Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021895/Gau-31801.inp" -scrdir="/home/scan-user-1/run/10021895/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31802. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2965863.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-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 -0.05064 -0.69829 -1.07452 C -0.04726 0.69797 -1.07474 C -1.04704 1.46734 -0.28596 C -1.99604 0.67171 0.56064 C -1.99935 -0.66191 0.56085 C -1.05446 -1.46248 -0.28562 H 0.38125 -1.24854 -1.91533 H 0.3879 1.24586 -1.91539 H -2.68218 1.27067 1.16433 H -2.68841 -1.25725 1.16479 O -1.11312 2.67942 -0.3228 O -1.12671 -2.6742 -0.32239 C 2.42564 -0.00575 -0.52669 H 2.46875 -0.00575 -1.62456 H 3.48231 -0.00862 -0.18219 C 1.66812 1.1539 0.10355 H 1.83357 2.17965 -0.18085 C 1.16951 0.70292 1.34191 H 0.7712 1.32877 2.12288 C 1.6619 -1.1616 0.10318 H 1.82252 -2.18818 -0.181 C 1.16584 -0.70818 1.34177 H 0.76431 -1.33211 2.12264 Add virtual bond connecting atoms C16 and C2 Dist= 4.03D+00. Add virtual bond connecting atoms C20 and C1 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.488 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1294 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4878 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1304 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5001 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2144 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3336 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5001 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2144 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1114 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5218 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5218 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4091 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0772 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0772 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0175 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1332 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.4576 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.5569 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 97.9082 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 89.8933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0238 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1341 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 102.4667 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.5689 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 97.8846 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 89.8592 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.7456 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.451 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.8005 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.1433 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 114.728 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.1269 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.1427 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 123.1271 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 114.7285 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.7455 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4469 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8046 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.8087 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 115.6806 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 115.6747 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 110.2953 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 110.2964 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.0646 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 90.4966 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 100.4533 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 97.6229 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.6719 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.2303 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.2371 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.5964 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7164 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4602 calculate D2E/DX2 analytically ! ! A40 A(1,20,13) 90.5411 calculate D2E/DX2 analytically ! ! A41 A(1,20,21) 100.449 calculate D2E/DX2 analytically ! ! A42 A(1,20,22) 97.643 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6684 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.2216 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.2278 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7194 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4594 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.5934 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0133 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.5095 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 107.2853 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.4808 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0419 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -97.2472 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -107.279 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) 97.1982 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -0.007 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -3.404 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 175.9758 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -160.1499 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 19.2298 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,5) 106.3296 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) -74.2906 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,13) -38.6252 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) -162.0364 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 68.8326 calculate D2E/DX2 analytically ! ! D19 D(6,1,20,13) -162.9219 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) 73.6669 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,22) -55.4642 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,13) 82.2858 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) -41.1254 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -170.2564 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 3.3809 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) -175.9997 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 160.1767 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) -19.2039 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) -106.3499 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,11) 74.2695 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) 38.6405 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 162.0458 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) -68.8187 calculate D2E/DX2 analytically ! ! D34 D(3,2,16,13) 162.9384 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,17) -73.6563 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,18) 55.4792 calculate D2E/DX2 analytically ! ! D37 D(8,2,16,13) -82.2639 calculate D2E/DX2 analytically ! ! D38 D(8,2,16,17) 41.1414 calculate D2E/DX2 analytically ! ! D39 D(8,2,16,18) 170.2769 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -3.4245 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 177.042 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) 175.967 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) -3.5664 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -0.0082 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) -179.4984 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) 179.4857 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) -0.0045 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 3.4426 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -175.948 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) -177.0274 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) 3.5819 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) 54.3839 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -48.39 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 152.523 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) 174.3918 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 71.6179 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -87.469 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) -69.9174 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -172.6912 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 28.2218 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,1) -54.3572 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 48.4403 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -152.5309 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,1) -174.3618 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -71.5643 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 87.4644 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,1) 69.9482 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 172.7457 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -28.2256 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) -100.7543 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) 74.002 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 166.3418 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -18.9019 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 8.2134 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -177.0304 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.0103 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -174.7673 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 174.7549 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) -0.0022 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,18) -74.0394 calculate D2E/DX2 analytically ! ! D81 D(1,20,22,23) 100.7088 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 18.9167 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -166.3351 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 176.9858 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -8.266 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050636 -0.698288 -1.074517 2 6 0 -0.047257 0.697965 -1.074737 3 6 0 -1.047043 1.467337 -0.285959 4 6 0 -1.996035 0.671710 0.560640 5 6 0 -1.999350 -0.661905 0.560853 6 6 0 -1.054459 -1.462480 -0.285617 7 1 0 0.381251 -1.248539 -1.915331 8 1 0 0.387895 1.245863 -1.915391 9 1 0 -2.682176 1.270665 1.164330 10 1 0 -2.688411 -1.257252 1.164786 11 8 0 -1.113118 2.679424 -0.322802 12 8 0 -1.126706 -2.674203 -0.322393 13 6 0 2.425636 -0.005752 -0.526693 14 1 0 2.468745 -0.005749 -1.624562 15 1 0 3.482311 -0.008620 -0.182189 16 6 0 1.668119 1.153902 0.103546 17 1 0 1.833569 2.179650 -0.180852 18 6 0 1.169509 0.702916 1.341910 19 1 0 0.771197 1.328772 2.122881 20 6 0 1.661901 -1.161600 0.103181 21 1 0 1.822524 -2.188184 -0.181004 22 6 0 1.165844 -0.708183 1.341769 23 1 0 0.764312 -1.332106 2.122637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.510893 1.487843 0.000000 4 C 2.887076 2.544186 1.500113 0.000000 5 C 2.544257 2.887052 2.481461 1.333619 0.000000 6 C 1.487956 2.510914 2.929826 2.481428 1.500084 7 H 1.093742 2.163122 3.474314 3.933100 3.484665 8 H 2.163123 1.093732 2.182463 3.484753 3.933230 9 H 3.976709 3.504883 2.194465 1.092693 2.136648 10 H 3.504964 3.976686 3.496017 2.136650 1.092693 11 O 3.619790 2.372266 1.214446 2.364514 3.568015 12 O 2.372311 3.619772 4.142466 3.567999 2.364524 13 C 2.629000 2.628834 3.779873 4.603523 4.603672 14 H 2.670101 2.669792 4.040124 5.016804 5.017016 15 H 3.708585 3.708605 4.764899 5.570181 5.570233 16 C 2.787931 2.130433 2.760808 3.723905 4.117841 17 H 3.554067 2.555764 2.969236 4.182052 4.828647 18 C 3.048155 2.705684 2.854365 3.260679 3.537577 19 H 3.873982 3.360438 3.021210 3.244981 3.752154 20 C 2.129416 2.786879 3.794880 4.117134 3.723428 21 H 2.554777 3.553125 4.648469 4.828087 4.181698 22 C 2.705247 3.047682 3.504177 3.537195 3.260433 23 H 3.359711 3.873375 4.113298 3.751617 3.244405 6 7 8 9 10 6 C 0.000000 7 H 2.182430 0.000000 8 H 3.474431 2.494411 0.000000 9 H 3.495982 5.021482 4.348636 0.000000 10 H 2.194444 4.348565 5.021627 2.527925 0.000000 11 O 4.142486 4.494239 2.616195 2.580331 4.493538 12 O 1.214432 2.616086 4.494283 4.493530 2.580383 13 C 3.780375 2.766287 2.765395 5.529787 5.529994 14 H 4.040768 2.446774 2.445619 5.994926 5.995246 15 H 4.765154 3.762679 3.762064 6.438213 6.438263 16 C 3.795963 3.391698 2.392391 4.479282 5.091095 17 H 4.649386 4.107326 2.443472 4.798721 5.837066 18 C 3.504828 3.878034 3.393482 3.897352 4.330956 19 H 4.113997 4.806428 4.057269 3.584408 4.424291 20 C 2.760490 2.392073 3.390222 5.090477 4.478992 21 H 2.968943 2.442968 4.105964 5.836599 4.798575 22 C 2.854312 3.393563 3.877189 4.330656 3.897189 23 H 3.020697 4.056958 4.805547 4.423918 3.583905 11 12 13 14 15 11 O 0.000000 12 O 5.353644 0.000000 13 C 4.446855 4.447640 0.000000 14 H 4.662025 4.662999 1.098715 0.000000 15 H 5.325723 5.326164 1.111419 1.762885 0.000000 16 C 3.200667 4.758872 1.521785 2.229832 2.173567 17 H 2.992138 5.687104 2.290443 2.695128 2.739868 18 C 3.447932 4.409925 2.360454 3.315143 2.859758 19 H 3.369906 5.060159 3.396817 4.325037 3.801592 20 C 4.757695 3.200845 1.521847 2.229817 2.173636 21 H 5.686098 2.992351 2.290470 2.695271 2.739597 22 C 4.409121 3.448254 2.360431 3.315130 2.859695 23 H 5.059376 3.369769 3.396787 4.325022 3.801494 16 17 18 19 20 16 C 0.000000 17 H 1.077226 0.000000 18 C 1.409094 2.222729 0.000000 19 H 2.216475 2.675783 1.077155 0.000000 20 C 2.315510 3.357692 2.292012 3.327836 0.000000 21 H 3.357730 4.367848 3.332290 4.333838 1.077235 22 C 2.291907 3.332238 1.411104 2.216995 1.409170 23 H 3.327737 4.333798 2.216988 2.660887 2.216515 21 22 23 21 H 0.000000 22 C 2.222717 0.000000 23 H 2.675714 1.077155 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.050635 -0.698288 -1.074517 2 6 0 -0.047258 0.697965 -1.074737 3 6 0 -1.047046 1.467335 -0.285959 4 6 0 -1.996036 0.671706 0.560640 5 6 0 -1.999349 -0.661909 0.560853 6 6 0 -1.054456 -1.462482 -0.285617 7 1 0 0.381253 -1.248538 -1.915331 8 1 0 0.387893 1.245864 -1.915391 9 1 0 -2.682178 1.270660 1.164330 10 1 0 -2.688409 -1.257257 1.164786 11 8 0 -1.113123 2.679422 -0.322802 12 8 0 -1.126701 -2.674205 -0.322393 13 6 0 2.425636 -0.005748 -0.526693 14 1 0 2.468745 -0.005744 -1.624562 15 1 0 3.482311 -0.008614 -0.182189 16 6 0 1.668117 1.153905 0.103546 17 1 0 1.833565 2.179653 -0.180852 18 6 0 1.169508 0.702918 1.341910 19 1 0 0.771195 1.328773 2.122881 20 6 0 1.661903 -1.161597 0.103181 21 1 0 1.822528 -2.188181 -0.181004 22 6 0 1.165845 -0.708181 1.341769 23 1 0 0.764314 -1.332105 2.122637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623719 1.0473794 0.6826698 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.095685710594 -1.319573258910 -2.030542875670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.095685710594 -1.319573258910 -2.030542875670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.095685710594 -1.319573258910 -2.030542875670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.095685710594 -1.319573258910 -2.030542875670 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.089305207522 1.318962535119 -2.030958615420 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.089305207522 1.318962535119 -2.030958615420 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.089305207522 1.318962535119 -2.030958615420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.089305207522 1.318962535119 -2.030958615420 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.978629628864 2.772861414010 -0.540384215774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.978629628864 2.772861414010 -0.540384215774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.978629628864 2.772861414010 -0.540384215774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.978629628864 2.772861414010 -0.540384215774 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.771961829517 1.269340962251 1.059456038601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.771961829517 1.269340962251 1.059456038601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.771961829517 1.269340962251 1.059456038601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.771961829517 1.269340962251 1.059456038601 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.778221609109 -1.250826166043 1.059858550267 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.778221609109 -1.250826166043 1.059858550267 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.778221609109 -1.250826166043 1.059858550267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.778221609109 -1.250826166043 1.059858550267 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.992633594741 -2.763690361381 -0.539737929437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.992633594741 -2.763690361381 -0.539737929437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.992633594741 -2.763690361381 -0.539737929437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.992633594741 -2.763690361381 -0.539737929437 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.720464363527 -2.359395443306 -3.619451064366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.720464363527 -2.359395443306 -3.619451064366 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.733010983112 2.354341225236 -3.619564447934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.733010983112 2.354341225236 -3.619564447934 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.068582502104 2.401199479309 2.200264807762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.068582502104 2.401199479309 2.200264807762 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.080356106527 -2.375871359147 2.201126522879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.080356106527 -2.375871359147 2.201126522879 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.103497520750 5.063373662228 -0.610007395688 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.103497520750 5.063373662228 -0.610007395688 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.103497520750 5.063373662228 -0.610007395688 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.103497520750 5.063373662228 -0.610007395688 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.129156402280 -5.053515232883 -0.609234497700 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.129156402280 -5.053515232883 -0.609234497700 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.129156402280 -5.053515232883 -0.609234497700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.129156402280 -5.053515232883 -0.609234497700 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 4.583787778711 -0.010861224292 -0.995305546648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 4.583787778711 -0.010861224292 -0.995305546648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 4.583787778711 -0.010861224292 -0.995305546648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 4.583787778711 -0.010861224292 -0.995305546648 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 4.665251982563 -0.010855404398 -3.069977286433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 4.665251982563 -0.010855404398 -3.069977286433 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 6.580614150201 -0.016277264531 -0.344287334965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 6.580614150201 -0.016277264531 -0.344287334965 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.152284053366 2.180564596205 0.195673561615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.152284053366 2.180564596205 0.195673561615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.152284053366 2.180564596205 0.195673561615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.152284053366 2.180564596205 0.195673561615 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 3.464935655867 4.118947975997 -0.341760771125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 3.464935655867 4.118947975997 -0.341760771125 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 2.210049282971 1.328322823218 2.535842374440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 2.210049282971 1.328322823218 2.535842374440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 2.210049282971 1.328322823218 2.535842374440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 2.210049282971 1.328322823218 2.535842374440 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.457346499435 2.511017869275 4.011663682166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.457346499435 2.511017869275 4.011663682166 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 3.140541831649 -2.195100065676 0.194983811577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 3.140541831649 -2.195100065676 0.194983811577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 3.140541831649 -2.195100065676 0.194983811577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 3.140541831649 -2.195100065676 0.194983811577 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 3.444078901398 -4.135062116510 -0.342048009497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 3.444078901398 -4.135062116510 -0.342048009497 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 2.203128370129 -1.338267845980 2.535575923055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 2.203128370129 -1.338267845980 2.535575923055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 2.203128370129 -1.338267845980 2.535575923055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 2.203128370129 -1.338267845980 2.535575923055 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 1.444345037879 -2.517312847808 4.011202588989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 1.444345037879 -2.517312847808 4.011202588989 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 784.5789128005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.523299582 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.98D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.20D-01 7.08D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.17D-03 6.31D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 6.00D-06 3.85D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 1.03D-08 1.19D-05. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 8.12D-12 3.35D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 7.57D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 403 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13277 -19.13271 -10.27514 -10.27510 -10.22605 Alpha occ. eigenvalues -- -10.22604 -10.21495 -10.21471 -10.21383 -10.20535 Alpha occ. eigenvalues -- -10.20480 -10.20422 -10.20372 -1.03889 -1.03701 Alpha occ. eigenvalues -- -0.88745 -0.83111 -0.77013 -0.72951 -0.72641 Alpha occ. eigenvalues -- -0.67976 -0.62082 -0.58476 -0.57880 -0.55118 Alpha occ. eigenvalues -- -0.53742 -0.49332 -0.48102 -0.46584 -0.46527 Alpha occ. eigenvalues -- -0.44854 -0.41758 -0.40911 -0.40887 -0.40016 Alpha occ. eigenvalues -- -0.39688 -0.39475 -0.39050 -0.38054 -0.36904 Alpha occ. eigenvalues -- -0.32908 -0.28958 -0.25765 -0.25424 -0.24482 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08535 -0.03702 -0.01379 0.04614 0.06772 Alpha virt. eigenvalues -- 0.07888 0.11062 0.12118 0.13363 0.13493 Alpha virt. eigenvalues -- 0.15415 0.15501 0.16404 0.17537 0.17763 Alpha virt. eigenvalues -- 0.19255 0.19308 0.21079 0.21742 0.25602 Alpha virt. eigenvalues -- 0.27251 0.29694 0.31689 0.33513 0.35180 Alpha virt. eigenvalues -- 0.36371 0.38196 0.44502 0.45076 0.48126 Alpha virt. eigenvalues -- 0.48247 0.50959 0.51845 0.52340 0.54320 Alpha virt. eigenvalues -- 0.55740 0.56204 0.57239 0.58362 0.60960 Alpha virt. eigenvalues -- 0.62044 0.62884 0.65995 0.66355 0.66859 Alpha virt. eigenvalues -- 0.67894 0.68823 0.73080 0.73824 0.74801 Alpha virt. eigenvalues -- 0.75816 0.77394 0.80066 0.80771 0.81786 Alpha virt. eigenvalues -- 0.82185 0.82714 0.83029 0.83927 0.84697 Alpha virt. eigenvalues -- 0.86285 0.87253 0.88615 0.89269 0.91802 Alpha virt. eigenvalues -- 0.92103 0.93448 0.95924 0.96490 0.98276 Alpha virt. eigenvalues -- 0.99105 1.02986 1.03837 1.05778 1.09557 Alpha virt. eigenvalues -- 1.10285 1.12279 1.15086 1.19445 1.22276 Alpha virt. eigenvalues -- 1.23265 1.25578 1.27146 1.28563 1.36298 Alpha virt. eigenvalues -- 1.39288 1.40496 1.42493 1.42719 1.44263 Alpha virt. eigenvalues -- 1.45119 1.46783 1.49268 1.52295 1.55818 Alpha virt. eigenvalues -- 1.56161 1.65317 1.66110 1.69030 1.69474 Alpha virt. eigenvalues -- 1.76977 1.78446 1.79595 1.83318 1.83921 Alpha virt. eigenvalues -- 1.85454 1.85888 1.89819 1.91564 1.91971 Alpha virt. eigenvalues -- 1.92652 1.93468 1.94706 1.98277 2.00369 Alpha virt. eigenvalues -- 2.02568 2.05832 2.06633 2.08718 2.08827 Alpha virt. eigenvalues -- 2.11754 2.12603 2.15277 2.20566 2.21503 Alpha virt. eigenvalues -- 2.23483 2.23932 2.26829 2.27332 2.31523 Alpha virt. eigenvalues -- 2.32074 2.34317 2.36888 2.41418 2.45152 Alpha virt. eigenvalues -- 2.47344 2.52450 2.57648 2.58262 2.60727 Alpha virt. eigenvalues -- 2.63072 2.63954 2.64378 2.65398 2.67881 Alpha virt. eigenvalues -- 2.68528 2.71603 2.79353 2.84766 2.90599 Alpha virt. eigenvalues -- 2.96412 2.97557 2.98910 3.04772 3.18899 Alpha virt. eigenvalues -- 3.26603 4.02198 4.07223 4.10365 4.20505 Alpha virt. eigenvalues -- 4.26779 4.31541 4.36274 4.41418 4.52835 Alpha virt. eigenvalues -- 4.59368 4.63105 4.69390 4.94654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13277 -19.13271 -10.27514 -10.27510 -10.22605 1 1 C 1S 0.00006 0.00000 0.00180 0.00023 -0.00017 2 2S 0.00033 0.00000 -0.00051 0.00000 -0.00123 3 2PX 0.00005 -0.00004 0.00009 0.00012 0.00003 4 2PY 0.00004 0.00010 0.00001 -0.00015 0.00008 5 2PZ 0.00005 0.00002 -0.00007 -0.00005 -0.00001 6 3S -0.00351 0.00197 0.01094 -0.00390 0.00856 7 3PX 0.00098 -0.00013 -0.00364 0.00074 0.00237 8 3PY -0.00157 0.00086 0.00232 -0.00154 0.00229 9 3PZ -0.00152 0.00038 0.00362 -0.00087 0.00209 10 4XX 0.00003 0.00002 -0.00028 -0.00004 -0.00004 11 4YY -0.00001 0.00004 -0.00028 -0.00004 -0.00031 12 4ZZ 0.00009 0.00003 -0.00029 -0.00005 -0.00018 13 4XY 0.00000 0.00002 -0.00020 0.00000 -0.00002 14 4XZ 0.00004 0.00001 0.00002 -0.00001 0.00020 15 4YZ 0.00001 0.00001 0.00011 0.00000 0.00003 16 2 C 1S 0.00000 0.00006 -0.00021 0.00180 0.00012 17 2S -0.00001 0.00033 0.00012 -0.00050 0.00097 18 2PX -0.00004 0.00004 0.00010 0.00012 0.00001 19 2PY -0.00010 -0.00004 0.00015 0.00002 0.00012 20 2PZ 0.00002 0.00005 -0.00003 -0.00008 0.00000 21 3S 0.00208 -0.00345 -0.00643 0.00968 -0.00747 22 3PX -0.00016 0.00099 0.00160 -0.00337 -0.00221 23 3PY -0.00091 0.00154 0.00205 -0.00186 0.00234 24 3PZ 0.00043 -0.00150 -0.00171 0.00330 -0.00166 25 4XX 0.00002 0.00003 0.00003 -0.00028 0.00002 26 4YY 0.00004 -0.00001 0.00003 -0.00028 0.00024 27 4ZZ 0.00002 0.00009 0.00002 -0.00029 0.00012 28 4XY -0.00002 0.00000 -0.00005 0.00019 0.00000 29 4XZ 0.00001 0.00004 -0.00001 0.00002 -0.00014 30 4YZ -0.00001 -0.00001 0.00003 -0.00011 0.00005 31 3 C 1S 0.00003 -0.00006 -0.12075 0.98571 -0.00001 32 2S 0.00012 0.00021 -0.00646 0.04931 0.00008 33 2PX -0.00001 0.00003 -0.00003 0.00008 0.00020 34 2PY -0.00002 -0.00002 0.00002 0.00057 -0.00005 35 2PZ 0.00000 0.00002 -0.00003 0.00014 -0.00004 36 3S -0.00056 -0.00215 0.00520 -0.01504 -0.00081 37 3PX 0.00005 0.00049 0.00028 -0.00131 -0.00033 38 3PY 0.00129 -0.00673 -0.00464 0.01016 -0.00165 39 3PZ -0.00018 0.00007 0.00045 -0.00054 0.00059 40 4XX 0.00002 -0.00006 0.00100 -0.00909 0.00013 41 4YY 0.00010 -0.00104 0.00078 -0.00794 0.00005 42 4ZZ 0.00004 -0.00010 0.00096 -0.00907 0.00006 43 4XY -0.00001 0.00006 0.00002 -0.00010 -0.00002 44 4XZ 0.00003 -0.00003 -0.00007 -0.00004 0.00000 45 4YZ 0.00000 0.00002 0.00000 -0.00005 -0.00004 46 4 C 1S 0.00001 0.00002 -0.00020 0.00193 -0.00005 47 2S 0.00000 0.00020 0.00016 -0.00045 0.00000 48 2PX 0.00002 0.00000 -0.00003 -0.00013 -0.00004 49 2PY -0.00010 -0.00005 0.00013 0.00000 -0.00001 50 2PZ -0.00002 0.00000 0.00004 0.00017 0.00003 51 3S 0.00227 -0.00251 -0.00748 0.00932 -0.00108 52 3PX 0.00049 -0.00136 -0.00242 0.00396 -0.00019 53 3PY -0.00074 0.00178 0.00243 -0.00258 0.00038 54 3PZ -0.00037 0.00111 0.00190 -0.00323 0.00021 55 4XX 0.00002 -0.00001 0.00002 -0.00026 -0.00002 56 4YY 0.00005 -0.00009 0.00008 -0.00031 -0.00004 57 4ZZ 0.00002 0.00001 0.00004 -0.00033 -0.00003 58 4XY 0.00001 -0.00001 0.00003 -0.00016 -0.00003 59 4XZ 0.00001 0.00005 -0.00003 0.00003 0.00001 60 4YZ -0.00002 0.00001 -0.00004 0.00019 0.00000 61 5 C 1S 0.00002 0.00001 0.00192 0.00027 0.00008 62 2S 0.00020 0.00001 -0.00047 0.00005 0.00002 63 2PX 0.00000 0.00002 -0.00012 -0.00006 0.00007 64 2PY 0.00005 0.00010 0.00003 -0.00013 -0.00002 65 2PZ 0.00000 -0.00002 0.00015 0.00008 -0.00003 66 3S -0.00258 0.00219 0.01085 -0.00501 0.00104 67 3PX -0.00138 0.00045 0.00445 -0.00140 0.00020 68 3PY -0.00179 0.00069 0.00307 -0.00173 0.00049 69 3PZ 0.00113 -0.00034 -0.00359 0.00107 -0.00025 70 4XX -0.00001 0.00002 -0.00026 -0.00005 0.00003 71 4YY -0.00009 0.00005 -0.00033 0.00000 0.00004 72 4ZZ 0.00001 0.00002 -0.00033 -0.00004 0.00006 73 4XY 0.00001 -0.00001 0.00016 0.00001 -0.00002 74 4XZ 0.00005 0.00002 0.00003 -0.00002 -0.00001 75 4YZ -0.00001 0.00002 -0.00020 -0.00001 0.00000 76 6 C 1S -0.00006 0.00003 0.98574 0.12055 0.00001 77 2S 0.00020 0.00012 0.04942 0.00562 -0.00006 78 2PX 0.00003 -0.00001 0.00008 -0.00002 -0.00022 79 2PY 0.00002 0.00002 -0.00055 -0.00016 -0.00006 80 2PZ 0.00002 0.00000 0.00014 0.00001 0.00005 81 3S -0.00214 -0.00062 -0.01585 0.00142 0.00080 82 3PX 0.00052 0.00006 -0.00139 -0.00004 0.00017 83 3PY 0.00676 -0.00108 -0.01097 0.00205 -0.00221 84 3PZ 0.00008 -0.00017 -0.00063 0.00030 -0.00056 85 4XX -0.00007 0.00002 -0.00907 -0.00122 -0.00013 86 4YY -0.00105 0.00006 -0.00789 -0.00116 -0.00004 87 4ZZ -0.00010 0.00004 -0.00904 -0.00125 -0.00006 88 4XY -0.00006 0.00000 0.00010 0.00001 -0.00002 89 4XZ -0.00004 0.00003 -0.00003 -0.00008 0.00001 90 4YZ -0.00002 0.00000 0.00005 0.00001 -0.00006 91 7 H 1S -0.00005 -0.00001 0.00006 0.00000 -0.00031 92 2S -0.00058 0.00008 0.00100 -0.00017 -0.00010 93 8 H 1S -0.00001 -0.00005 -0.00001 0.00006 0.00029 94 2S 0.00010 -0.00058 -0.00041 0.00093 0.00007 95 9 H 1S 0.00001 -0.00009 -0.00009 0.00012 -0.00001 96 2S 0.00010 -0.00081 -0.00068 0.00149 -0.00006 97 10 H 1S -0.00009 0.00001 0.00014 -0.00006 0.00002 98 2S -0.00081 0.00007 0.00161 -0.00030 0.00008 99 11 O 1S -0.01527 0.99252 -0.00006 -0.00001 -0.00006 100 2S -0.00026 0.02520 -0.00038 0.00097 -0.00030 101 2PX 0.00000 0.00007 0.00001 -0.00003 0.00000 102 2PY 0.00002 -0.00115 -0.00002 0.00007 0.00003 103 2PZ 0.00000 0.00003 0.00002 -0.00003 0.00002 104 3S -0.00122 0.01730 0.00284 -0.00713 0.00200 105 3PX -0.00003 0.00013 0.00000 0.00008 0.00011 106 3PY 0.00026 -0.00247 -0.00071 0.00276 -0.00052 107 3PZ 0.00002 0.00009 -0.00008 0.00004 -0.00010 108 4XX 0.00022 -0.00847 -0.00025 0.00069 -0.00016 109 4YY 0.00017 -0.00781 -0.00010 -0.00005 -0.00015 110 4ZZ 0.00022 -0.00847 -0.00025 0.00071 -0.00019 111 4XY 0.00001 -0.00004 0.00000 -0.00001 -0.00003 112 4XZ -0.00001 0.00001 0.00000 0.00007 0.00000 113 4YZ 0.00000 -0.00003 0.00001 0.00001 0.00002 114 12 O 1S 0.99252 0.01533 0.00000 -0.00006 0.00009 115 2S 0.02520 0.00052 0.00104 -0.00013 0.00042 116 2PX 0.00008 0.00000 -0.00004 0.00000 0.00000 117 2PY 0.00115 0.00001 -0.00007 0.00001 0.00004 118 2PZ 0.00003 0.00000 -0.00003 0.00001 -0.00003 119 3S 0.01733 -0.00069 -0.00760 0.00104 -0.00269 120 3PX 0.00014 -0.00003 0.00007 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2PX 0.63375 79 2PY 0.74450 80 2PZ 0.59582 81 3S 0.38861 82 3PX 0.16733 83 3PY 0.02342 84 3PZ 0.20693 85 4XX -0.01346 86 4YY 0.01206 87 4ZZ -0.01788 88 4XY 0.03142 89 