.17 0.20 0.54 0.14 0.00 0.00 0.00 7 6 -0.24 0.50 -0.17 0.20 -0.54 0.14 0.00 0.00 0.00 8 8 -0.13 -0.34 -0.08 -0.12 -0.32 -0.07 0.00 0.00 0.00 9 8 0.13 -0.34 0.08 -0.12 0.32 -0.07 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.05 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.00 15 1 -0.05 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 17 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 -0.28 18 1 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 -0.05 0.16 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 20 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 0.28 21 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.03 -0.05 -0.16 22 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.7871 3084.5031 3105.0260 Red. masses -- 1.0645 1.0911 1.0957 Frc consts -- 5.8564 6.1161 6.2242 IR Inten -- 22.3797 7.9622 23.2830 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 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 16 6 -0.04 0.02 0.00 0.01 0.02 -0.06 0.02 0.01 -0.06 17 1 0.57 -0.20 -0.27 -0.14 0.05 0.05 -0.21 0.08 0.08 18 1 -0.03 -0.08 0.23 -0.03 -0.24 0.64 -0.03 -0.23 0.62 19 6 -0.04 -0.02 0.00 -0.01 0.02 0.06 0.02 -0.01 -0.06 20 1 0.57 0.20 -0.27 0.14 0.05 -0.05 -0.21 -0.08 0.08 21 1 -0.03 0.08 0.23 0.03 -0.24 -0.64 -0.03 0.23 0.62 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3186.0807 3189.1465 3204.8856 Red. masses -- 1.0858 1.0873 1.0910 Frc consts -- 6.4942 6.5152 6.6027 IR Inten -- 1.5038 0.1852 4.5769 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 0.00 -0.01 0.01 0.00 0.01 -0.01 5 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 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 0.06 0.01 0.00 0.03 0.01 11 6 -0.01 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.03 -0.01 12 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.03 0.02 -0.04 13 6 0.02 0.02 0.02 0.01 0.01 0.01 0.03 0.02 0.04 14 1 0.10 0.59 -0.05 0.10 0.65 -0.06 -0.06 -0.35 0.03 15 1 -0.10 0.59 0.05 0.10 -0.65 -0.06 0.06 -0.35 -0.03 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 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.01 22 1 0.19 -0.18 0.25 -0.13 0.12 -0.17 0.32 -0.29 0.42 23 1 -0.19 -0.18 -0.25 -0.13 -0.12 -0.17 -0.32 -0.29 -0.42 61 62 63 A A A Frequencies -- 3219.0899 3277.3084 3296.3685 Red. masses -- 1.0967 1.0890 1.1004 Frc consts -- 6.6961 6.8915 7.0449 IR Inten -- 2.6893 0.0277 0.5826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.03 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.03 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 0.00 0.00 0.00 0.29 -0.42 0.48 0.29 -0.43 0.48 5 1 0.00 0.00 0.00 -0.29 -0.42 -0.48 0.29 0.43 0.48 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 -0.04 -0.24 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 15 1 -0.04 0.24 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 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 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 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 0.01 22 1 -0.35 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.35 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 1506.708262035.183702721.80687 X 0.99981 0.00000 0.01929 Y 0.00000 1.00000 0.00000 Z -0.01929 0.00000 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05749 0.04256 0.03182 Rotational constants (GHZ): 1.19780 0.88677 0.66307 1 imaginary frequencies ignored. Zero-point vibrational energy 476444.5 (Joules/Mol) 113.87297 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.85 174.34 194.18 252.86 254.08 (Kelvin) 303.14 328.82 521.32 565.19 631.05 783.43 