4XZ 0.00511 90 4YZ 0.02790 91 7 H 1S 0.52446 92 2S 0.30981 93 8 H 1S 0.52447 94 2S 0.30985 95 9 H 1S 0.52563 96 2S 0.31573 97 10 H 1S 0.52563 98 2S 0.31574 99 11 O 1S 1.99239 100 2S 0.90309 101 2PX 0.99684 102 2PY 0.92686 103 2PZ 0.94699 104 3S 1.06088 105 3PX 0.63065 106 3PY 0.44070 107 3PZ 0.60524 108 4XX -0.01342 109 4YY -0.00089 110 4ZZ -0.01257 111 4XY 0.00859 112 4XZ 0.00015 113 4YZ 0.00912 114 12 O 1S 1.99239 115 2S 0.90310 116 2PX 0.99681 117 2PY 0.92688 118 2PZ 0.94698 119 3S 1.06087 120 3PX 0.63055 121 3PY 0.44075 122 3PZ 0.60521 123 4XX -0.01341 124 4YY -0.00089 125 4ZZ -0.01256 126 4XY 0.00859 127 4XZ 0.00016 128 4YZ 0.00912 129 13 C 1S 1.99218 130 2S 0.68622 131 2PX 0.70654 132 2PY 0.67256 133 2PZ 0.72546 134 3S 0.59680 135 3PX 0.29978 136 3PY 0.26010 137 3PZ 0.32143 138 4XX 0.00528 139 4YY -0.00773 140 4ZZ 0.00962 141 4XY 0.00834 142 4XZ 0.00541 143 4YZ 0.00701 144 14 H 1S 0.52739 145 2S 0.31609 146 15 H 1S 0.51497 147 2S 0.30869 148 16 C 1S 1.99277 149 2S 0.70982 150 2PX 0.56287 151 2PY 0.74872 152 2PZ 0.69484 153 3S 0.61587 154 3PX 0.30824 155 3PY 0.23583 156 3PZ 0.26484 157 4XX -0.01615 158 4YY 0.01395 159 4ZZ -0.00699 160 4XY 0.00560 161 4XZ 0.00648 162 4YZ 0.00853 163 17 H 1S 0.52933 164 2S 0.30144 165 18 C 1S 1.99210 166 2S 0.70945 167 2PX 0.61034 168 2PY 0.74767 169 2PZ 0.71089 170 3S 0.52743 171 3PX 0.38763 172 3PY 0.20199 173 3PZ 0.20275 174 4XX -0.01907 175 4YY 0.00247 176 4ZZ 0.00235 177 4XY 0.00650 178 4XZ 0.00554 179 4YZ 0.01175 180 19 H 1S 0.53046 181 2S 0.31670 182 20 C 1S 1.99277 183 2S 0.70978 184 2PX 0.56297 185 2PY 0.74863 186 2PZ 0.69484 187 3S 0.61594 188 3PX 0.30781 189 3PY 0.23631 190 3PZ 0.26484 191 4XX -0.01613 192 4YY 0.01397 193 4ZZ -0.00699 194 4XY 0.00557 195 4XZ 0.00648 196 4YZ 0.00852 197 21 H 1S 0.52933 198 2S 0.30145 199 22 C 1S 1.99210 200 2S 0.70944 201 2PX 0.61036 202 2PY 0.74765 203 2PZ 0.71088 204 3S 0.52745 205 3PX 0.38760 206 3PY 0.20208 207 3PZ 0.20271 208 4XX -0.01904 209 4YY 0.00243 210 4ZZ 0.00235 211 4XY 0.00651 212 4XZ 0.00556 213 4YZ 0.01173 214 23 H 1S 0.53046 215 2S 0.31671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486256 0.283130 -0.005022 0.002622 -0.114257 0.347426 2 C 0.283130 5.486196 0.347546 -0.114264 0.002624 -0.005055 3 C -0.005022 0.347546 4.386568 0.378451 -0.017068 -0.016972 4 C 0.002622 -0.114264 0.378451 5.239801 0.423847 -0.017071 5 C -0.114257 0.002624 -0.017068 0.423847 5.239785 0.378478 6 C 0.347426 -0.005055 -0.016972 -0.017071 0.378478 4.386669 7 H 0.344458 -0.031466 0.001962 -0.000445 0.005804 -0.026454 8 H -0.031487 0.344446 -0.026443 0.005805 -0.000445 0.001964 9 H -0.000820 0.007167 -0.032088 0.338783 -0.034158 0.003263 10 H 0.007166 -0.000820 0.003263 -0.034150 0.338785 -0.032097 11 O 0.005679 -0.075136 0.522534 -0.066537 0.005951 -0.000038 12 O -0.075126 0.005677 -0.000038 0.005948 -0.066527 0.522552 13 C -0.030431 -0.030419 0.001833 0.000122 0.000121 0.001841 14 H -0.003201 -0.003209 0.000350 -0.000005 -0.000005 0.000350 15 H 0.003635 0.003637 -0.000035 -0.000001 -0.000001 -0.000035 16 C -0.034958 0.114106 -0.008165 -0.000775 -0.001307 -0.000435 17 H 0.002732 -0.018441 -0.001982 0.000174 -0.000040 -0.000011 18 C -0.039349 -0.007199 -0.007556 0.003897 0.001196 -0.002346 19 H -0.000323 -0.000138 0.001663 0.000230 0.000137 -0.000072 20 C 0.114188 -0.035019 -0.000436 -0.001310 -0.000781 -0.008189 21 H -0.018476 0.002741 -0.000011 -0.000040 0.000174 -0.001988 22 C -0.007325 -0.039442 -0.002353 0.001204 0.003912 -0.007551 23 H -0.000143 -0.000324 -0.000072 0.000137 0.000230 0.001669 7 8 9 10 11 12 1 C 0.344458 -0.031487 -0.000820 0.007166 0.005679 -0.075126 2 C -0.031466 0.344446 0.007167 -0.000820 -0.075136 0.005677 3 C 0.001962 -0.026443 -0.032088 0.003263 0.522534 -0.000038 4 C -0.000445 0.005805 0.338783 -0.034150 -0.066537 0.005948 5 C 0.005804 -0.000445 -0.034158 0.338785 0.005951 -0.066527 6 C -0.026454 0.001964 0.003263 -0.032097 -0.000038 0.522552 7 H 0.555904 -0.006742 0.000016 -0.000148 -0.000060 0.001789 8 H -0.006742 0.555934 -0.000148 0.000016 0.001784 -0.000060 9 H 0.000016 -0.000148 0.563856 -0.006955 0.002507 -0.000070 10 H -0.000148 0.000016 -0.006955 0.563864 -0.000070 0.002505 11 O -0.000060 0.001784 0.002507 -0.000070 8.100006 0.000000 12 O 0.001789 -0.000060 -0.000070 0.002505 0.000000 8.099862 13 C -0.003410 -0.003407 0.000001 0.000001 0.000215 0.000214 14 H 0.001585 0.001586 0.000000 0.000000 0.000002 0.000002 15 H 0.000064 0.000065 0.000000 0.000000 -0.000002 -0.000002 16 C 0.000508 -0.010245 -0.000062 0.000013 -0.004263 -0.000016 17 H -0.000096 -0.000199 -0.000004 0.000000 0.004560 0.000000 18 C 0.001053 0.000502 -0.000113 0.000053 -0.002878 0.000204 19 H 0.000008 -0.000086 0.000132 -0.000007 0.000178 0.000000 20 C -0.010274 0.000503 0.000013 -0.000062 -0.000016 -0.004251 21 H -0.000208 -0.000096 0.000000 -0.000004 0.000000 0.004559 22 C 0.000508 0.001057 0.000054 -0.000113 0.000204 -0.002878 23 H -0.000085 0.000008 -0.000007 0.000132 0.000000 0.000179 13 14 15 16 17 18 1 C -0.030431 -0.003201 0.003635 -0.034958 0.002732 -0.039349 2 C -0.030419 -0.003209 0.003637 0.114106 -0.018441 -0.007199 3 C 0.001833 0.000350 -0.000035 -0.008165 -0.001982 -0.007556 4 C 0.000122 -0.000005 -0.000001 -0.000775 0.000174 0.003897 5 C 0.000121 -0.000005 -0.000001 -0.001307 -0.000040 0.001196 6 C 0.001841 0.000350 -0.000035 -0.000435 -0.000011 -0.002346 7 H -0.003410 0.001585 0.000064 0.000508 -0.000096 0.001053 8 H -0.003407 0.001586 0.000065 -0.010245 -0.000199 0.000502 9 H 0.000001 0.000000 0.000000 -0.000062 -0.000004 -0.000113 10 H 0.000001 0.000000 0.000000 0.000013 0.000000 0.000053 11 O 0.000215 0.000002 -0.000002 -0.004263 0.004560 -0.002878 12 O 0.000214 0.000002 -0.000002 -0.000016 0.000000 0.000204 13 C 5.124799 0.365929 0.343001 0.358659 -0.039440 -0.066181 14 H 0.365929 0.574149 -0.034073 -0.033840 -0.001062 0.005021 15 H 0.343001 -0.034073 0.558919 -0.024381 -0.000013 -0.001189 16 C 0.358659 -0.033840 -0.024381 5.071007 0.366199 0.512355 17 H -0.039440 -0.001062 -0.000013 0.366199 0.547528 -0.037452 18 C -0.066181 0.005021 -0.001189 0.512355 -0.037452 4.924659 19 H 0.006260 -0.000107 -0.000185 -0.050622 -0.003323 0.373630 20 C 0.358639 -0.033846 -0.024363 -0.069626 0.004904 -0.049927 21 H -0.039430 -0.001061 -0.000014 0.004905 -0.000133 0.006970 22 C -0.066180 0.005024 -0.001187 -0.049944 0.006971 0.531348 23 H 0.006260 -0.000107 -0.000185 0.006085 -0.000104 -0.046904 19 20 21 22 23 1 C -0.000323 0.114188 -0.018476 -0.007325 -0.000143 2 C -0.000138 -0.035019 0.002741 -0.039442 -0.000324 3 C 0.001663 -0.000436 -0.000011 -0.002353 -0.000072 4 C 0.000230 -0.001310 -0.000040 0.001204 0.000137 5 C 0.000137 -0.000781 0.000174 0.003912 0.000230 6 C -0.000072 -0.008189 -0.001988 -0.007551 0.001669 7 H 0.000008 -0.010274 -0.000208 0.000508 -0.000085 8 H -0.000086 0.000503 -0.000096 0.001057 0.000008 9 H 0.000132 0.000013 0.000000 0.000054 -0.000007 10 H -0.000007 -0.000062 -0.000004 -0.000113 0.000132 11 O 0.000178 -0.000016 0.000000 0.000204 0.000000 12 O 0.000000 -0.004251 0.004559 -0.002878 0.000179 13 C 0.006260 0.358639 -0.039430 -0.066180 0.006260 14 H -0.000107 -0.033846 -0.001061 0.005024 -0.000107 15 H -0.000185 -0.024363 -0.000014 -0.001187 -0.000185 16 C -0.050622 -0.069626 0.004905 -0.049944 0.006085 17 H -0.003323 0.004904 -0.000133 0.006971 -0.000104 18 C 0.373630 -0.049927 0.006970 0.531348 -0.046904 19 H 0.563895 0.006084 -0.000104 -0.046912 -0.003178 20 C 0.006084 5.071228 0.366194 0.512277 -0.050620 21 H -0.000104 0.366194 0.547577 -0.037453 -0.003323 22 C -0.046912 0.512277 -0.037453 4.924956 0.373624 23 H -0.003178 -0.050620 -0.003323 0.373624 0.563894 Mulliken charges: 1 1 C -0.236374 2 C -0.236338 3 C 0.474072 4 C -0.166423 5 C -0.166456 6 C 0.474103 7 H 0.165727 8 H 0.165687 9 H 0.158634 10 H 0.158628 11 O -0.494621 12 O -0.494524 13 C -0.288996 14 H 0.156519 15 H 0.176344 16 C -0.145200 17 H 0.169231 18 C -0.099795 19 H 0.152840 20 C -0.145311 21 H 0.169220 22 C -0.099801 23 H 0.152833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070647 2 C -0.070650 3 C 0.474072 4 C -0.007789 5 C -0.007828 6 C 0.474103 11 O -0.494621 12 O -0.494524 13 C 0.043867 16 C 0.024031 18 C 0.053045 20 C 0.023909 22 C 0.053032 APT charges: 1 1 C -0.520301 2 C -0.520301 3 C -0.443137 4 C -0.502267 5 C -0.502215 6 C -0.443210 7 H 0.511824 8 H 0.511695 9 H 0.622978 10 H 0.622983 11 O 0.254580 12 O 0.254871 13 C -1.016147 14 H 0.434063 15 H 0.635298 16 C -0.476785 17 H 0.536949 18 C -0.502947 19 H 0.492686 20 C -0.477136 21 H 0.536903 22 C -0.502975 23 H 0.492591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008477 2 C -0.008605 3 C -0.443137 4 C 0.120711 5 C 0.120768 6 C -0.443210 11 O 0.254580 12 O 0.254871 13 C 0.053214 16 C 0.060165 18 C -0.010261 20 C 0.059766 22 C -0.010384 Electronic spatial extent (au): = 1833.1218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5020 Y= -0.0070 Z= 0.7032 Tot= 2.5990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1799 YY= -90.7755 ZZ= -69.9173 XY= -0.0521 XZ= -5.2225 YZ= 0.0167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4443 YY= -14.1513 ZZ= 6.7069 XY= -0.0521 XZ= -5.2225 YZ= 0.0167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7847 YYY= -0.1934 ZZZ= -1.5888 XYY= 26.5788 XXY= 0.1547 XXZ= -0.1177 XZZ= -3.4614 YZZ= 0.0062 YYZ= 8.2681 XYZ= 0.0193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0491 YYYY= -1094.5441 ZZZZ= -367.1751 XXXY= -0.1053 XXXZ= -34.4017 YYYX= -0.2455 YYYZ= 0.1215 ZZZX= -10.4449 ZZZY= 0.0328 XXYY= -342.9990 XXZZ= -239.9513 YYZZ= -205.9993 XXYZ= 0.0158 YYXZ= -13.9856 ZZXY= 0.0642 N-N= 7.845789128005D+02 E-N=-2.908005277469D+03 KE= 5.703063840260D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132774 29.025271 2 O -19.132709 29.025321 3 O -10.275142 15.887141 4 O -10.275097 15.886476 5 O -10.226050 15.889702 6 O -10.226038 15.886662 7 O -10.214947 15.884928 8 O -10.214713 15.872220 9 O -10.213835 15.887399 10 O -10.205352 15.880019 11 O -10.204802 15.892306 12 O -10.204219 15.876884 13 O -10.203721 15.887040 14 O -1.038892 2.617980 15 O -1.037007 2.662016 16 O -0.887447 1.389577 17 O -0.831110 1.608547 18 O -0.770134 1.591935 19 O -0.729513 1.544306 20 O -0.726410 1.494532 21 O -0.679761 1.840991 22 O -0.620822 1.408116 23 O -0.584761 1.467887 24 O -0.578804 1.403688 25 O -0.551177 1.335057 26 O -0.537424 0.982504 27 O -0.493317 1.453835 28 O -0.481018 1.660202 29 O -0.465835 1.648835 30 O -0.465265 1.037920 31 O -0.448543 1.179199 32 O -0.417578 2.059926 33 O -0.409109 1.381985 34 O -0.408870 1.417875 35 O -0.400161 1.654380 36 O -0.396881 1.517379 37 O -0.394750 1.416239 38 O -0.390504 1.558486 39 O -0.380542 1.559810 40 O -0.369043 1.423093 41 O -0.329079 1.318224 42 O -0.289580 1.397890 43 O -0.257652 1.599281 44 O -0.254235 2.315774 45 O -0.244821 1.409258 46 O -0.240054 2.015095 47 V -0.085348 1.767241 48 V -0.037019 1.481201 49 V -0.013790 1.414781 50 V 0.046138 1.937189 51 V 0.067718 1.612062 52 V 0.078875 0.953284 53 V 0.110623 1.001203 54 V 0.121180 1.002535 55 V 0.133628 1.224739 56 V 0.134934 1.071400 57 V 0.154148 1.213146 58 V 0.155008 1.154395 59 V 0.164037 1.387191 60 V 0.175372 1.307935 61 V 0.177633 1.513794 62 V 0.192553 1.566367 63 V 0.193079 1.763849 64 V 0.210791 1.413778 65 V 0.217421 1.509346 66 V 0.256022 1.616405 67 V 0.272505 1.480450 68 V 0.296938 1.711992 69 V 0.316893 1.915991 70 V 0.335134 1.573319 71 V 0.351798 2.233143 72 V 0.363711 2.292067 73 V 0.381960 1.696091 74 V 0.445021 1.710200 75 V 0.450761 2.583266 76 V 0.481255 1.845067 77 V 0.482466 2.175772 78 V 0.509590 1.869872 79 V 0.518450 2.061202 80 V 0.523403 2.070798 81 V 0.543198 1.905555 82 V 0.557397 2.067231 83 V 0.562038 2.319457 84 V 0.572386 2.118598 85 V 0.583622 1.989134 86 V 0.609602 2.089737 87 V 0.620444 2.471055 88 V 0.628842 2.235036 89 V 0.659952 2.606782 90 V 0.663551 2.515901 91 V 0.668586 2.750094 92 V 0.678938 2.653723 93 V 0.688227 2.767477 94 V 0.730803 2.452109 95 V 0.738242 2.548426 96 V 0.748011 2.561107 97 V 0.758161 2.634729 98 V 0.773943 2.465746 99 V 0.800660 2.597930 100 V 0.807709 2.404444 101 V 0.817864 2.781282 102 V 0.821849 2.598692 103 V 0.827139 2.482802 104 V 0.830288 2.724957 105 V 0.839271 2.825901 106 V 0.846974 2.797966 107 V 0.862852 2.482671 108 V 0.872529 2.641441 109 V 0.886145 2.490598 110 V 0.892691 2.534559 111 V 0.918024 2.564786 112 V 0.921031 2.334739 113 V 0.934477 2.641130 114 V 0.959240 2.588580 115 V 0.964896 2.366544 116 V 0.982756 2.643891 117 V 0.991052 2.774150 118 V 1.029860 2.655192 119 V 1.038370 3.081810 120 V 1.057779 2.793082 121 V 1.095572 2.561200 122 V 1.102848 2.677126 123 V 1.122789 3.089475 124 V 1.150858 2.367291 125 V 1.194448 2.436475 126 V 1.222759 2.368215 127 V 1.232654 2.485081 128 V 1.255782 2.483247 129 V 1.271460 2.511307 130 V 1.285625 2.536601 131 V 1.362979 2.603296 132 V 1.392882 2.749579 133 V 1.404965 2.578412 134 V 1.424927 2.650470 135 V 1.427193 2.623071 136 V 1.442629 2.666676 137 V 1.451190 2.627485 138 V 1.467829 2.709492 139 V 1.492683 2.716421 140 V 1.522954 2.826423 141 V 1.558181 2.772818 142 V 1.561615 2.820630 143 V 1.653166 2.907664 144 V 1.661097 2.875940 145 V 1.690301 2.981724 146 V 1.694743 3.223314 147 V 1.769773 2.864523 148 V 1.784456 3.049263 149 V 1.795950 3.085575 150 V 1.833180 2.914882 151 V 1.839212 3.109034 152 V 1.854541 3.440310 153 V 1.858880 3.297052 154 V 1.898186 3.298559 155 V 1.915641 3.223360 156 V 1.919705 3.249815 157 V 1.926522 3.152878 158 V 1.934678 3.158678 159 V 1.947055 3.380775 160 V 1.982768 3.385344 161 V 2.003692 3.792662 162 V 2.025684 3.575377 163 V 2.058322 3.577420 164 V 2.066330 3.459387 165 V 2.087183 3.481467 166 V 2.088266 3.430872 167 V 2.117536 3.460135 168 V 2.126033 3.634132 169 V 2.152775 3.579081 170 V 2.205657 3.764277 171 V 2.215028 3.658483 172 V 2.234828 3.588256 173 V 2.239316 3.589297 174 V 2.268287 3.585926 175 V 2.273318 3.619646 176 V 2.315231 3.753062 177 V 2.320737 3.746749 178 V 2.343169 3.731385 179 V 2.368884 3.775350 180 V 2.414176 3.767340 181 V 2.451520 3.991691 182 V 2.473443 3.839577 183 V 2.524505 4.173499 184 V 2.576479 3.990403 185 V 2.582617 4.082741 186 V 2.607266 3.896103 187 V 2.630717 4.563350 188 V 2.639537 4.193044 189 V 2.643780 4.178066 190 V 2.653983 4.430873 191 V 2.678812 4.145600 192 V 2.685277 4.223849 193 V 2.716033 4.567223 194 V 2.793530 4.567570 195 V 2.847664 4.552621 196 V 2.905989 4.729462 197 V 2.964124 4.490262 198 V 2.975566 4.581685 199 V 2.989102 5.093767 200 V 3.047721 5.076694 201 V 3.188994 4.881533 202 V 3.266032 5.178311 203 V 4.021980 10.165965 204 V 4.072233 10.104427 205 V 4.103651 10.576108 206 V 4.205049 10.302883 207 V 4.267789 10.367056 208 V 4.315408 10.428971 209 V 4.362736 10.353180 210 V 4.414177 10.996441 211 V 4.528353 10.483979 212 V 4.593680 10.965204 213 V 4.631053 10.662634 214 V 4.693895 11.394679 215 V 4.946543 11.803052 Total kinetic energy from orbitals= 5.703063840260D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.630 0.226 279.527 4.513 -0.029 167.088 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 0.002421681 -0.017789103 -0.003434498 2 6 0.002477443 0.017816808 -0.003477384 3 6 -0.002880365 -0.018800679 -0.004718815 4 6 0.002740277 0.015753250 -0.000104043 5 6 0.002656600 -0.015770225 -0.000089839 6 6 -0.002778775 0.018822505 -0.004714543 7 1 -0.005683032 0.002332228 0.002282779 8 1 -0.005718727 -0.002295990 0.002276018 9 1 0.001461619 -0.002599461 -0.001846739 10 1 0.001470164 0.002590947 -0.001851699 11 8 -0.002475651 0.018361632 0.000180311 12 8 -0.002558624 -0.018335645 0.000182843 13 6 0.001597042 -0.000018113 0.001501580 14 1 -0.002293705 0.000011533 0.003839993 15 1 -0.006708965 0.000010756 0.002638260 16 6 -0.003559304 -0.011360718 -0.004464126 17 1 0.001725525 0.005686702 0.003006616 18 6 0.013254443 -0.016873973 0.002678264 19 1 -0.003354621 0.002869121 0.002411394 20 6 -0.003480410 0.011358087 -0.004418109 21 1 0.001703092 -0.005691273 0.003010926 22 6 0.013352289 0.016773121 0.002697350 23 1 -0.003367996 -0.002851511 0.002413462 ------------------------------------------------------------------- Cartesian Forces: Max 0.018822505 RMS 0.007819681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018455141 RMS 0.003769497 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02674 0.00324 0.00540 0.00598 0.00832 Eigenvalues --- 0.01179 0.01227 0.01447 0.01492 0.01854 Eigenvalues --- 0.01992 0.02174 0.02217 0.02790 0.03101 Eigenvalues --- 0.03355 0.03521 0.03712 0.03980 0.04159 Eigenvalues --- 0.04467 0.04576 0.05138 0.05309 0.05537 Eigenvalues --- 0.06310 0.07493 0.07656 0.09419 0.09925 Eigenvalues --- 0.10240 0.10824 0.10945 0.11867 0.13886 Eigenvalues --- 0.15897 0.15941 0.17584 0.20364 0.21298 Eigenvalues --- 0.22517 0.24196 0.24802 0.28121 0.29736 Eigenvalues --- 0.30830 0.31395 0.31431 0.33380 0.33439 Eigenvalues --- 0.34364 0.34472 0.35017 0.35102 0.38286 Eigenvalues --- 0.38371 0.38415 0.38589 0.40324 0.41707 Eigenvalues --- 0.59142 0.87990 0.88032 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D60 1 0.54668 0.54641 0.15969 -0.15961 -0.15286 D69 D13 D28 D12 D27 1 0.15283 -0.12817 0.12807 -0.11548 0.11537 RFO step: Lambda0=1.948503532D-04 Lambda=-9.61367926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04512340 RMS(Int)= 0.00065403 Iteration 2 RMS(Cart)= 0.00059078 RMS(Int)= 0.00035514 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63854 0.01395 0.00000 0.02173 0.02196 2.66051 R2 2.81183 -0.00172 0.00000 -0.01412 -0.01428 2.79755 R3 2.06687 -0.00517 0.00000 -0.01461 -0.01461 2.05226 R4 4.02401 0.00709 0.00000 0.12786 0.12797 4.15199 R5 2.81162 -0.00171 0.00000 -0.01403 -0.01420 2.79742 R6 2.06685 -0.00517 0.00000 -0.01461 -0.01461 2.05225 R7 4.02593 0.00708 0.00000 0.12745 0.12757 4.15350 R8 2.83480 -0.00493 0.00000 -0.02241 -0.02224 2.81256 R9 2.29497 0.01846 0.00000 0.02358 0.02358 2.31855 R10 2.52017 0.01091 0.00000 0.02020 0.02051 2.54069 R11 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R12 2.83475 -0.00493 0.00000 -0.02239 -0.02222 2.81253 R13 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R14 2.29494 0.01844 0.00000 0.02358 0.02358 2.31852 R15 2.07627 -0.00393 0.00000 -0.01332 -0.01332 2.06295 R16 2.10028 -0.00556 0.00000 -0.01627 -0.01627 2.08401 R17 2.87576 -0.00668 0.00000 -0.02057 -0.02058 2.85518 R18 2.87587 -0.00668 0.00000 -0.02063 -0.02064 2.85523 R19 2.03566 0.00489 0.00000 0.01294 0.01294 2.04860 R20 2.66280 0.00157 0.00000 -0.00812 -0.00829 2.65451 R21 2.03553 0.00466 0.00000 0.01301 0.01301 2.04854 R22 2.66660 -0.01213 0.00000 -0.02198 -0.02252 2.64408 R23 2.03568 0.00488 0.00000 0.01293 0.01293 2.04861 R24 2.66295 0.00156 0.00000 -0.00818 -0.00836 2.65458 R25 2.03553 0.00466 0.00000 0.01301 0.01301 2.04854 A1 2.11215 -0.00001 0.00000 -0.00108 -0.00127 2.11089 A2 2.09672 0.00115 0.00000 0.00042 0.00026 2.09698 A3 1.78822 -0.00295 0.00000 -0.01137 -0.01118 1.77705 A4 1.99940 -0.00202 0.00000 -0.00725 -0.00717 1.99223 A5 1.70882 0.00378 0.00000 0.01284 0.01292 1.72174 A6 1.56893 0.00143 0.00000 0.01890 0.01882 1.58775 A7 2.11226 0.00000 0.00000 -0.00109 -0.00127 2.11100 A8 2.09674 0.00116 0.00000 0.00047 0.00031 2.09705 A9 1.78838 -0.00301 0.00000 -0.01174 -0.01155 1.77683 A10 1.99960 -0.00203 0.00000 -0.00735 -0.00728 1.99233 A11 1.70841 0.00381 0.00000 0.01308 0.01316 1.72157 A12 1.56834 0.00145 0.00000 0.01924 0.01916 1.58750 A13 2.03759 -0.00139 0.00000 -0.00272 -0.00338 2.03422 A14 2.13717 0.00254 0.00000 0.00594 0.00626 2.14343 A15 2.10837 -0.00114 0.00000 -0.00315 -0.00284 2.10553 A16 2.13180 0.00135 0.00000 0.00118 0.00092 2.13272 A17 2.00238 0.00026 0.00000 0.01289 0.01287 2.01525 A18 2.14897 -0.00161 0.00000 -0.01426 -0.01428 2.13469 A19 2.13179 0.00135 0.00000 0.00116 0.00090 2.13270 A20 2.14897 -0.00161 0.00000 -0.01425 -0.01427 2.13470 A21 2.00239 0.00026 0.00000 0.01290 0.01287 2.01526 A22 2.03759 -0.00138 0.00000 -0.00270 -0.00336 2.03424 A23 2.13710 0.00253 0.00000 0.00595 0.00627 2.14337 A24 2.10844 -0.00114 0.00000 -0.00319 -0.00287 2.10557 A25 1.84671 0.00234 0.00000 0.03031 0.03048 1.87719 A26 2.01901 -0.00024 0.00000 0.00693 0.00704 2.02605 A27 2.01891 -0.00022 0.00000 0.00704 0.00715 2.02606 A28 1.92502 -0.00216 0.00000 -0.03018 -0.03037 1.89465 A29 1.92504 -0.00218 0.00000 -0.03025 -0.03044 1.89459 A30 1.72900 0.00201 0.00000 0.00930 0.00876 1.73776 A31 1.57946 -0.00054 0.00000 -0.01801 -0.01818 1.56129 A32 1.75324 -0.00263 0.00000 0.00948 0.01024 1.76348 A33 1.70384 0.00793 0.00000 0.05237 0.05248 1.75632 A34 2.14103 0.00219 0.00000 0.02154 0.02127 2.16230 A35 1.87152 -0.00290 0.00000 -0.01020 -0.00990 1.86162 A36 2.20325 -0.00101 0.00000 -0.02838 -0.02938 2.17388 A37 2.19207 -0.00086 0.00000 -0.00680 -0.00688 2.18519 A38 1.89746 0.00094 0.00000 0.00265 0.00256 1.90001 A39 2.18969 -0.00013 0.00000 0.00195 0.00175 2.19144 A40 1.58024 -0.00057 0.00000 -0.01833 -0.01850 1.56174 A41 1.75317 -0.00260 0.00000 0.00959 0.01036 1.76352 A42 1.70419 0.00792 0.00000 0.05225 0.05235 1.75654 A43 2.14097 0.00218 0.00000 0.02150 0.02123 2.16220 A44 1.87137 -0.00288 0.00000 -0.01011 -0.00981 1.86156 A45 2.20309 -0.00103 0.00000 -0.02836 -0.02935 2.17374 A46 1.89751 0.00092 0.00000 0.00259 0.00249 1.90001 A47 2.18968 -0.00012 0.00000 0.00196 0.00176 2.19144 A48 2.19202 -0.00085 0.00000 -0.00675 -0.00683 2.18519 D1 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D2 -2.71415 0.00286 0.00000 0.02347 0.02357 -2.69058 D3 1.87248 0.00263 0.00000 0.00757 0.00771 1.88019 D4 2.71365 -0.00286 0.00000 -0.02324 -0.02334 2.69032 D5 -0.00073 0.00000 0.00000 0.00022 0.00023 -0.00051 D6 -1.69728 -0.00023 0.00000 -0.01568 -0.01563 -1.71291 D7 -1.87237 -0.00262 0.00000 -0.00752 -0.00767 -1.88004 D8 1.69643 0.00024 0.00000 0.01594 0.01589 1.71232 D9 -0.00012 0.00001 0.00000 0.00004 0.00003 -0.00009 D10 -0.05941 -0.00082 0.00000 -0.04891 -0.04896 -0.10837 D11 3.07136 -0.00047 0.00000 -0.04150 -0.04155 3.02980 D12 -2.79514 0.00119 0.00000 -0.02855 -0.02854 -2.82369 D13 0.33562 0.00154 0.00000 -0.02114 -0.02114 0.31449 D14 1.85580 -0.00183 0.00000 -0.05435 -0.05419 1.80161 D15 -1.29662 -0.00148 0.00000 -0.04694 -0.04679 -1.34340 D16 -0.67414 -0.00001 0.00000 -0.00509 -0.00474 -0.67888 D17 -2.82807 -0.00177 0.00000 -0.02425 -0.02361 -2.85168 D18 1.20135 -0.00258 0.00000 -0.01522 -0.01520 1.18615 D19 -2.84352 -0.00042 0.00000 -0.00495 -0.00442 -2.84794 D20 1.28573 -0.00218 0.00000 -0.02411 -0.02329 1.26244 D21 -0.96803 -0.00300 0.00000 -0.01508 -0.01488 -0.98291 D22 1.43616 0.00117 0.00000 -0.00129 -0.00121 1.43495 D23 -0.71777 -0.00060 0.00000 -0.02045 -0.02008 -0.73785 D24 -2.97154 -0.00141 0.00000 -0.01142 -0.01167 -2.98320 D25 0.05901 0.00082 0.00000 0.04892 0.04897 0.10798 D26 -3.07178 0.00046 0.00000 0.04157 0.04162 -3.03015 D27 2.79561 -0.00119 0.00000 0.02838 0.02838 2.82399 D28 -0.33517 -0.00154 0.00000 0.02103 0.02103 -0.31414 D29 -1.85616 0.00187 0.00000 0.05465 0.05450 -1.80166 D30 1.29625 0.00151 0.00000 0.04730 0.04715 1.34340 D31 0.67440 -0.00001 0.00000 0.00501 0.00467 0.67907 D32 2.82823 0.00177 0.00000 0.02427 0.02364 2.85187 D33 -1.20111 0.00259 0.00000 0.01521 0.01519 -1.18592 D34 2.84381 0.00041 0.00000 0.00485 0.00431 2.84812 D35 -1.28555 0.00219 0.00000 0.02411 0.02328 -1.26227 D36 0.96829 0.00301 0.00000 0.01504 0.01483 0.98313 D37 -1.43578 -0.00118 0.00000 0.00112 0.00105 -1.43473 D38 0.71805 0.00060 0.00000 0.02038 0.02001 0.73806 D39 2.97189 0.00141 0.00000 0.01132 0.01157 2.98346 D40 -0.05977 -0.00088 0.00000 -0.04962 -0.04974 -0.10951 D41 3.08997 -0.00019 0.00000 -0.02399 -0.02388 3.06609 D42 3.07120 -0.00051 0.00000 -0.04234 -0.04251 3.02870 D43 -0.06225 0.00018 0.00000 -0.01671 -0.01664 -0.07889 D44 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00010 D45 -3.13284 0.00074 0.00000 0.02772 0.02755 -3.10528 D46 3.13262 -0.00074 0.00000 -0.02762 -0.02745 3.10517 D47 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D48 0.06008 0.00088 0.00000 0.04956 0.04968 0.10976 D49 -3.07087 0.00051 0.00000 0.04222 0.04238 -3.02849 D50 -3.08971 0.00019 0.00000 0.02391 0.02380 -3.06591 D51 0.06252 -0.00018 0.00000 0.01657 0.01651 0.07902 D52 0.94918 -0.00405 0.00000 -0.02066 -0.02053 0.92865 D53 -0.84456 -0.00088 0.00000 -0.02346 -0.02382 -0.86838 D54 2.66203 0.00394 0.00000 0.02804 0.02828 2.69031 D55 3.04371 -0.00280 0.00000 0.00086 0.00091 3.04462 D56 1.24997 0.00037 0.00000 -0.00194 -0.00238 1.24759 D57 -1.52662 0.00519 0.00000 0.04956 0.04972 -1.47691 D58 -1.22029 -0.00504 0.00000 -0.03932 -0.03933 -1.25961 D59 -3.01403 -0.00187 0.00000 -0.04212 -0.04261 -3.05664 D60 0.49256 0.00295 0.00000 0.00938 0.00949 0.50205 D61 -0.94871 0.00404 0.00000 0.02051 0.02038 -0.92834 D62 0.84544 0.00088 0.00000 0.02325 0.02360 0.86904 D63 -2.66217 -0.00393 0.00000 -0.02795 -0.02820 -2.69036 D64 -3.04319 0.00279 0.00000 -0.00103 -0.00108 -3.04427 D65 -1.24903 -0.00036 0.00000 0.00171 0.00214 -1.24689 D66 1.52654 -0.00518 0.00000 -0.04949 -0.04965 1.47689 D67 1.22083 0.00502 0.00000 0.03909 0.03909 1.25992 D68 3.01498 0.00186 0.00000 0.04183 0.04231 3.05729 D69 -0.49263 -0.00295 0.00000 -0.00937 -0.00948 -0.50211 D70 -1.75849 0.00044 0.00000 0.01675 0.01653 -1.74196 D71 1.29158 -0.00008 0.00000 -0.00841 -0.00917 1.28241 D72 2.90321 -0.00107 0.00000 0.02070 0.02112 2.92434 D73 -0.32990 -0.00159 0.00000 -0.00445 -0.00458 -0.33448 D74 0.14335 0.00314 0.00000 0.06091 0.06000 0.20335 D75 -3.08976 0.00261 0.00000 0.03575 0.03429 -3.05547 D76 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D77 -3.05027 0.00058 0.00000 0.02573 0.02642 -3.02384 D78 3.05005 -0.00057 0.00000 -0.02564 -0.02633 3.02372 D79 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 D80 -1.29223 0.00011 0.00000 0.00872 0.00948 -1.28275 D81 1.75770 -0.00042 0.00000 -0.01644 -0.01622 1.74148 D82 0.33016 0.00159 0.00000 0.00439 0.00451 0.33467 D83 -2.90309 0.00106 0.00000 -0.02077 -0.02118 -2.92428 D84 3.08898 -0.00260 0.00000 -0.03548 -0.03403 3.05495 D85 -0.14427 -0.00313 0.00000 -0.06063 -0.05973 -0.20400 Item Value Threshold Converged? Maximum Force 0.018455 0.000450 NO RMS Force 0.003769 0.000300 NO Maximum Displacement 0.175078 0.001800 NO RMS Displacement 0.045161 0.001200 NO Predicted change in Energy=-5.253317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081915 -0.703884 -1.101916 2 6 0 -0.078605 0.703991 -1.102192 3 6 0 -1.085735 1.467856 -0.331752 4 6 0 -1.994944 0.677195 0.541952 5 6 0 -1.998204 -0.667275 0.542187 6 6 0 -1.092921 -1.462597 -0.331331 7 1 0 0.339813 -1.250479 -1.940245 8 1 0 0.346094 1.248327 -1.940483 9 1 0 -2.678314 1.260166 1.154842 10 1 0 -2.684375 -1.246724 1.155288 11 8 0 -1.186712 2.688874 -0.396979 12 8 0 -1.199904 -2.683102 -0.396342 13 6 0 2.412738 -0.005835 -0.519153 14 1 0 2.437187 -0.005788 -1.610544 15 1 0 3.456470 -0.008633 -0.163058 16 6 0 1.686647 1.149734 0.129122 17 1 0 1.858646 2.189852 -0.123434 18 6 0 1.248123 0.696644 1.384355 19 1 0 0.863755 1.328026 2.177301 20 6 0 1.680606 -1.157740 0.128914 21 1 0 1.847662 -2.198703 -0.123501 22 6 0 1.244551 -0.702539 1.384286 23 1 0 0.856959 -1.332024 2.177170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407879 0.000000 3 C 2.513417 1.480331 0.000000 4 C 2.875650 2.525130 1.488343 0.000000 5 C 2.525189 2.875624 2.480959 1.344475 0.000000 6 C 1.480399 2.513398 2.930462 2.480924 1.488324 7 H 1.086009 2.167339 3.465369 3.915140 3.459612 8 H 2.167374 1.086003 2.164796 3.459643 3.915216 9 H 3.961280 3.487409 2.188471 1.087421 2.133759 10 H 3.487470 3.961255 3.483660 2.133767 1.087421 11 O 3.637076 2.380123 1.226921 2.362559 3.578309 12 O 2.380135 3.637023 4.153031 3.578280 2.362558 13 C 2.655217 2.655292 3.800815 4.584772 4.584796 14 H 2.663065 2.662972 4.027148 4.974283 4.974385 15 H 3.726258 3.726468 4.779132 5.539433 5.539372 16 C 2.842387 2.197938 2.828375 3.734680 4.129198 17 H 3.618966 2.630341 3.038759 4.192974 4.845774 18 C 3.148337 2.818364 2.997779 3.350747 3.620520 19 H 3.971928 3.468794 3.180473 3.357098 3.853003 20 C 2.197136 2.841916 3.841693 4.128832 3.734299 21 H 2.629648 3.618560 4.700196 4.845538 4.192743 22 C 2.817928 3.148276 3.617407 3.620431 3.350497 23 H 3.468206 3.971757 4.231794 3.852824 3.356638 6 7 8 9 10 6 C 0.000000 7 H 2.164791 0.000000 8 H 3.465435 2.498814 0.000000 9 H 3.483622 4.999199 4.327611 0.000000 10 H 2.188462 4.327592 4.999282 2.506897 0.000000 11 O 4.153050 4.497827 2.609037 2.583454 4.487924 12 O 1.226909 2.608979 4.497846 4.487898 2.583485 13 C 3.800931 2.804578 2.804303 5.506708 5.506734 14 H 4.027448 2.461084 2.460556 5.951332 5.951483 15 H 4.779046 3.796594 3.796529 6.401741 6.401631 16 C 3.842172 3.443437 2.467806 4.485218 5.089387 17 H 4.700570 4.176546 2.544789 4.804407 5.838170 18 C 3.617511 3.958443 3.488919 3.973304 4.392459 19 H 4.231949 4.886449 4.150959 3.687314 4.501453 20 C 2.827934 2.467335 3.442744 5.089104 4.484911 21 H 3.038432 2.544267 4.175901 5.838013 4.804262 22 C 2.997466 3.488738 3.958180 4.392462 3.973039 23 H 3.179884 4.150566 4.886129 4.501418 3.686810 11 12 13 14 15 11 O 0.000000 12 O 5.371993 0.000000 13 C 4.498046 4.498225 0.000000 14 H 4.676173 4.676615 1.091665 0.000000 15 H 5.374980 5.374851 1.102809 1.770356 0.000000 16 C 3.301806 4.826896 1.510896 2.219230 2.135289 17 H 3.098073 5.759766 2.298837 2.714230 2.718078 18 C 3.615322 4.537225 2.339475 3.297985 2.787238 19 H 3.561354 5.193407 3.383695 4.313063 3.739800 20 C 4.826439 3.301509 1.510925 2.219262 2.135272 21 H 5.759395 3.097862 2.298809 2.714353 2.717763 22 C 4.537139 3.615056 2.339474 3.298007 2.787179 23 H 5.193309 3.560768 3.383694 4.313096 3.739717 16 17 18 19 20 16 C 0.000000 17 H 1.084073 0.000000 18 C 1.404708 2.208130 0.000000 19 H 2.214492 2.650648 1.084041 0.000000 20 C 2.307482 3.361808 2.280770 3.322975 0.000000 21 H 3.361812 4.388569 3.319053 4.324301 1.084078 22 C 2.280746 3.319076 1.399188 2.212933 1.404746 23 H 3.322952 4.324323 2.212930 2.660058 2.214525 21 22 23 21 H 0.000000 22 C 2.208092 0.000000 23 H 2.650606 1.084040 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.124538 -0.703937 -1.083790 2 6 0 -0.124119 0.703941 -1.083914 3 6 0 -1.094158 1.465647 -0.265253 4 6 0 -1.958200 0.673018 0.651445 5 6 0 -1.958701 -0.671457 0.651540 6 6 0 -1.095335 -1.464815 -0.265133 7 1 0 0.257049 -1.249565 -1.941751 8 1 0 0.258211 1.249249 -1.941740 9 1 0 -2.612154 1.254512 1.296962 10 1 0 -2.613070 -1.252385 1.297147 11 8 0 -1.200679 2.686464 -0.325224 12 8 0 -1.202861 -2.685529 -0.325136 13 6 0 2.394067 -0.000849 -0.622842 14 1 0 2.365428 -0.000620 -1.714131 15 1 0 3.453880 -0.001552 -0.317910 16 6 0 1.697994 1.153151 0.060222 17 1 0 1.855389 2.193650 -0.200167 18 6 0 1.321940 0.699010 1.335190 19 1 0 0.975289 1.329506 2.146024 20 6 0 1.696660 -1.154331 0.059797 21 1 0 1.853371 -2.194919 -0.200671 22 6 0 1.321224 -0.700178 1.334985 23 1 0 0.973924 -1.330552 2.145635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0476404 1.0072241 0.6684680 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.2204849472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.000078 -0.022241 -0.001025 Ang= -2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.528726149 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0093 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 0.000224578 -0.000994750 -0.000479396 2 6 0.000237911 0.001006813 -0.000481167 3 6 -0.000651166 -0.000856070 -0.000679757 4 6 0.000311452 0.000612734 0.000416730 5 6 0.000305083 -0.000613568 0.000416654 6 6 -0.000642137 0.000857652 -0.000681635 7 1 -0.000428268 0.000165412 -0.000353572 8 1 -0.000435775 -0.000162544 -0.000356174 9 1 0.000002746 -0.000129748 0.000070341 10 1 0.000001802 0.000129996 0.000068280 11 8 -0.000616443 0.000864861 -0.000637810 12 8 -0.000618789 -0.000861602 -0.000635971 13 6 0.000541091 -0.000001466 -0.000685868 14 1 -0.000265062 -0.000000228 0.000022223 15 1 -0.000234811 0.000001111 0.000575630 16 6 -0.001326127 -0.000141706 -0.000515601 17 1 0.000680895 0.000319023 0.000770602 18 6 0.002351666 -0.000230215 0.001549487 19 1 -0.000580350 0.000086371 -0.000100273 20 6 -0.001309834 0.000134471 -0.000505780 21 1 0.000676047 -0.000322555 0.000768674 22 6 0.002353777 0.000219914 0.001554067 23 1 -0.000578286 -0.000083905 -0.000099683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353777 RMS 0.000713620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852042 RMS 0.000443654 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02697 0.00324 0.00540 0.00688 0.00832 Eigenvalues --- 0.01183 0.01227 0.01447 0.01537 0.01854 Eigenvalues --- 0.02000 0.02173 0.02216 0.02771 0.03100 Eigenvalues --- 0.03351 0.03521 0.03711 0.03979 0.04182 Eigenvalues --- 0.04463 0.04584 0.05159 0.05309 0.05536 Eigenvalues --- 0.06309 0.07490 0.07641 0.09414 0.09701 Eigenvalues --- 0.10235 0.10513 0.10935 0.11863 0.13851 Eigenvalues --- 0.15763 0.15934 0.17574 0.20362 0.21262 Eigenvalues --- 0.22516 0.24184 0.24797 0.28130 0.29750 Eigenvalues --- 0.30818 0.31310 0.31426 0.33375 0.33439 Eigenvalues --- 0.34364 0.34477 0.35022 0.35102 0.38292 Eigenvalues --- 0.38369 0.38415 0.38589 0.40317 0.41668 Eigenvalues --- 0.59126 0.87911 0.88030 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D60 1 0.55154 0.55123 0.15674 -0.15666 -0.15135 D69 D13 D28 D57 D66 1 0.15133 -0.12594 0.12583 -0.11400 0.11399 RFO step: Lambda0=4.975974246D-06 Lambda=-7.23186680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02398800 RMS(Int)= 0.00039813 Iteration 2 RMS(Cart)= 0.00050295 RMS(Int)= 0.00013093 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66051 0.00089 0.00000 0.00275 0.00262 2.66313 R2 2.79755 0.00028 0.00000 -0.00031 -0.00038 2.79717 R3 2.05226 0.00002 0.00000 0.00051 0.00051 2.05277 R4 4.15199 0.00185 0.00000 0.01672 0.01672 4.16870 R5 2.79742 0.00028 0.00000 -0.00019 -0.00026 2.79716 R6 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R7 4.15350 0.00185 0.00000 0.01554 0.01554 4.16904 R8 2.81256 0.00003 0.00000 0.00029 0.00036 2.81292 R9 2.31855 0.00095 0.00000 0.00124 0.00124 2.31978 R10 2.54069 0.00037 0.00000 0.00116 0.00129 2.54198 R11 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R12 2.81253 0.00003 0.00000 0.00033 0.00040 2.81293 R13 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R14 2.31852 0.00094 0.00000 0.00126 0.00126 2.31978 R15 2.06295 -0.00003 0.00000 -0.00041 -0.00041 2.06254 R16 2.08401 -0.00004 0.00000 -0.00013 -0.00013 2.08388 R17 2.85518 0.00007 0.00000 0.00274 0.00282 2.85800 R18 2.85523 0.00007 0.00000 0.00269 0.00277 2.85800 R19 2.04860 0.00023 0.00000 0.00112 0.00112 2.04972 R20 2.65451 0.00081 0.00000 0.00115 0.00111 2.65563 R21 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R22 2.64408 0.00006 0.00000 0.00110 0.00099 2.64507 R23 2.04861 0.00023 0.00000 0.00111 0.00111 2.04972 R24 2.65458 0.00081 0.00000 0.00108 0.00104 2.65562 R25 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 A1 2.11089 -0.00017 0.00000 -0.00255 -0.00290 2.10799 A2 2.09698 0.00003 0.00000 -0.00383 -0.00379 2.09320 A3 1.77705 -0.00014 0.00000 -0.00083 -0.00082 1.77623 A4 1.99223 -0.00011 0.00000 -0.00173 -0.00166 1.99057 A5 1.72174 0.00058 0.00000 0.01054 0.01070 1.73244 A6 1.58775 0.00016 0.00000 0.00964 0.00960 1.59735 A7 2.11100 -0.00017 0.00000 -0.00264 -0.00299 2.10801 A8 2.09705 0.00003 0.00000 -0.00388 -0.00385 2.09320 A9 1.77683 -0.00015 0.00000 -0.00067 -0.00066 1.77617 A10 1.99233 -0.00011 0.00000 -0.00181 -0.00175 1.99058 A11 1.72157 0.00058 0.00000 0.01069 0.01084 1.73241 A12 1.58750 0.00016 0.00000 0.00991 0.00987 1.59737 A13 2.03422 0.00012 0.00000 -0.00036 -0.00095 2.03326 A14 2.14343 -0.00003 0.00000 -0.00072 -0.00043 2.14301 A15 2.10553 -0.00009 0.00000 0.00108 0.00137 2.10690 A16 2.13272 -0.00001 0.00000 -0.00242 -0.00285 2.12987 A17 2.01525 0.00014 0.00000 0.00249 0.00264 2.01789 A18 2.13469 -0.00015 0.00000 -0.00059 -0.00044 2.13424 A19 2.13270 -0.00001 0.00000 -0.00240 -0.00283 2.12986 A20 2.13470 -0.00015 0.00000 -0.00061 -0.00046 2.13424 A21 2.01526 0.00014 0.00000 0.00249 0.00264 2.01790 A22 2.03424 0.00012 0.00000 -0.00038 -0.00097 2.03327 A23 2.14337 -0.00003 0.00000 -0.00066 -0.00037 2.14300 A24 2.10557 -0.00009 0.00000 0.00104 0.00133 2.10690 A25 1.87719 0.00030 0.00000 0.00492 0.00491 1.88210 A26 2.02605 0.00001 0.00000 0.00101 0.00105 2.02710 A27 2.02606 0.00001 0.00000 0.00100 0.00104 2.02710 A28 1.89465 -0.00028 0.00000 -0.00381 -0.00381 1.89084 A29 1.89459 -0.00028 0.00000 -0.00377 -0.00377 1.89082 A30 1.73776 0.00018 0.00000 -0.00050 -0.00057 1.73719 A31 1.56129 -0.00046 0.00000 -0.00566 -0.00570 1.55559 A32 1.76348 -0.00011 0.00000 0.01192 0.01197 1.77545 A33 1.75632 0.00143 0.00000 0.01773 0.01775 1.77407 A34 2.16230 0.00021 0.00000 -0.00152 -0.00153 2.16076 A35 1.86162 -0.00024 0.00000 -0.00276 -0.00277 1.85884 A36 2.17388 -0.00032 0.00000 -0.00672 -0.00704 2.16684 A37 2.18519 -0.00003 0.00000 -0.00031 -0.00034 2.18484 A38 1.90001 -0.00003 0.00000 0.00028 0.00030 1.90031 A39 2.19144 0.00002 0.00000 -0.00114 -0.00118 2.19026 A40 1.56174 -0.00047 0.00000 -0.00603 -0.00606 1.55568 A41 1.76352 -0.00010 0.00000 0.01183 0.01187 1.77540 A42 1.75654 0.00142 0.00000 0.01755 0.01756 1.77410 A43 2.16220 0.00021 0.00000 -0.00145 -0.00146 2.16074 A44 1.86156 -0.00024 0.00000 -0.00270 -0.00271 1.85885 A45 2.17374 -0.00032 0.00000 -0.00660 -0.00691 2.16683 A46 1.90001 -0.00003 0.00000 0.00028 0.00031 1.90031 A47 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A48 2.18519 -0.00003 0.00000 -0.00031 -0.00034 2.18485 D1 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 D2 -2.69058 0.00066 0.00000 0.02174 0.02175 -2.66883 D3 1.88019 0.00055 0.00000 0.01148 0.01153 1.89172 D4 2.69032 -0.00066 0.00000 -0.02144 -0.02145 2.66886 D5 -0.00051 0.00000 0.00000 0.00048 0.00048 -0.00003 D6 -1.71291 -0.00011 0.00000 -0.00978 -0.00975 -1.72266 D7 -1.88004 -0.00055 0.00000 -0.01158 -0.01163 -1.89167 D8 1.71232 0.00011 0.00000 0.01034 0.01030 1.72262 D9 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D10 -0.10837 -0.00050 0.00000 -0.05463 -0.05460 -0.16297 D11 3.02980 -0.00052 0.00000 -0.05695 -0.05696 2.97284 D12 -2.82369 0.00008 0.00000 -0.03405 -0.03400 -2.85768 D13 0.31449 0.00006 0.00000 -0.03638 -0.03635 0.27813 D14 1.80161 -0.00034 0.00000 -0.04933 -0.04932 1.75229 D15 -1.34340 -0.00036 0.00000 -0.05166 -0.05168 -1.39508 D16 -0.67888 -0.00009 0.00000 -0.00241 -0.00243 -0.68130 D17 -2.85168 -0.00018 0.00000 -0.00099 -0.00097 -2.85265 D18 1.18615 -0.00036 0.00000 -0.00549 -0.00559 1.18056 D19 -2.84794 -0.00007 0.00000 -0.00316 -0.00289 -2.85083 D20 1.26244 -0.00016 0.00000 -0.00174 -0.00143 1.26101 D21 -0.98291 -0.00034 0.00000 -0.00624 -0.00606 -0.98897 D22 1.43495 -0.00004 0.00000 -0.00403 -0.00399 1.43096 D23 -0.73785 -0.00013 0.00000 -0.00261 -0.00254 -0.74038 D24 -2.98320 -0.00030 0.00000 -0.00711 -0.00716 -2.99036 D25 0.10798 0.00050 0.00000 0.05493 0.05491 0.16289 D26 -3.03015 0.00052 0.00000 0.05722 0.05722 -2.97293 D27 2.82399 -0.00008 0.00000 0.03375 0.03369 2.85768 D28 -0.31414 -0.00007 0.00000 0.03604 0.03601 -0.27813 D29 -1.80166 0.00035 0.00000 0.04937 0.04937 -1.75229 D30 1.34340 0.00036 0.00000 0.05166 0.05168 1.39508 D31 0.67907 0.00009 0.00000 0.00224 0.00225 0.68133 D32 2.85187 0.00018 0.00000 0.00084 0.00081 2.85268 D33 -1.18592 0.00036 0.00000 0.00531 0.00541 -1.18051 D34 2.84812 0.00007 0.00000 0.00299 0.00272 2.85085 D35 -1.26227 0.00016 0.00000 0.00159 0.00128 -1.26099 D36 0.98313 0.00034 0.00000 0.00607 0.00588 0.98901 D37 -1.43473 0.00003 0.00000 0.00383 0.00380 -1.43093 D38 0.73806 0.00013 0.00000 0.00243 0.00235 0.74042 D39 2.98346 0.00030 0.00000 0.00690 0.00695 2.99041 D40 -0.10951 -0.00052 0.00000 -0.05565 -0.05562 -0.16513 D41 3.06609 -0.00021 0.00000 -0.03859 -0.03856 3.02753 D42 3.02870 -0.00054 0.00000 -0.05789 -0.05789 2.97081 D43 -0.07889 -0.00023 0.00000 -0.04083 -0.04083 -0.11971 D44 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D45 -3.10528 0.00033 0.00000 0.01819 0.01817 -3.08711 D46 3.10517 -0.00032 0.00000 -0.01806 -0.01804 3.08713 D47 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D48 0.10976 0.00052 0.00000 0.05541 0.05539 0.16515 D49 -3.02849 0.00054 0.00000 0.05769 0.05769 -2.97080 D50 -3.06591 0.00021 0.00000 0.03843 0.03840 -3.02751 D51 0.07902 0.00023 0.00000 0.04071 0.04071 0.11973 D52 0.92865 -0.00063 0.00000 -0.00720 -0.00720 0.92144 D53 -0.86838 -0.00021 0.00000 -0.01756 -0.01759 -0.88597 D54 2.69031 0.00071 0.00000 0.00948 0.00949 2.69979 D55 3.04462 -0.00046 0.00000 -0.00302 -0.00301 3.04161 D56 1.24759 -0.00004 0.00000 -0.01337 -0.01340 1.23419 D57 -1.47691 0.00088 0.00000 0.01366 0.01368 -1.46323 D58 -1.25961 -0.00078 0.00000 -0.00865 -0.00866 -1.26828 D59 -3.05664 -0.00036 0.00000 -0.01901 -0.01905 -3.07569 D60 0.50205 0.00056 0.00000 0.00803 0.00802 0.51007 D61 -0.92834 0.00063 0.00000 0.00696 0.00696 -0.92138 D62 0.86904 0.00021 0.00000 0.01696 0.01699 0.88603 D63 -2.69036 -0.00071 0.00000 -0.00942 -0.00943 -2.69979 D64 -3.04427 0.00045 0.00000 0.00275 0.00274 -3.04153 D65 -1.24689 0.00004 0.00000 0.01275 0.01278 -1.23412 D66 1.47689 -0.00088 0.00000 -0.01362 -0.01364 1.46325 D67 1.25992 0.00077 0.00000 0.00842 0.00843 1.26835 D68 3.05729 0.00036 0.00000 0.01842 0.01846 3.07575 D69 -0.50211 -0.00056 0.00000 -0.00796 -0.00796 -0.51007 D70 -1.74196 -0.00011 0.00000 0.00407 0.00404 -1.73792 D71 1.28241 -0.00041 0.00000 -0.00641 -0.00652 1.27589 D72 2.92434 -0.00001 0.00000 0.00519 0.00525 2.92958 D73 -0.33448 -0.00031 0.00000 -0.00530 -0.00531 -0.33979 D74 0.20335 0.00076 0.00000 0.03087 0.03077 0.23411 D75 -3.05547 0.00045 0.00000 0.02038 0.02021 -3.03526 D76 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D77 -3.02384 0.00031 0.00000 0.01047 0.01053 -3.01331 D78 3.02372 -0.00031 0.00000 -0.01033 -0.01039 3.01333 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D80 -1.28275 0.00042 0.00000 0.00663 0.00673 -1.27602 D81 1.74148 0.00011 0.00000 -0.00372 -0.00369 1.73779 D82 0.33467 0.00031 0.00000 0.00509 0.00510 0.33978 D83 -2.92428 0.00001 0.00000 -0.00526 -0.00532 -2.92960 D84 3.05495 -0.00045 0.00000 -0.01993 -0.01977 3.03518 D85 -0.20400 -0.00076 0.00000 -0.03029 -0.03019 -0.23419 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131341 0.001800 NO RMS Displacement 0.024015 0.001200 NO Predicted change in Energy=-3.798530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082689 -0.704503 -1.109237 2 6 0 -0.079265 0.704761 -1.109378 3 6 0 -1.102183 1.464798 -0.356414 4 6 0 -1.978033 0.677497 0.553959 5 6 0 -1.981336 -0.667658 0.554068 6 6 0 -1.109349 -1.459388 -0.356175 7 1 0 0.337579 -1.247621 -1.950902 8 1 0 0.343659 1.245667 -1.951137 9 1 0 -2.648412 1.259972 1.181426 10 1 0 -2.654570 -1.246732 1.181625 11 8 0 -1.242476 2.679375 -0.466263 12 8 0 -1.255606 -2.673275 -0.465845 13 6 0 2.409138 -0.005913 -0.512909 14 1 0 2.431298 -0.006012 -1.604131 15 1 0 3.451800 -0.008510 -0.153899 16 6 0 1.684392 1.150513 0.138810 17 1 0 1.868486 2.191617 -0.103490 18 6 0 1.261450 0.696881 1.399840 19 1 0 0.878114 1.327513 2.194463 20 6 0 1.678631 -1.158658 0.138905 21 1 0 1.857586 -2.200685 -0.103288 22 6 0 1.257951 -0.702824 1.399895 23 1 0 0.871460 -1.331472 2.194562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409268 0.000000 3 C 2.512365 1.480194 0.000000 4 C 2.875496 2.524431 1.488534 0.000000 5 C 2.524441 2.875493 2.479770 1.345160 0.000000 6 C 1.480198 2.512356 2.924195 2.479765 1.488536 7 H 1.086278 2.166498 3.460133 3.916946 3.462455 8 H 2.166501 1.086279 2.163705 3.462452 3.916946 9 H 3.960964 3.486626 2.190372 1.087382 2.134087 10 H 3.486637 3.960962 3.482509 2.134087 1.087382 11 O 3.634439 2.380285 1.227577 2.364193 3.576258 12 O 2.380285 3.634425 4.142362 3.576252 2.364192 13 C 2.655717 2.655744 3.810099 4.566456 4.566465 14 H 2.655737 2.655730 4.025614 4.956484 4.956505 15 H 3.726887 3.726944 4.790659 5.518582 5.518574 16 C 2.849785 2.206162 2.847634 3.716106 4.112875 17 H 3.634022 2.648827 3.068731 4.185750 4.840347 18 C 3.172705 2.844952 3.043171 3.348154 3.618419 19 H 3.995831 3.495677 3.232244 3.357282 3.853318 20 C 2.205983 2.849691 3.854970 4.112776 3.716019 21 H 2.648615 3.633899 4.718058 4.840235 4.185643 22 C 2.844831 3.172679 3.654236 3.618354 3.348080 23 H 3.495509 3.995766 4.268709 3.853199 3.357129 6 7 8 9 10 6 C 0.000000 7 H 2.163700 0.000000 8 H 3.460124 2.493295 0.000000 9 H 3.482507 5.001564 4.331933 0.000000 10 H 2.190379 4.331938 5.001563 2.506712 0.000000 11 O 4.142367 4.485757 2.603112 2.589641 4.485963 12 O 1.227575 2.603099 4.485738 4.485961 2.589650 13 C 3.810106 2.810875 2.810898 5.481975 5.481990 14 H 4.025653 2.458760 2.458729 5.930051 5.930083 15 H 4.790621 3.803024 3.803099 6.372184 6.372172 16 C 3.855072 3.454250 2.484853 4.457827 5.065653 17 H 4.718177 4.193443 2.575600 4.787624 5.825101 18 C 3.654282 3.982725 3.517464 3.956236 4.377267 19 H 4.268792 4.909943 4.180710 3.669767 4.486918 20 C 2.847522 2.484678 3.454157 5.065563 4.457764 21 H 3.068579 2.575350 4.193311 5.825002 4.787544 22 C 3.043071 3.517347 3.982708 4.377210 3.956172 23 H 3.232063 4.180542 4.909892 4.486817 3.669620 11 12 13 14 15 11 O 0.000000 12 O 5.352666 0.000000 13 C 4.532905 4.532922 0.000000 14 H 4.690700 4.690763 1.091447 0.000000 15 H 5.418351 5.418299 1.102742 1.773303 0.000000 16 C 3.357095 4.861126 1.512387 2.221095 2.133716 17 H 3.169795 5.792964 2.299797 2.719973 2.711085 18 C 3.698955 4.601555 2.338743 3.299462 2.776565 19 H 3.661133 5.257025 3.384070 4.315089 3.731437 20 C 4.861028 3.357013 1.512390 2.221097 2.133706 21 H 5.792850 3.169661 2.299788 2.719976 2.711035 22 C 4.601516 3.698869 2.338747 3.299465 2.776567 23 H 5.256959 3.660958 3.384075 4.315091 3.731441 16 17 18 19 20 16 C 0.000000 17 H 1.084665 0.000000 18 C 1.405297 2.205160 0.000000 19 H 2.215203 2.647282 1.084467 0.000000 20 C 2.309178 3.364393 2.281891 3.323732 0.000000 21 H 3.364392 4.392315 3.318231 4.322870 1.084667 22 C 2.281895 3.318239 1.399710 2.213117 1.405295 23 H 3.323737 4.322877 2.213118 2.658994 2.215202 21 22 23 21 H 0.000000 22 C 2.205154 0.000000 23 H 2.647280 1.084467 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138905 -0.704634 -1.079238 2 6 0 -0.138837 0.704634 -1.079273 3 6 0 -1.109653 1.462175 -0.257920 4 6 0 -1.919312 0.672720 0.710041 5 6 0 -1.919413 -0.672439 0.710051 6 6 0 -1.109858 -1.462020 -0.257897 7 1 0 0.224092 -1.246684 -1.947809 8 1 0 0.224236 1.246611 -1.947858 9 1 0 -2.546579 1.253549 1.382034 10 1 0 -2.546771 -1.253163 1.382050 11 8 0 -1.260009 2.676423 -0.357622 12 8 0 -1.260398 -2.676243 -0.357598 13 6 0 2.386214 -0.000162 -0.654584 14 1 0 2.333680 -0.000122 -1.744766 15 1 0 3.450994 -0.000306 -0.367735 16 6 0 1.705006 1.154484 0.045462 17 1 0 1.869628 2.196042 -0.208612 18 6 0 1.370388 0.699748 1.332360 19 1 0 1.040811 1.329403 2.151494 20 6 0 1.704737 -1.154694 0.045393 21 1 0 1.869174 -2.196273 -0.208724 22 6 0 1.370217 -0.699962 1.332316 23 1 0 1.040479 -1.329591 2.151407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444415 0.9915941 0.6659531 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3969206092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000003 -0.008191 -0.000164 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.529136413 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 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 -0.000057681 -0.000215349 -0.000227383 2 6 -0.000057952 0.000219791 -0.000227400 3 6 -0.000079576 0.000220345 0.000040747 4 6 0.000019152 -0.000086636 0.000020264 5 6 0.000021817 0.000087336 0.000018848 6 6 -0.000086263 -0.000220927 0.000043445 7 1 -0.000014962 0.000057279 0.000057648 8 1 -0.000013175 -0.000056470 0.000060041 9 1 0.000020912 -0.000051175 0.000032014 10 1 0.000021556 0.000050478 0.000031881 11 8 -0.000122872 -0.000408745 -0.000104199 12 8 -0.000119260 0.000408293 -0.000104361 13 6 -0.000076036 0.000000812 0.000060294 14 1 -0.000043390 -0.000000232 0.000049513 15 