803.10 833.85 856.08 886.79 1034.39 1034.65 1064.31 1093.46 1180.05 1188.01 1206.52 1218.77 1231.16 1252.96 1307.97 1372.44 1424.91 1431.66 1458.13 1478.54 1501.96 1536.71 1542.23 1592.99 1716.47 1759.06 1775.60 1843.66 1895.40 1908.90 1934.70 2013.27 2049.67 2098.57 2148.09 2217.43 2218.63 2263.73 2311.25 2593.67 2694.69 4371.24 4396.59 4437.91 4467.43 4584.05 4588.46 4611.11 4631.55 4715.31 4742.73 Zero-point correction= 0.181468 (Hartree/Particle) Thermal correction to Energy= 0.191838 Thermal correction to Enthalpy= 0.192782 Thermal correction to Gibbs Free Energy= 0.145284 Sum of electronic and zero-point Energies= -609.139528 Sum of electronic and thermal Energies= -609.129158 Sum of electronic and thermal Enthalpies= -609.128214 Sum of electronic and thermal Free Energies= -609.175712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.380 40.934 99.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.502 Vibrational 118.602 34.972 28.028 Vibration 1 0.596 1.976 4.687 Vibration 2 0.609 1.932 3.082 Vibration 3 0.613 1.918 2.874 Vibration 4 0.628 1.872 2.373 Vibration 5 0.628 1.871 2.364 Vibration 6 0.643 1.825 2.038 Vibration 7 0.651 1.797 1.890 Vibration 8 0.736 1.550 1.112 Vibration 9 0.760 1.486 0.989 Vibration 10 0.799 1.386 0.831 Vibration 11 0.900 1.152 0.556 Vibration 12 0.914 1.122 0.527 Vibration 13 0.936 1.076 0.486 Vibration 14 0.953 1.042 0.458 Vibration 15 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.149352D-66 -66.825789 -153.872065 Total V=0 0.440128D+17 16.643579 38.323256 Vib (Bot) 0.154634D-80 -80.810696 -186.073503 Vib (Bot) 1 0.386894D+01 0.587592 1.352980 Vib (Bot) 2 0.168607D+01 0.226875 0.522398 Vib (Bot) 3 0.150862D+01 0.178580 0.411196 Vib (Bot) 4 0.114451D+01 0.058621 0.134979 Vib (Bot) 5 0.113870D+01 0.056408 0.129884 Vib (Bot) 6 0.942430D+00 -0.025751 -0.059294 Vib (Bot) 7 0.862344D+00 -0.064320 -0.148101 Vib (Bot) 8 0.505075D+00 -0.296644 -0.683049 Vib (Bot) 9 0.456094D+00 -0.340946 -0.785057 Vib (Bot) 10 0.394576D+00 -0.403869 -0.929943 Vib (Bot) 11 0.289723D+00 -0.538017 -1.238831 Vib (Bot) 12 0.278934D+00 -0.554498 -1.276779 Vib (Bot) 13 0.263047D+00 -0.579967 -1.335424 Vib (Bot) 14 0.252244D+00 -0.598179 -1.377358 Vib (Bot) 15 0.238181D+00 -0.623093 -1.434726 Vib (V=0) 0.455692D+03 2.658671 6.121817 Vib (V=0) 1 0.440111D+01 0.643563 1.481857 Vib (V=0) 2 0.225864D+01 0.353847 0.814763 Vib (V=0) 3 0.208932D+01 0.320005 0.736838 Vib (V=0) 4 0.174896D+01 0.242781 0.559023 Vib (V=0) 5 0.174364D+01 0.241456 0.555972 Vib (V=0) 6 0.156685D+01 0.195028 0.449069 Vib (V=0) 7 0.149681D+01 0.175168 0.403338 Vib (V=0) 8 0.121070D+01 0.083038 0.191202 Vib (V=0) 9 0.117677D+01 0.070693 0.162776 Vib (V=0) 10 0.113694D+01 0.055737 0.128339 Vib (V=0) 11 0.107787D+01 0.032568 0.074991 Vib (V=0) 12 0.107254D+01 0.030414 0.070032 Vib (V=0) 13 0.106497D+01 0.027338 0.062949 Vib (V=0) 14 0.106002D+01 0.025316 0.058292 Vib (V=0) 15 0.105383D+01 0.022771 0.052433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103417D+07 6.014591 13.849109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005210 0.000011804 -0.000004996 2 6 -0.000005043 -0.000011791 -0.000005031 3 8 -0.000015637 0.000000062 -0.000002062 4 1 0.000003081 0.000000693 0.000012953 5 1 0.000003160 -0.000000675 0.000012810 6 6 0.000003808 -0.000020482 0.000000241 7 6 0.000003760 0.000020409 0.000000442 8 8 -0.000003771 -0.000012304 0.000009474 9 8 -0.000003826 0.000012336 0.000009463 10 6 -0.000005565 0.000006813 0.000007567 11 6 -0.000005777 -0.000006801 0.000007663 12 6 0.000002749 -0.000009275 -0.000019008 13 6 0.000002757 0.000009231 -0.000019121 14 1 0.000003990 -0.000000230 -0.000002575 15 1 0.000003922 0.000000216 -0.000002529 16 6 0.000013144 -0.000011339 -0.000000056 17 1 -0.000008231 0.000002410 0.000000883 18 1 0.000005397 0.000000739 -0.000006622 19 6 0.000013019 0.000011304 0.000000018 20 1 -0.000008228 -0.000002398 0.000000816 21 1 0.000005421 -0.000000749 -0.000006673 22 1 -0.000001462 -0.000002059 0.000003168 23 1 -0.000001460 0.000002086 0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020482 RMS 0.000008092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026594 RMS 0.000006652 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 --- -0.00924 0.00126 0.00375 0.00611 0.00777 Eigenvalues --- 0.00990 0.01196 0.01223 0.01436 0.01727 Eigenvalues --- 0.01864 0.02273 0.02418 0.02422 0.02899 Eigenvalues --- 0.02925 0.03544 0.04567 0.04911 0.05711 Eigenvalues --- 0.05843 0.07342 0.07521 0.07854 0.08300 Eigenvalues --- 0.09045 0.09721 0.10761 0.11026 0.11339 Eigenvalues --- 0.12118 0.12214 0.12631 0.12792 0.17437 Eigenvalues --- 0.18433 0.18847 0.19306 0.20977 0.22681 Eigenvalues --- 0.24341 0.24518 0.24809 0.26453 0.28203 Eigenvalues --- 0.29835 0.31663 0.32678 0.32985 0.33060 Eigenvalues --- 0.33661 0.34252 0.34450 0.34739 0.36343 Eigenvalues --- 0.36433 0.38022 0.38134 0.44100 0.45507 Eigenvalues --- 0.48468 0.84595 0.853891000.000001000.00000 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: R11 R4 R13 R6 R14 1 0.37971 0.37971 0.27673 0.27673 0.18172 R7 D3 D2 R18 R20 1 0.18172 0.17356 -0.17356 0.16726 0.16726 Angle between quadratic step and forces= 66.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 -0.00002 0.00000 -0.00002 -0.00002 2.60368 R2 2.03584 -0.00001 0.00000 -0.00003 -0.00003 2.03581 R3 2.79957 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R4 4.38162 -0.00001 0.00000 -0.00023 -0.00023 4.38139 R5 5.35227 -0.00001 0.00000 -0.00028 -0.00028 5.35198 R6 5.07054 0.00000 0.00000 -0.00034 -0.00034 5.07020 R7 5.38154 -0.00001 0.00000 -0.00023 -0.00023 5.38131 R8 5.29836 -0.00001 0.00000 -0.00026 -0.00026 5.29809 R9 2.03584 -0.00001 0.00000 -0.00003 -0.00003 2.03581 R10 2.79957 -0.00001 0.00000 -0.00001 -0.00001 2.79957 R11 4.38161 -0.00001 0.00000 -0.00023 -0.00023 4.38139 R12 5.35226 -0.00001 0.00000 -0.00028 -0.00028 5.35198 R13 5.07054 0.00000 0.00000 -0.00034 -0.00034 5.07020 R14 5.38154 -0.00001 0.00000 -0.00023 -0.00023 5.38131 R15 5.29834 -0.00001 0.00000 -0.00025 -0.00025 5.29809 R16 2.71368 -0.00003 0.00000 -0.00009 -0.00009 2.71359 R17 2.71368 -0.00003 0.00000 -0.00009 -0.00009 2.71359 R18 4.77800 0.00000 0.00000 -0.00031 -0.00031 4.77769 R19 5.23965 0.00001 0.00000 -0.00023 -0.00023 5.23943 R20 4.77800 0.00000 0.00000 -0.00031 -0.00031 4.77769 R21 5.23965 0.00001 0.00000 -0.00022 -0.00022 5.23943 R22 2.29437 -0.00001 0.00000 0.00000 0.00000 2.29437 R23 2.29437 -0.00001 0.00000 0.00000 0.00000 2.29437 R24 2.60622 -0.00001 0.00000 -0.00002 -0.00002 2.60620 R25 2.05263 0.00000 0.00000 0.00000 0.00000 2.05264 R26 2.87042 0.00000 0.00000 -0.00003 -0.00003 2.87040 R27 2.60622 -0.00001 0.00000 -0.00002 -0.00002 2.60620 R28 2.05263 0.00000 0.00000 0.00000 0.00000 2.05264 R29 2.87042 0.00000 0.00000 -0.00003 -0.00003 2.87040 R30 2.66935 0.00001 0.00000 0.00000 0.00000 2.66935 R31 2.04887 0.00000 0.00000 0.00001 0.00001 2.04887 R32 2.04887 0.00000 0.00000 0.00001 0.00001 2.04887 R33 2.07531 0.00001 0.00000 0.00003 0.00003 2.07533 R34 2.06788 0.00001 0.00000 0.00001 0.00001 2.06790 R35 2.96516 -0.00001 0.00000 -0.00004 -0.00004 2.96512 R36 2.07531 0.00001 0.00000 0.00003 0.00003 2.07533 R37 2.06788 0.00001 0.00000 0.00001 0.00001 2.06790 A1 2.22038 