1 -0.000097250 0.000000822 0.000036268 16 6 0.000121461 -0.000122947 0.000055700 17 1 0.000087724 -0.000028515 0.000045512 18 6 0.000180230 -0.000103210 0.000062939 19 1 -0.000051071 -0.000017104 -0.000059477 20 6 0.000122414 0.000114939 0.000049455 21 1 0.000088506 0.000028327 0.000047304 22 6 0.000185378 0.000105314 0.000070185 23 1 -0.000049664 0.000017573 -0.000059240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408745 RMS 0.000118122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381003 RMS 0.000075739 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02709 0.00324 0.00540 0.00648 0.00832 Eigenvalues --- 0.01181 0.01227 0.01447 0.01527 0.01854 Eigenvalues --- 0.01999 0.02173 0.02216 0.02750 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03978 0.04175 Eigenvalues --- 0.04459 0.04587 0.05155 0.05308 0.05533 Eigenvalues --- 0.06308 0.07485 0.07633 0.09406 0.09690 Eigenvalues --- 0.10228 0.10499 0.10926 0.11857 0.13836 Eigenvalues --- 0.15730 0.15925 0.17545 0.20359 0.21248 Eigenvalues --- 0.22510 0.24145 0.24792 0.28126 0.29748 Eigenvalues --- 0.30816 0.31285 0.31405 0.33371 0.33439 Eigenvalues --- 0.34363 0.34476 0.35022 0.35101 0.38293 Eigenvalues --- 0.38369 0.38415 0.38589 0.40304 0.41661 Eigenvalues --- 0.59111 0.87876 0.88024 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D60 1 0.55348 0.55304 0.15427 -0.15418 -0.15089 D69 D13 D28 D12 D27 1 0.15088 -0.13014 0.13001 -0.11624 0.11610 RFO step: Lambda0=1.930169021D-06 Lambda=-2.20296614D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499732 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 0.00003 0.00000 0.00136 0.00136 2.66449 R2 2.79717 0.00006 0.00000 0.00024 0.00024 2.79741 R3 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R4 4.16870 0.00028 0.00000 -0.00229 -0.00229 4.16642 R5 2.79716 0.00005 0.00000 0.00023 0.00023 2.79739 R6 2.05277 -0.00008 0.00000 -0.00020 -0.00020 2.05257 R7 4.16904 0.00028 0.00000 -0.00240 -0.00240 4.16665 R8 2.81292 -0.00004 0.00000 -0.00014 -0.00013 2.81279 R9 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R10 2.54198 -0.00023 0.00000 -0.00035 -0.00034 2.54164 R11 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R12 2.81293 -0.00004 0.00000 -0.00015 -0.00014 2.81278 R13 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R14 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31929 R15 2.06254 -0.00005 0.00000 -0.00016 -0.00016 2.06238 R16 2.08388 -0.00008 0.00000 -0.00028 -0.00028 2.08360 R17 2.85800 -0.00015 0.00000 -0.00042 -0.00041 2.85759 R18 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R19 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R20 2.65563 -0.00004 0.00000 0.00072 0.00071 2.65634 R21 2.04935 -0.00003 0.00000 -0.00007 -0.00007 2.04928 R22 2.64507 -0.00015 0.00000 -0.00097 -0.00097 2.64410 R23 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R24 2.65562 -0.00004 0.00000 0.00073 0.00073 2.65636 R25 2.04935 -0.00004 0.00000 -0.00007 -0.00007 2.04928 A1 2.10799 -0.00008 0.00000 -0.00120 -0.00122 2.10677 A2 2.09320 0.00000 0.00000 -0.00075 -0.00074 2.09245 A3 1.77623 -0.00004 0.00000 -0.00013 -0.00013 1.77610 A4 1.99057 0.00005 0.00000 -0.00030 -0.00030 1.99027 A5 1.73244 0.00012 0.00000 0.00325 0.00326 1.73570 A6 1.59735 0.00000 0.00000 0.00203 0.00203 1.59938 A7 2.10801 -0.00008 0.00000 -0.00121 -0.00122 2.10678 A8 2.09320 0.00000 0.00000 -0.00074 -0.00073 2.09247 A9 1.77617 -0.00004 0.00000 -0.00013 -0.00013 1.77604 A10 1.99058 0.00005 0.00000 -0.00030 -0.00030 1.99028 A11 1.73241 0.00012 0.00000 0.00327 0.00328 1.73568 A12 1.59737 0.00000 0.00000 0.00199 0.00199 1.59936 A13 2.03326 0.00008 0.00000 0.00019 0.00017 2.03343 A14 2.14301 0.00000 0.00000 -0.00019 -0.00018 2.14283 A15 2.10690 -0.00008 0.00000 -0.00001 0.00000 2.10691 A16 2.12987 -0.00001 0.00000 -0.00078 -0.00080 2.12907 A17 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A18 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A19 2.12986 -0.00001 0.00000 -0.00077 -0.00079 2.12907 A20 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A21 2.01790 0.00005 0.00000 0.00070 0.00071 2.01861 A22 2.03327 0.00008 0.00000 0.00019 0.00016 2.03343 A23 2.14300 0.00000 0.00000 -0.00019 -0.00018 2.14282 A24 2.10690 -0.00008 0.00000 0.00000 0.00001 2.10691 A25 1.88210 0.00004 0.00000 0.00056 0.00056 1.88266 A26 2.02710 0.00000 0.00000 -0.00010 -0.00010 2.02700 A27 2.02710 0.00000 0.00000 -0.00011 -0.00011 2.02699 A28 1.89084 -0.00004 0.00000 -0.00022 -0.00022 1.89062 A29 1.89082 -0.00004 0.00000 -0.00020 -0.00020 1.89062 A30 1.73719 0.00004 0.00000 -0.00001 -0.00002 1.73717 A31 1.55559 -0.00001 0.00000 -0.00005 -0.00005 1.55554 A32 1.77545 -0.00001 0.00000 0.00222 0.00222 1.77767 A33 1.77407 0.00008 0.00000 0.00207 0.00207 1.77614 A34 2.16076 0.00001 0.00000 -0.00099 -0.00099 2.15977 A35 1.85884 -0.00002 0.00000 -0.00057 -0.00057 1.85827 A36 2.16684 -0.00002 0.00000 -0.00054 -0.00055 2.16629 A37 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A38 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A39 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A40 1.55568 -0.00001 0.00000 -0.00008 -0.00008 1.55560 A41 1.77540 -0.00001 0.00000 0.00228 0.00228 1.77768 A42 1.77410 0.00008 0.00000 0.00207 0.00207 1.77617 A43 2.16074 0.00002 0.00000 -0.00098 -0.00098 2.15976 A44 1.85885 -0.00003 0.00000 -0.00058 -0.00059 1.85826 A45 2.16683 -0.00002 0.00000 -0.00055 -0.00056 2.16627 A46 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A47 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A48 2.18485 -0.00002 0.00000 -0.00015 -0.00016 2.18469 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 -2.66883 0.00006 0.00000 0.00551 0.00551 -2.66332 D3 1.89172 0.00009 0.00000 0.00343 0.00343 1.89515 D4 2.66886 -0.00006 0.00000 -0.00557 -0.00557 2.66329 D5 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D6 -1.72266 0.00003 0.00000 -0.00212 -0.00212 -1.72478 D7 -1.89167 -0.00009 0.00000 -0.00345 -0.00345 -1.89513 D8 1.72262 -0.00003 0.00000 0.00208 0.00208 1.72470 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -0.16297 -0.00007 0.00000 -0.01204 -0.01204 -0.17501 D11 2.97284 -0.00010 0.00000 -0.01347 -0.01346 2.95938 D12 -2.85768 0.00000 0.00000 -0.00670 -0.00670 -2.86438 D13 0.27813 -0.00004 0.00000 -0.00813 -0.00812 0.27001 D14 1.75229 -0.00006 0.00000 -0.01042 -0.01042 1.74187 D15 -1.39508 -0.00010 0.00000 -0.01184 -0.01185 -1.40693 D16 -0.68130 0.00001 0.00000 -0.00006 -0.00006 -0.68136 D17 -2.85265 -0.00001 0.00000 0.00069 0.00069 -2.85196 D18 1.18056 -0.00002 0.00000 -0.00058 -0.00058 1.17998 D19 -2.85083 0.00006 0.00000 0.00010 0.00011 -2.85072 D20 1.26101 0.00005 0.00000 0.00085 0.00086 1.26187 D21 -0.98897 0.00004 0.00000 -0.00042 -0.00041 -0.98938 D22 1.43096 0.00000 0.00000 -0.00032 -0.00032 1.43064 D23 -0.74038 -0.00001 0.00000 0.00043 0.00043 -0.73996 D24 -2.99036 -0.00002 0.00000 -0.00084 -0.00084 -2.99120 D25 0.16289 0.00007 0.00000 0.01207 0.01206 0.17495 D26 -2.97293 0.00010 0.00000 0.01350 0.01350 -2.95943 D27 2.85768 0.00000 0.00000 0.00675 0.00675 2.86443 D28 -0.27813 0.00004 0.00000 0.00818 0.00818 -0.26996 D29 -1.75229 0.00006 0.00000 0.01043 0.01043 -1.74186 D30 1.39508 0.00010 0.00000 0.01186 0.01186 1.40695 D31 0.68133 -0.00001 0.00000 0.00006 0.00006 0.68139 D32 2.85268 0.00000 0.00000 -0.00070 -0.00070 2.85198 D33 -1.18051 0.00002 0.00000 0.00056 0.00056 -1.17995 D34 2.85085 -0.00006 0.00000 -0.00010 -0.00011 2.85074 D35 -1.26099 -0.00005 0.00000 -0.00085 -0.00087 -1.26185 D36 0.98901 -0.00004 0.00000 0.00040 0.00039 0.98940 D37 -1.43093 0.00000 0.00000 0.00032 0.00032 -1.43061 D38 0.74042 0.00001 0.00000 -0.00044 -0.00044 0.73998 D39 2.99041 0.00002 0.00000 0.00082 0.00082 2.99123 D40 -0.16513 -0.00008 0.00000 -0.01226 -0.01226 -0.17739 D41 3.02753 -0.00004 0.00000 -0.00907 -0.00907 3.01846 D42 2.97081 -0.00011 0.00000 -0.01366 -0.01366 2.95715 D43 -0.11971 -0.00007 0.00000 -0.01047 -0.01047 -0.13019 D44 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 -3.08711 0.00004 0.00000 0.00337 0.00337 -3.08375 D46 3.08713 -0.00004 0.00000 -0.00338 -0.00338 3.08374 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.16515 0.00008 0.00000 0.01226 0.01226 0.17741 D49 -2.97080 0.00011 0.00000 0.01366 0.01366 -2.95714 D50 -3.02751 0.00004 0.00000 0.00907 0.00907 -3.01844 D51 0.11973 0.00007 0.00000 0.01047 0.01047 0.13020 D52 0.92144 -0.00004 0.00000 -0.00050 -0.00051 0.92094 D53 -0.88597 -0.00002 0.00000 -0.00302 -0.00302 -0.88899 D54 2.69979 0.00004 0.00000 0.00161 0.00161 2.70141 D55 3.04161 -0.00002 0.00000 -0.00001 -0.00001 3.04160 D56 1.23419 0.00000 0.00000 -0.00252 -0.00252 1.23167 D57 -1.46323 0.00006 0.00000 0.00211 0.00211 -1.46112 D58 -1.26828 -0.00006 0.00000 -0.00031 -0.00031 -1.26858 D59 -3.07569 -0.00004 0.00000 -0.00282 -0.00282 -3.07851 D60 0.51007 0.00002 0.00000 0.00181 0.00181 0.51188 D61 -0.92138 0.00004 0.00000 0.00047 0.00047 -0.92090 D62 0.88603 0.00002 0.00000 0.00304 0.00304 0.88907 D63 -2.69979 -0.00004 0.00000 -0.00163 -0.00163 -2.70142 D64 -3.04153 0.00002 0.00000 -0.00003 -0.00003 -3.04156 D65 -1.23412 0.00000 0.00000 0.00253 0.00253 -1.23158 D66 1.46325 -0.00006 0.00000 -0.00214 -0.00214 1.46111 D67 1.26835 0.00006 0.00000 0.00028 0.00028 1.26862 D68 3.07575 0.00005 0.00000 0.00284 0.00284 3.07860 D69 -0.51007 -0.00002 0.00000 -0.00183 -0.00183 -0.51190 D70 -1.73792 0.00002 0.00000 0.00059 0.00059 -1.73733 D71 1.27589 0.00001 0.00000 -0.00067 -0.00067 1.27522 D72 2.92958 0.00001 0.00000 0.00013 0.00014 2.92972 D73 -0.33979 0.00000 0.00000 -0.00112 -0.00112 -0.34092 D74 0.23411 0.00006 0.00000 0.00493 0.00493 0.23905 D75 -3.03526 0.00005 0.00000 0.00368 0.00367 -3.03159 D76 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D77 -3.01331 0.00002 0.00000 0.00127 0.00127 -3.01204 D78 3.01333 -0.00002 0.00000 -0.00131 -0.00131 3.01201 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -1.27602 -0.00001 0.00000 0.00076 0.00076 -1.27526 D81 1.73779 -0.00002 0.00000 -0.00052 -0.00052 1.73727 D82 0.33978 0.00000 0.00000 0.00117 0.00117 0.34095 D83 -2.92960 -0.00001 0.00000 -0.00011 -0.00011 -2.92970 D84 3.03518 -0.00005 0.00000 -0.00365 -0.00365 3.03153 D85 -0.23419 -0.00006 0.00000 -0.00493 -0.00493 -0.23912 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.027213 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-1.007966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081287 -0.704855 -1.109426 2 6 0 -0.077850 0.705127 -1.109554 3 6 0 -1.104966 1.463678 -0.360580 4 6 0 -1.973748 0.677404 0.557306 5 6 0 -1.977046 -0.667571 0.557416 6 6 0 -1.112134 -1.458240 -0.360344 7 1 0 0.338204 -1.247216 -1.951835 8 1 0 0.344334 1.245296 -1.952023 9 1 0 -2.641128 1.259783 1.187987 10 1 0 -2.647275 -1.246568 1.188190 11 8 0 -1.254845 2.675879 -0.480661 12 8 0 -1.267958 -2.669707 -0.480245 13 6 0 2.408711 -0.005922 -0.511305 14 1 0 2.431470 -0.006029 -1.602431 15 1 0 3.450832 -0.008492 -0.151183 16 6 0 1.683554 1.150324 0.139770 17 1 0 1.870345 2.191250 -0.101306 18 6 0 1.261986 0.696615 1.401654 19 1 0 0.878564 1.327253 2.196183 20 6 0 1.677825 -1.158499 0.139877 21 1 0 1.859508 -2.200362 -0.101059 22 6 0 1.258529 -0.702577 1.401729 23 1 0 0.871998 -1.331229 2.196327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409986 0.000000 3 C 2.512215 1.480313 0.000000 4 C 2.875768 2.524602 1.488464 0.000000 5 C 2.524610 2.875767 2.479005 1.344979 0.000000 6 C 1.480324 2.512214 2.921927 2.478999 1.488461 7 H 1.086177 2.166606 3.458869 3.917278 3.463049 8 H 2.166613 1.086175 2.163528 3.463053 3.917289 9 H 3.961148 3.486650 2.190759 1.087345 2.133850 10 H 3.486659 3.961147 3.481787 2.133851 1.087345 11 O 3.633448 2.380060 1.227320 2.363916 3.574610 12 O 2.380063 3.633441 4.138328 3.574606 2.363916 13 C 2.654496 2.654521 3.811610 4.562325 4.562326 14 H 2.654310 2.654310 4.025992 4.953533 4.953544 15 H 3.725455 3.725497 4.792330 5.513481 5.513471 16 C 2.849008 2.204894 2.850331 3.711313 4.108426 17 H 3.634914 2.649640 3.073932 4.183605 4.838305 18 C 3.173960 2.846296 3.048986 3.344139 3.614564 19 H 3.997228 3.497094 3.238833 3.353193 3.849596 20 C 2.204773 2.848961 3.856189 4.108378 3.711257 21 H 2.649534 3.634871 4.720238 4.838267 4.183561 22 C 2.846228 3.173970 3.658484 3.614556 3.344105 23 H 3.497013 3.997225 4.272898 3.849579 3.353136 6 7 8 9 10 6 C 0.000000 7 H 2.163528 0.000000 8 H 3.458880 2.492520 0.000000 9 H 3.481781 5.001993 4.332765 0.000000 10 H 2.190758 4.332764 5.002005 2.506358 0.000000 11 O 4.138331 4.482502 2.601701 2.590655 4.484363 12 O 1.227318 2.601694 4.482507 4.484360 2.590660 13 C 3.811610 2.811216 2.811204 5.476356 5.476357 14 H 4.026019 2.458534 2.458489 5.926210 5.926226 15 H 4.792304 3.803319 3.803333 6.365051 6.365034 16 C 3.856241 3.454414 2.485584 4.451249 5.059680 17 H 4.720282 4.194635 2.578506 4.783648 5.821536 18 C 3.658481 3.984687 3.519984 3.949318 4.370795 19 H 4.272901 4.911815 4.183268 3.661863 4.480195 20 C 2.850252 2.485500 3.454342 5.059642 4.451202 21 H 3.073862 2.578415 4.194566 5.821509 4.783615 22 C 3.048930 3.519946 3.984673 4.370797 3.949282 23 H 3.238746 4.183209 4.911794 4.480195 3.661801 11 12 13 14 15 11 O 0.000000 12 O 5.345602 0.000000 13 C 4.540335 4.540332 0.000000 14 H 4.694669 4.694704 1.091363 0.000000 15 H 5.427504 5.427460 1.102592 1.773478 0.000000 16 C 3.368448 4.867082 1.512170 2.220765 2.133256 17 H 3.185214 5.798400 2.299022 2.719610 2.709113 18 C 3.714167 4.612405 2.338364 3.299383 2.774802 19 H 3.679092 5.267496 3.383667 4.314931 3.729733 20 C 4.867040 3.368372 1.512174 2.220768 2.133257 21 H 5.798364 3.185138 2.299021 2.719625 2.709081 22 C 4.612419 3.714103 2.338364 3.299386 2.774794 23 H 5.267508 3.678991 3.383666 4.314936 3.729721 16 17 18 19 20 16 C 0.000000 17 H 1.084682 0.000000 18 C 1.405675 2.205204 0.000000 19 H 2.215434 2.647371 1.084433 0.000000 20 C 2.308831 3.363935 2.281765 3.323579 0.000000 21 H 3.363935 4.391626 3.317778 4.322458 1.084683 22 C 2.281761 3.317781 1.399197 2.212633 1.405683 23 H 3.323575 4.322461 2.212633 2.658490 2.215440 21 22 23 21 H 0.000000 22 C 2.205200 0.000000 23 H 2.647366 1.084433 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.139172 -0.704989 -1.077291 2 6 0 -0.139194 0.704997 -1.077308 3 6 0 -1.111900 1.460969 -0.256530 4 6 0 -1.910816 0.672496 0.721001 5 6 0 -1.910816 -0.672482 0.721008 6 6 0 -1.111902 -1.460958 -0.256519 7 1 0 0.220253 -1.246255 -1.947707 8 1 0 0.220272 1.246265 -1.947704 9 1 0 -2.532750 1.253188 1.397991 10 1 0 -2.532750 -1.253170 1.398001 11 8 0 -1.272949 2.672808 -0.365266 12 8 0 -1.272954 -2.672794 -0.365263 13 6 0 2.385545 0.000001 -0.658795 14 1 0 2.330128 0.000034 -1.748751 15 1 0 3.450778 -0.000042 -0.374207 16 6 0 1.706043 1.154415 0.042818 17 1 0 1.872554 2.195815 -0.210749 18 6 0 1.377008 0.699576 1.331530 19 1 0 1.049915 1.329211 2.151630 20 6 0 1.705970 -1.154416 0.042751 21 1 0 1.872479 -2.195811 -0.210837 22 6 0 1.376980 -0.699621 1.331499 23 1 0 1.049864 -1.329279 2.151572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447607 0.9890555 0.6659042 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2730959966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001278 -0.000035 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.529147327 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 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 -0.000006966 -0.000049020 0.000022017 2 6 -0.000004226 0.000049010 0.000023576 3 6 0.000015168 0.000039746 -0.000003484 4 6 -0.000007347 -0.000020006 0.000015089 5 6 -0.000007428 0.000020165 0.000015177 6 6 0.000015544 -0.000039686 -0.000004277 7 1 0.000017997 -0.000003460 0.000003761 8 1 0.000017626 0.000003385 0.000003261 9 1 -0.000000615 -0.000004029 0.000007423 10 1 -0.000000628 0.000004067 0.000007378 11 8 -0.000017525 -0.000052039 -0.000001479 12 8 -0.000017104 0.000052127 -0.000001333 13 6 -0.000006231 -0.000000084 -0.000029361 14 1 -0.000002272 0.000000091 -0.000003684 15 1 0.000004046 -0.000000121 0.000006402 16 6 0.000029264 -0.000021372 0.000012193 17 1 0.000002094 -0.000003116 0.000006178 18 6 -0.000023937 0.000077455 -0.000044813 19 1 -0.000007903 -0.000000421 -0.000004277 20 6 0.000030836 0.000021183 0.000014999 21 1 0.000001937 0.000003094 0.000005780 22 6 -0.000024482 -0.000077394 -0.000046301 23 1 -0.000007848 0.000000427 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077455 RMS 0.000023906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049578 RMS 0.000014063 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02691 0.00324 0.00540 0.00594 0.00832 Eigenvalues --- 0.01179 0.01227 0.01446 0.01522 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02756 0.03100 Eigenvalues --- 0.03330 0.03521 0.03709 0.03977 0.04178 Eigenvalues --- 0.04458 0.04584 0.05153 0.05308 0.05532 Eigenvalues --- 0.06307 0.07484 0.07634 0.09404 0.09701 Eigenvalues --- 0.10229 0.10509 0.10924 0.11855 0.13836 Eigenvalues --- 0.15747 0.15923 0.17536 0.20358 0.21256 Eigenvalues --- 0.22507 0.24132 0.24791 0.28125 0.29741 Eigenvalues --- 0.30816 0.31298 0.31397 0.33370 0.33439 Eigenvalues --- 0.34363 0.34477 0.35022 0.35100 0.38292 Eigenvalues --- 0.38368 0.38415 0.38589 0.40296 0.41663 Eigenvalues --- 0.59107 0.87868 0.88022 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D60 1 0.55313 0.55273 0.15437 -0.15428 -0.15062 D69 D13 D28 D12 D27 1 0.15062 -0.13109 0.13095 -0.11729 0.11715 RFO step: Lambda0=1.374527140D-09 Lambda=-3.32123542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053167 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66449 0.00003 0.00000 0.00018 0.00018 2.66466 R2 2.79741 0.00001 0.00000 0.00000 0.00000 2.79741 R3 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R4 4.16642 -0.00003 0.00000 -0.00036 -0.00036 4.16606 R5 2.79739 0.00001 0.00000 0.00002 0.00002 2.79741 R6 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 R7 4.16665 -0.00003 0.00000 -0.00058 -0.00058 4.16607 R8 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R9 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R10 2.54164 -0.00002 0.00000 -0.00005 -0.00005 2.54159 R11 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R12 2.81278 0.00002 0.00000 0.00008 0.00008 2.81286 R13 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R14 2.31929 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R15 2.06238 0.00000 0.00000 0.00001 0.00001 2.06238 R16 2.08360 0.00001 0.00000 0.00002 0.00002 2.08362 R17 2.85759 0.00001 0.00000 0.00000 0.00000 2.85758 R18 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65634 -0.00004 0.00000 -0.00005 -0.00005 2.65629 R21 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R22 2.64410 0.00005 0.00000 0.00011 0.00011 2.64421 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65636 -0.00004 0.00000 -0.00007 -0.00007 2.65629 R25 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 A1 2.10677 -0.00001 0.00000 -0.00010 -0.00010 2.10666 A2 2.09245 0.00000 0.00000 -0.00003 -0.00003 2.09242 A3 1.77610 0.00000 0.00000 -0.00003 -0.00003 1.77606 A4 1.99027 0.00001 0.00000 0.00005 0.00005 1.99032 A5 1.73570 0.00001 0.00000 0.00033 0.00033 1.73603 A6 1.59938 0.00000 0.00000 -0.00009 -0.00009 1.59929 A7 2.10678 -0.00001 0.00000 -0.00012 -0.00012 2.10666 A8 2.09247 0.00000 0.00000 -0.00005 -0.00005 2.09242 A9 1.77604 0.00000 0.00000 0.00002 0.00002 1.77606 A10 1.99028 0.00001 0.00000 0.00003 0.00003 1.99031 A11 1.73568 0.00001 0.00000 0.00035 0.00035 1.73603 A12 1.59936 0.00000 0.00000 -0.00006 -0.00006 1.59930 A13 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A14 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A15 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A16 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A17 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A18 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A19 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A20 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A21 2.01861 0.00001 0.00000 0.00006 0.00006 2.01868 A22 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A23 2.14282 0.00001 0.00000 0.00004 0.00004 2.14287 A24 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A25 1.88266 0.00000 0.00000 0.00004 0.00004 1.88270 A26 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A27 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A28 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89062 A29 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A30 1.73717 0.00000 0.00000 -0.00003 -0.00003 1.73714 A31 1.55554 0.00002 0.00000 0.00015 0.00015 1.55569 A32 1.77767 0.00001 0.00000 0.00019 0.00019 1.77786 A33 1.77614 -0.00004 0.00000 -0.00036 -0.00036 1.77578 A34 2.15977 0.00000 0.00000 -0.00008 -0.00008 2.15969 A35 1.85827 0.00001 0.00000 0.00011 0.00011 1.85838 A36 2.16629 0.00000 0.00000 -0.00003 -0.00003 2.16626 A37 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A39 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A40 1.55560 0.00002 0.00000 0.00009 0.00009 1.55569 A41 1.77768 0.00001 0.00000 0.00017 0.00017 1.77785 A42 1.77617 -0.00004 0.00000 -0.00039 -0.00039 1.77578 A43 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A44 1.85826 0.00001 0.00000 0.00012 0.00012 1.85838 A45 2.16627 0.00000 0.00000 0.00000 0.00000 2.16626 A46 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A47 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A48 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.66332 0.00000 0.00000 0.00028 0.00028 -2.66304 D3 1.89515 0.00000 0.00000 0.00035 0.00035 1.89551 D4 2.66329 0.00000 0.00000 -0.00024 -0.00024 2.66305 D5 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D6 -1.72478 0.00001 0.00000 0.00016 0.00016 -1.72462 D7 -1.89513 0.00000 0.00000 -0.00038 -0.00038 -1.89551 D8 1.72470 -0.00001 0.00000 -0.00006 -0.00006 1.72464 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -0.17501 -0.00001 0.00000 -0.00106 -0.00106 -0.17607 D11 2.95938 -0.00001 0.00000 -0.00119 -0.00119 2.95819 D12 -2.86438 -0.00001 0.00000 -0.00086 -0.00086 -2.86524 D13 0.27001 -0.00001 0.00000 -0.00099 -0.00099 0.26902 D14 1.74187 -0.00001 0.00000 -0.00091 -0.00091 1.74095 D15 -1.40693 -0.00001 0.00000 -0.00105 -0.00105 -1.40797 D16 -0.68136 0.00000 0.00000 0.00001 0.00001 -0.68136 D17 -2.85196 0.00000 0.00000 0.00003 0.00003 -2.85193 D18 1.17998 0.00002 0.00000 0.00013 0.00013 1.18011 D19 -2.85072 0.00001 0.00000 0.00001 0.00001 -2.85071 D20 1.26187 0.00001 0.00000 0.00004 0.00004 1.26190 D21 -0.98938 0.00002 0.00000 0.00014 0.00014 -0.98924 D22 1.43064 0.00000 0.00000 -0.00006 -0.00006 1.43058 D23 -0.73996 0.00000 0.00000 -0.00003 -0.00003 -0.73999 D24 -2.99120 0.00001 0.00000 0.00007 0.00007 -2.99113 D25 0.17495 0.00001 0.00000 0.00113 0.00113 0.17608 D26 -2.95943 0.00001 0.00000 0.00125 0.00125 -2.95818 D27 2.86443 0.00001 0.00000 0.00080 0.00080 2.86523 D28 -0.26996 0.00001 0.00000 0.00092 0.00092 -0.26904 D29 -1.74186 0.00001 0.00000 0.00091 0.00091 -1.74095 D30 1.40695 0.00001 0.00000 0.00103 0.00103 1.40797 D31 0.68139 0.00000 0.00000 -0.00004 -0.00004 0.68135 D32 2.85198 0.00000 0.00000 -0.00006 -0.00006 2.85193 D33 -1.17995 -0.00002 0.00000 -0.00016 -0.00016 -1.18011 D34 2.85074 -0.00001 0.00000 -0.00003 -0.00003 2.85071 D35 -1.26185 -0.00001 0.00000 -0.00005 -0.00005 -1.26191 D36 0.98940 -0.00002 0.00000 -0.00016 -0.00016 0.98924 D37 -1.43061 0.00000 0.00000 0.00003 0.00003 -1.43058 D38 0.73998 0.00001 0.00000 0.00001 0.00001 0.73999 D39 2.99123 -0.00001 0.00000 -0.00010 -0.00010 2.99113 D40 -0.17739 -0.00001 0.00000 -0.00113 -0.00113 -0.17851 D41 3.01846 0.00000 0.00000 -0.00086 -0.00086 3.01760 D42 2.95715 -0.00001 0.00000 -0.00124 -0.00124 2.95591 D43 -0.13019 -0.00001 0.00000 -0.00098 -0.00098 -0.13117 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.08375 0.00000 0.00000 0.00028 0.00028 -3.08347 D46 3.08374 0.00000 0.00000 -0.00028 -0.00028 3.08347 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.17741 0.00001 0.00000 0.00110 0.00110 0.17851 D49 -2.95714 0.00001 0.00000 0.00123 0.00123 -2.95591 D50 -3.01844 0.00000 0.00000 0.00084 0.00084 -3.01760 D51 0.13020 0.00001 0.00000 0.00097 0.00097 0.13117 D52 0.92094 0.00002 0.00000 0.00009 0.00009 0.92103 D53 -0.88899 0.00000 0.00000 -0.00023 -0.00023 -0.88922 D54 2.70141 -0.00002 0.00000 -0.00024 -0.00024 2.70117 D55 3.04160 0.00002 0.00000 0.00013 0.00013 3.04173 D56 1.23167 0.00000 0.00000 -0.00018 -0.00018 1.23149 D57 -1.46112 -0.00002 0.00000 -0.00019 -0.00019 -1.46131 D58 -1.26858 0.00002 0.00000 0.00011 0.00011 -1.26847 D59 -3.07851 -0.00001 0.00000 -0.00020 -0.00020 -3.07872 D60 0.51188 -0.00002 0.00000 -0.00021 -0.00021 0.51168 D61 -0.92090 -0.00002 0.00000 -0.00012 -0.00012 -0.92102 D62 0.88907 0.00000 0.00000 0.00014 0.00014 0.88921 D63 -2.70142 0.00002 0.00000 0.00025 0.00025 -2.70117 D64 -3.04156 -0.00002 0.00000 -0.00017 -0.00017 -3.04173 D65 -1.23158 0.00000 0.00000 0.00009 0.00009 -1.23150 D66 1.46111 0.00002 0.00000 0.00020 0.00020 1.46131 D67 1.26862 -0.00002 0.00000 -0.00015 -0.00015 1.26847 D68 3.07860 0.00001 0.00000 0.00011 0.00011 3.07870 D69 -0.51190 0.00002 0.00000 0.00022 0.00022 -0.51167 D70 -1.73733 0.00002 0.00000 0.00037 0.00037 -1.73696 D71 1.27522 0.00002 0.00000 0.00018 0.00018 1.27541 D72 2.92972 0.00001 0.00000 0.00029 0.00029 2.93001 D73 -0.34092 0.00001 0.00000 0.00011 0.00011 -0.34081 D74 0.23905 -0.00001 0.00000 0.00030 0.00030 0.23935 D75 -3.03159 0.00000 0.00000 0.00012 0.00012 -3.03147 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D77 -3.01204 0.00000 0.00000 0.00018 0.00018 -3.01185 D78 3.01201 0.00000 0.00000 -0.00015 -0.00015 3.01186 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27526 -0.00002 0.00000 -0.00016 -0.00016 -1.27542 D81 1.73727 -0.00002 0.00000 -0.00032 -0.00032 1.73696 D82 0.34095 -0.00001 0.00000 -0.00016 -0.00016 0.34080 D83 -2.92970 -0.00001 0.00000 -0.00031 -0.00031 -2.93001 D84 3.03153 0.00000 0.00000 -0.00006 -0.00006 3.03147 D85 -0.23912 0.00001 0.00000 -0.00021 -0.00021 -0.23934 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-1.653742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081075 -0.704894 -1.109321 2 6 0 -0.077609 0.705181 -1.109417 3 6 0 -1.105075 1.463588 -0.360752 4 6 0 -1.973198 0.677387 0.557880 5 6 0 -1.976502 -0.667558 0.557972 6 6 0 -1.112251 -1.458141 -0.360550 7 1 0 0.338530 -1.247219 -1.951707 8 1 0 0.344643 1.245318 -1.951886 9 1 0 -2.640254 1.259764 1.188911 10 1 0 -2.646411 -1.246564 1.189083 11 8 0 -1.255875 2.675549 -0.481697 12 8 0 -1.269003 -2.669365 -0.481326 13 6 0 2.408876 -0.005934 -0.511235 14 1 0 2.431789 -0.006064 -1.602361 15 1 0 3.450940 -0.008472 -0.150918 16 6 0 1.683577 1.150298 0.139703 17 1 0 1.870561 2.191208 -0.101282 18 6 0 1.261518 0.696649 1.401414 19 1 0 0.877635 1.327295 2.195709 20 6 0 1.677898 -1.158492 0.139861 21 1 0 1.859749 -2.200343 -0.100989 22 6 0 1.258072 -0.702602 1.401507 23 1 0 0.871087 -1.331244 2.195886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410079 0.000000 3 C 2.512219 1.480326 0.000000 4 C 2.875828 2.524660 1.488500 0.000000 5 C 2.524659 2.875829 2.478956 1.344950 0.000000 6 C 1.480325 2.512220 2.921738 2.478956 1.488501 7 H 1.086185 2.166677 3.458844 3.917425 3.463216 8 H 2.166675 1.086186 2.163569 3.463215 3.917422 9 H 3.961205 3.486692 2.190838 1.087349 2.133828 10 H 3.486691 3.961206 3.481756 2.133828 1.087348 11 O 3.633382 2.380062 1.227281 2.363879 3.574435 12 O 2.380061 3.633383 4.137959 3.574435 2.363879 13 C 2.654451 2.654452 3.811823 4.562073 4.562071 14 H 2.654419 2.654420 4.026274 4.953550 4.953549 15 H 3.725409 3.725410 4.792522 5.513082 5.513079 16 C 2.848824 2.204588 2.850472 3.710865 4.108008 17 H 3.634891 2.649524 3.074275 4.183375 4.838083 18 C 3.173432 2.845630 3.048637 3.342949 3.613479 19 H 3.996516 3.496195 3.238087 3.351435 3.848080 20 C 2.204585 2.848821 3.856275 4.108004 3.710858 21 H 2.649508 3.634879 4.720386 4.838069 4.183357 22 C 2.845624 3.173427 3.658196 3.613472 3.342939 23 H 3.496186 3.996508 4.272318 3.848067 3.351418 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458841 2.492545 0.000000 9 H 3.481757 5.002159 4.332946 0.000000 10 H 2.190839 4.332947 5.002156 2.506335 0.000000 11 O 4.137959 4.482317 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482314 4.484203 2.590730 13 C 3.811817 2.811065 2.811079 5.475966 5.475963 14 H 4.026269 2.458504 2.458516 5.926141 5.926139 15 H 4.792515 3.803213 3.803229 6.364449 6.364445 16 C 3.856276 3.454162 2.485260 4.450655 5.059144 17 H 4.720396 4.194517 2.578345 4.783266 5.821198 18 C 3.658199 3.984212 3.519420 3.947921 4.369562 19 H 4.272325 4.911193 4.182504 3.659746 4.478498 20 C 2.850462 2.485244 3.454168 5.059140 4.450648 21 H 3.074250 2.578315 4.194513 5.821186 4.783247 22 C 3.048625 3.519404 3.984217 4.369556 3.947911 23 H 3.238070 4.182488 4.911194 4.478486 3.659729 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541104 4.541096 0.000000 14 H 4.695297 4.695290 1.091367 0.000000 15 H 5.428397 5.428386 1.102602 1.773517 0.000000 16 C 3.369408 4.867569 1.512167 2.220762 2.133256 17 H 3.186519 5.798832 2.298973 2.719599 2.708995 18 C 3.714757 4.612840 2.338435 3.299395 2.774977 19 H 3.679424 5.267623 3.383747 4.314925 3.729991 20 C 4.867570 3.369397 1.512166 2.220761 2.133255 21 H 5.798825 3.186490 2.298972 2.719597 2.708999 22 C 4.612840 3.714743 2.338435 3.299394 2.774979 23 H 5.267619 3.679404 3.383747 4.314925 3.729994 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405648 2.205161 0.000000 19 H 2.215408 2.647341 1.084429 0.000000 20 C 2.308797 3.363891 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281763 3.317779 1.399256 2.212684 1.405645 23 H 3.323564 4.322453 2.212685 2.658547 2.215406 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138815 -0.705039 -1.077071 2 6 0 -0.138821 0.705041 -1.077070 3 6 0 -1.111906 1.460863 -0.256580 4 6 0 -1.910102 0.672464 0.721654 5 6 0 -1.910094 -0.672485 0.721654 6 6 0 -1.111887 -1.460874 -0.256581 7 1 0 0.220732 -1.246270 -1.947470 8 1 0 0.220707 1.246275 -1.947475 9 1 0 -2.531693 1.253153 1.398966 10 1 0 -2.531678 -1.253182 1.398965 11 8 0 -1.273949 2.672458 -0.366121 12 8 0 -1.273913 -2.672472 -0.366121 13 6 0 2.385846 0.000011 -0.658615 14 1 0 2.330582 0.000012 -1.748582 15 1 0 3.451035 0.000014 -0.373829 16 6 0 1.706179 1.154408 0.042863 17 1 0 1.872878 2.195792 -0.210636 18 6 0 1.376649 0.699634 1.331442 19 1 0 1.049073 1.329278 2.151337 20 6 0 1.706186 -1.154389 0.042862 21 1 0 1.872880 -2.195772 -0.210646 22 6 0 1.376648 -0.699622 1.331439 23 1 0 1.049072 -1.329269 2.151331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889842 0.6659481 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867426986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000010 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.529147515 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0093 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 0.000005709 -0.000010712 0.000009719 2 6 0.000004648 0.000010908 0.000009190 3 6 0.000000354 -0.000001534 0.000002382 4 6 0.000002646 0.000002412 0.000002233 5 6 0.000002752 -0.000002459 0.000002126 6 6 -0.000000588 0.000001697 0.000002559 7 1 -0.000001436 0.000000453 -0.000000064 8 1 -0.000000740 -0.000000308 0.000000592 9 1 0.000000072 -0.000000487 0.000001152 10 1 0.000000139 0.000000431 0.000001170 11 8 -0.000001246 0.000000040 0.000001302 12 8 -0.000001116 -0.000000224 0.000001289 13 6 0.000002957 0.000000204 0.000001102 14 1 -0.000000888 -0.000000073 -0.000000973 15 1 -0.000000388 0.000000067 -0.000000470 16 6 0.000001346 -0.000006460 -0.000014208 17 1 0.000000052 0.000000928 0.000003614 18 6 -0.000007125 -0.000004199 -0.000006461 19 1 -0.000001173 0.000000135 0.000000180 20 6 0.000000953 0.000005471 -0.000015813 21 1 0.000000421 -0.000000864 0.000004101 22 6 -0.000006269 0.000004660 -0.000004883 23 1 -0.000001080 -0.000000087 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015813 