0.00001 0.00000 0.00010 0.00010 2.22048 A2 1.89914 -0.00001 0.00000 -0.00002 -0.00002 1.89912 A3 2.11250 0.00000 0.00000 -0.00003 -0.00003 2.11246 A4 2.22038 0.00001 0.00000 0.00010 0.00010 2.22048 A5 1.89914 -0.00001 0.00000 -0.00002 -0.00002 1.89912 A6 2.11250 0.00000 0.00000 -0.00003 -0.00003 2.11246 A7 1.89660 -0.00001 0.00000 0.00000 0.00000 1.89660 A8 1.85819 0.00001 0.00000 0.00002 0.00002 1.85821 A9 2.29824 0.00000 0.00000 0.00000 0.00000 2.29824 A10 2.12668 -0.00001 0.00000 -0.00003 -0.00003 2.12665 A11 1.85819 0.00001 0.00000 0.00002 0.00002 1.85821 A12 2.29824 0.00000 0.00000 0.00000 0.00000 2.29824 A13 2.12668 -0.00001 0.00000 -0.00003 -0.00003 2.12665 A14 2.08380 0.00000 0.00000 -0.00001 -0.00001 2.08379 A15 2.10565 0.00000 0.00000 0.00003 0.00003 2.10567 A16 2.04029 0.00000 0.00000 0.00003 0.00003 2.04032 A17 2.08380 0.00000 0.00000 -0.00001 -0.00001 2.08379 A18 2.10565 0.00000 0.00000 0.00003 0.00003 2.10567 A19 2.04029 0.00000 0.00000 0.00003 0.00003 2.04032 A20 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 A21 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A22 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A23 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 A24 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A25 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A26 1.86655 0.00000 0.00000 0.00002 0.00002 1.86657 A27 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92751 A28 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A29 1.86120 0.00000 0.00000 0.00001 0.00001 1.86121 A30 1.89824 0.00000 0.00000 0.00001 0.00001 1.89825 A31 1.93444 0.00000 0.00000 -0.00001 -0.00001 1.93443 A32 1.97104 0.00000 0.00000 0.00000 0.00000 1.97104 A33 1.86655 0.00000 0.00000 0.00002 0.00002 1.86657 A34 1.92754 0.00000 0.00000 -0.00002 -0.00002 1.92751 A35 1.89824 0.00000 0.00000 0.00001 0.00001 1.89825 A36 1.93444 0.00000 0.00000 -0.00001 -0.00001 1.93443 A37 1.86120 0.00000 0.00000 0.00001 0.00001 1.86121 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.80162 -0.00001 0.00000 -0.00013 -0.00013 -2.80175 D3 2.80161 0.00001 0.00000 0.00014 0.00014 2.80175 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.09298 0.00000 0.00000 0.00001 0.00001 0.09299 D6 -3.06247 -0.00001 0.00000 -0.00012 -0.00012 -3.06260 D7 2.91946 0.00001 0.00000 0.00016 0.00016 2.91963 D8 -0.23599 0.00000 0.00000 0.00003 0.00003 -0.23596 D9 -0.09298 0.00000 0.00000 -0.00001 -0.00001 -0.09299 D10 3.06247 0.00001 0.00000 0.00012 0.00012 3.06260 D11 -2.91946 -0.00001 0.00000 -0.00017 -0.00017 -2.91963 D12 0.23599 0.00000 0.00000 -0.00004 -0.00004 0.23596 D13 0.15131 0.00000 0.00000 0.00002 0.00002 0.15132 D14 -3.00247 -0.00001 0.00000 -0.00010 -0.00010 -3.00257 D15 -0.15131 0.00000 0.00000 -0.00002 -0.00002 -0.15132 D16 3.00247 0.00001 0.00000 0.00010 0.00010 3.00257 D17 2.93808 0.00000 0.00000 -0.00010 -0.00010 2.93798 D18 0.05485 0.00000 0.00000 -0.00011 -0.00011 0.05474 D19 -0.55947 0.00000 0.00000 0.00004 0.00004 -0.55943 D20 2.84048 0.00000 0.00000 0.00003 0.00003 2.84051 D21 0.52786 0.00000 0.00000 -0.00003 -0.00003 0.52782 D22 -1.55961 0.00000 0.00000 -0.00005 -0.00005 -1.55966 D23 2.70495 0.00000 0.00000 -0.00006 -0.00006 2.70489 D24 -2.96115 0.00000 0.00000 0.00009 0.00009 -2.96106 D25 1.23457 0.00000 0.00000 0.00007 0.00007 1.23464 D26 -0.78405 0.00000 0.00000 0.00006 0.00006 -0.78399 D27 -2.93808 0.00000 0.00000 0.00010 0.00010 -2.93798 D28 -0.05485 0.00000 0.00000 0.00011 0.00011 -0.05474 D29 0.55947 0.00000 0.00000 -0.00004 -0.00004 0.55943 D30 -2.84048 0.00000 0.00000 -0.00003 -0.00003 -2.84051 D31 1.55961 0.00000 0.00000 0.00005 0.00005 1.55966 D32 -2.70495 0.00000 0.00000 0.00006 0.00006 -2.70489 D33 -0.52785 0.00000 0.00000 0.00003 0.00003 -0.52782 D34 -1.23456 0.00000 0.00000 -0.00008 -0.00008 -1.23464 D35 0.78406 0.00000 0.00000 -0.00007 -0.00007 0.78399 D36 2.96116 0.00000 0.00000 -0.00010 -0.00010 2.96106 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.88533 0.00000 0.00000 -0.00001 -0.00001 -2.88533 D39 2.88533 0.00000 0.00000 0.00001 0.00001 2.88533 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.06910 0.00000 0.00000 0.00003 0.00003 2.06913 D43 -2.17334 0.00000 0.00000 0.00004 0.00004 -2.17329 D44 -2.06911 0.00000 0.00000 -0.00002 -0.00002 -2.06913 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 2.04074 0.00000 0.00000 0.00002 0.00002 2.04076 D47 2.17333 0.00000 0.00000 -0.00003 -0.00003 2.17329 D48 -2.04075 0.00000 0.00000 -0.00001 -0.00001 -2.04076 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.692777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3778 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4815 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3187 -DE/DX = 0.0 ! ! R5 R(1,12) 2.8323 -DE/DX = 0.0 ! ! R6 R(1,15) 2.6832 -DE/DX = 0.0 ! ! R7 R(1,19) 2.8478 -DE/DX = 0.0 ! ! R8 R(1,21) 2.8038 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R10 R(2,6) 1.4815 -DE/DX = 0.0 ! ! R11 R(2,11) 2.3186 -DE/DX = 0.0 ! ! R12 R(2,13) 2.8323 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6832 -DE/DX = 0.0 ! ! R14 R(2,16) 2.8478 -DE/DX = 0.0 ! ! R15 R(2,18) 2.8038 -DE/DX = 0.0 ! ! R16 R(3,6) 1.436 -DE/DX = 0.0 ! ! R17 R(3,7) 1.436 -DE/DX = 0.0 ! ! R18 R(4,11) 2.5284 -DE/DX = 0.0 ! ! R19 R(4,16) 2.7727 -DE/DX = 0.0 ! ! R20 R(5,10) 2.5284 -DE/DX = 0.0 ! ! R21 R(5,19) 2.7727 -DE/DX = 0.0 ! ! R22 R(6,8) 1.2141 -DE/DX = 0.0 ! ! R23 R(7,9) 1.2141 -DE/DX = 0.0 ! ! R24 R(10,12) 1.3792 -DE/DX = 0.0 ! ! R25 R(10,15) 1.0862 -DE/DX = 0.0 ! ! R26 R(10,19) 1.519 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3792 -DE/DX = 0.0 ! ! R28 R(11,14) 1.0862 -DE/DX = 0.0 ! ! R29 R(11,16) 1.519 -DE/DX = 0.0 ! ! R30 R(12,13) 1.4126 -DE/DX = 0.0 ! ! R31 R(12,22) 1.0842 -DE/DX = 0.0 ! ! R32 R(13,23) 1.0842 -DE/DX = 0.0 ! ! R33 R(16,17) 1.0982 -DE/DX = 0.0 ! ! R34 R(16,18) 1.0943 -DE/DX = 0.0 ! ! R35 R(16,19) 1.5691 -DE/DX = 0.0 ! ! R36 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R37 R(19,21) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,5) 127.2184 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.813 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.0371 -DE/DX = 0.0 ! ! A4 A(1,2,4) 127.2184 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.813 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.0371 -DE/DX = 0.0 ! ! A7 A(6,3,7) 108.6672 -DE/DX = 0.0 ! ! A8 A(2,6,3) 106.4663 -DE/DX = 0.0 ! ! A9 A(2,6,8) 131.6792 -DE/DX = 0.0 ! ! A10 A(3,6,8) 121.8498 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.4663 -DE/DX = 0.0 ! ! A12 A(1,7,9) 131.6792 -DE/DX = 0.0 ! ! A13 A(3,7,9) 121.8498 -DE/DX = 0.0 ! ! A14 A(12,10,15) 119.3932 -DE/DX = 0.0 ! ! A15 A(12,10,19) 120.6448 -DE/DX = 0.0 ! ! A16 A(15,10,19) 116.9001 -DE/DX = 0.0 ! ! A17 A(13,11,14) 119.3932 -DE/DX = 0.0 ! ! A18 A(13,11,16) 120.6448 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.9 -DE/DX = 0.0 ! ! A20 A(10,12,13) 119.0711 -DE/DX = 0.0 ! ! A21 A(10,12,22) 120.0341 -DE/DX = 0.0 ! ! A22 A(13,12,22) 119.2322 -DE/DX = 0.0 ! ! A23 A(11,13,12) 119.0711 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.0341 -DE/DX = 0.0 ! ! A25 A(12,13,23) 119.2322 -DE/DX = 0.0 ! ! A26 A(11,16,17) 106.9456 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.4397 -DE/DX = 0.0 ! ! A28 A(11,16,19) 112.9323 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.6392 -DE/DX = 0.0 ! ! A30 A(17,16,19) 108.7613 -DE/DX = 0.0 ! ! A31 A(18,16,19) 110.8353 -DE/DX = 0.0 ! ! A32 A(10,19,16) 112.9323 -DE/DX = 0.0 ! ! A33 A(10,19,20) 106.9455 -DE/DX = 0.0 ! ! A34 A(10,19,21) 110.4397 -DE/DX = 0.0 ! ! A35 A(16,19,20) 108.7612 -DE/DX = 0.0 ! ! A36 A(16,19,21) 110.8353 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.6392 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) -0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -160.5208 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 160.5204 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) 5.3274 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -175.4667 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) 167.2729 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) -13.5211 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) -5.3272 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 175.4668 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) -167.2726 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 13.5215 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) 8.6691 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) -172.029 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) -8.6692 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 172.029 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 168.3398 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) 3.1427 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -32.0551 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 162.7477 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 30.2439 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -89.359 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 154.9824 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -169.6615 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 70.7355 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -44.923 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -168.3399 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) -3.1428 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 32.0552 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -162.7477 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 89.3593 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -154.9822 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -30.2437 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -70.7351 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 44.9234 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 169.6619 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) -0.0001 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -165.3172 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 165.3171 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 0.0 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) -0.0002 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 118.551 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -124.523 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -118.5514 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) -0.0002 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 116.9258 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 124.5226 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -116.9263 -DE/DX = 0.0 ! ! 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EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 11 minutes 2.7 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:53:48 2010.