RMS 0.000004342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013416 RMS 0.000003020 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02708 0.00325 0.00540 0.00697 0.00832 Eigenvalues --- 0.01177 0.01227 0.01446 0.01520 0.01854 Eigenvalues --- 0.02000 0.02173 0.02214 0.02757 0.03100 Eigenvalues --- 0.03338 0.03521 0.03709 0.03977 0.04174 Eigenvalues --- 0.04458 0.04569 0.05151 0.05308 0.05532 Eigenvalues --- 0.06307 0.07484 0.07633 0.09404 0.09501 Eigenvalues --- 0.10228 0.10424 0.10924 0.11855 0.13843 Eigenvalues --- 0.15733 0.15923 0.17535 0.20358 0.21244 Eigenvalues --- 0.22507 0.24131 0.24791 0.28124 0.29727 Eigenvalues --- 0.30816 0.31292 0.31396 0.33370 0.33439 Eigenvalues --- 0.34363 0.34477 0.35021 0.35100 0.38292 Eigenvalues --- 0.38366 0.38415 0.38589 0.40287 0.41662 Eigenvalues --- 0.59099 0.87834 0.88022 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D60 1 0.55600 0.55346 -0.15701 0.15665 -0.14816 D69 D28 D13 D57 D66 1 0.14801 0.11884 -0.11822 -0.11122 0.11113 RFO step: Lambda0=5.049175938D-09 Lambda=-1.37168926D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010583 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 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66464 R2 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 4.16606 -0.00001 0.00000 0.00015 0.00015 4.16621 R5 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R6 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R7 4.16607 -0.00001 0.00000 0.00017 0.00017 4.16624 R8 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R9 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R10 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R11 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R12 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A2 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A3 1.77606 0.00000 0.00000 0.00000 0.00000 1.77606 A4 1.99032 0.00000 0.00000 0.00002 0.00002 1.99034 A5 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A6 1.59929 0.00000 0.00000 -0.00004 -0.00004 1.59925 A7 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A8 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A9 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A10 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A11 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A12 1.59930 0.00000 0.00000 -0.00005 -0.00005 1.59925 A13 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A14 2.14287 0.00000 0.00000 0.00001 0.00001 2.14288 A15 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A16 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A17 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A18 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A21 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A24 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A27 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A28 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A29 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A32 1.77786 0.00000 0.00000 0.00001 0.00001 1.77788 A33 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A34 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A35 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A36 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A41 1.77785 0.00000 0.00000 0.00003 0.00003 1.77788 A42 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A43 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A44 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A45 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16625 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.66304 0.00000 0.00000 -0.00011 -0.00011 -2.66315 D3 1.89551 0.00000 0.00000 -0.00005 -0.00005 1.89546 D4 2.66305 0.00000 0.00000 0.00009 0.00009 2.66315 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -1.72462 0.00000 0.00000 0.00004 0.00004 -1.72458 D7 -1.89551 0.00000 0.00000 0.00005 0.00005 -1.89546 D8 1.72464 0.00000 0.00000 -0.00006 -0.00006 1.72458 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.17607 0.00000 0.00000 -0.00006 -0.00006 -0.17613 D11 2.95819 0.00000 0.00000 -0.00006 -0.00006 2.95812 D12 -2.86524 0.00000 0.00000 -0.00014 -0.00014 -2.86538 D13 0.26902 0.00000 0.00000 -0.00014 -0.00014 0.26888 D14 1.74095 0.00000 0.00000 -0.00009 -0.00009 1.74087 D15 -1.40797 0.00000 0.00000 -0.00009 -0.00009 -1.40806 D16 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D17 -2.85193 0.00000 0.00000 -0.00002 -0.00002 -2.85195 D18 1.18011 0.00000 0.00000 0.00005 0.00005 1.18016 D19 -2.85071 0.00000 0.00000 0.00003 0.00003 -2.85068 D20 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26190 D21 -0.98924 0.00000 0.00000 0.00006 0.00006 -0.98918 D22 1.43058 0.00000 0.00000 0.00002 0.00002 1.43060 D23 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D24 -2.99113 0.00000 0.00000 0.00005 0.00005 -2.99108 D25 0.17608 0.00000 0.00000 0.00005 0.00005 0.17612 D26 -2.95818 0.00000 0.00000 0.00006 0.00006 -2.95813 D27 2.86523 0.00000 0.00000 0.00016 0.00016 2.86538 D28 -0.26904 0.00000 0.00000 0.00016 0.00016 -0.26887 D29 -1.74095 0.00000 0.00000 0.00008 0.00008 -1.74087 D30 1.40797 0.00000 0.00000 0.00009 0.00009 1.40807 D31 0.68135 0.00000 0.00000 -0.00001 -0.00001 0.68134 D32 2.85193 0.00000 0.00000 0.00003 0.00003 2.85195 D33 -1.18011 0.00000 0.00000 -0.00004 -0.00004 -1.18016 D34 2.85071 0.00000 0.00000 -0.00003 -0.00003 2.85068 D35 -1.26191 0.00000 0.00000 0.00001 0.00001 -1.26190 D36 0.98924 0.00000 0.00000 -0.00006 -0.00006 0.98918 D37 -1.43058 0.00000 0.00000 -0.00002 -0.00002 -1.43060 D38 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D39 2.99113 0.00000 0.00000 -0.00005 -0.00005 2.99109 D40 -0.17851 0.00000 0.00000 -0.00005 -0.00005 -0.17856 D41 3.01760 0.00000 0.00000 -0.00002 -0.00002 3.01757 D42 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95585 D43 -0.13117 0.00000 0.00000 -0.00003 -0.00003 -0.13120 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.08347 0.00000 0.00000 0.00003 0.00003 -3.08344 D46 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.17851 0.00000 0.00000 0.00005 0.00005 0.17856 D49 -2.95591 0.00000 0.00000 0.00006 0.00006 -2.95585 D50 -3.01760 0.00000 0.00000 0.00003 0.00003 -3.01757 D51 0.13117 0.00000 0.00000 0.00003 0.00003 0.13120 D52 0.92103 0.00001 0.00000 0.00004 0.00004 0.92107 D53 -0.88922 0.00000 0.00000 0.00000 0.00000 -0.88922 D54 2.70117 0.00000 0.00000 -0.00011 -0.00011 2.70106 D55 3.04173 0.00001 0.00000 0.00003 0.00003 3.04177 D56 1.23149 0.00000 0.00000 -0.00001 -0.00001 1.23148 D57 -1.46131 0.00000 0.00000 -0.00012 -0.00012 -1.46142 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 -3.07872 0.00000 0.00000 -0.00001 -0.00001 -3.07873 D60 0.51168 0.00000 0.00000 -0.00012 -0.00012 0.51155 D61 -0.92102 -0.00001 0.00000 -0.00004 -0.00004 -0.92107 D62 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D63 -2.70117 0.00000 0.00000 0.00010 0.00010 -2.70107 D64 -3.04173 -0.00001 0.00000 -0.00003 -0.00003 -3.04176 D65 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 D66 1.46131 0.00000 0.00000 0.00011 0.00011 1.46142 D67 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D68 3.07870 0.00000 0.00000 0.00003 0.00003 3.07874 D69 -0.51167 0.00000 0.00000 0.00012 0.00012 -0.51156 D70 -1.73696 0.00000 0.00000 0.00009 0.00009 -1.73688 D71 1.27541 0.00001 0.00000 0.00007 0.00007 1.27548 D72 2.93001 0.00000 0.00000 0.00010 0.00010 2.93011 D73 -0.34081 0.00000 0.00000 0.00009 0.00009 -0.34072 D74 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 D75 -3.03147 0.00000 0.00000 -0.00004 -0.00004 -3.03150 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -3.01185 0.00000 0.00000 0.00001 0.00001 -3.01184 D78 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27542 0.00000 0.00000 -0.00006 -0.00006 -1.27548 D81 1.73696 0.00000 0.00000 -0.00009 -0.00009 1.73687 D82 0.34080 0.00000 0.00000 -0.00007 -0.00007 0.34072 D83 -2.93001 0.00000 0.00000 -0.00009 -0.00009 -2.93011 D84 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D85 -0.23934 0.00000 0.00000 0.00000 0.00000 -0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.333852D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4803 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,20) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4803 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2273 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0914 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7028 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8869 -DE/DX = 0.0 ! ! A3 A(2,1,20) 101.761 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.0367 -DE/DX = 0.0 ! ! A5 A(6,1,20) 99.4672 -DE/DX = 0.0 ! ! A6 A(7,1,20) 91.6326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7026 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.8867 -DE/DX = 0.0 ! ! A9 A(1,2,16) 101.761 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.0366 -DE/DX = 0.0 ! ! A11 A(3,2,16) 99.4675 -DE/DX = 0.0 ! ! A12 A(8,2,16) 91.6334 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5079 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7772 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.7135 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9823 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.6616 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.2792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.2791 -DE/DX = 0.0 ! ! A21 A(6,5,10) 115.6616 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7772 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7135 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.1379 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.138 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.3244 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.3244 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(2,16,13) 89.1343 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.864 -DE/DX = 0.0 ! ! A33 A(2,16,18) 101.7447 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7412 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4774 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1175 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(1,20,13) 89.1344 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.8631 -DE/DX = 0.0 ! ! A42 A(1,20,22) 101.7446 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7413 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4776 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1177 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -152.581 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 108.6045 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 152.5817 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0009 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -98.8136 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -108.6047 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) 98.8146 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -10.0882 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.4917 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -164.1661 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 15.4138 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) 99.7493 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) -80.6709 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -39.0388 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -163.4034 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 67.6155 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) -163.3337 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) 72.3017 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -56.6794 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) 81.9663 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) -42.3983 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -171.3794 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 10.0885 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -169.4914 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 164.1653 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) -15.4146 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) -99.7491 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) 80.671 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 39.0387 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 163.4033 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -67.6155 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) 163.3335 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) -72.3019 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 56.6794 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) -81.9665 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) 42.3982 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 171.3794 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -10.2281 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 172.8955 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 169.3611 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -7.5153 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) -176.6696 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 176.6697 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 10.2279 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -169.3612 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -172.8957 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 7.5152 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 52.7709 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -50.9486 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.7657 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 174.2784 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 70.5589 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.7268 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -72.6779 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -176.3974 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 29.3169 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -52.7708 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 50.9478 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.7655 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -174.2783 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -70.5597 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.727 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 72.678 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 176.3966 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -29.3167 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5206 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 73.0754 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 167.8772 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.5268 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.7137 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -173.6902 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0004 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.5665 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.5668 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -73.0761 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.5203 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.5262 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -167.8774 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 173.6906 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -13.713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081075 -0.704894 -1.109321 2 6 0 -0.077609 0.705181 -1.109417 3 6 0 -1.105075 1.463588 -0.360752 4 6 0 -1.973198 0.677387 0.557880 5 6 0 -1.976502 -0.667558 0.557972 6 6 0 -1.112251 -1.458141 -0.360550 7 1 0 0.338530 -1.247219 -1.951707 8 1 0 0.344643 1.245318 -1.951886 9 1 0 -2.640254 1.259764 1.188911 10 1 0 -2.646411 -1.246564 1.189083 11 8 0 -1.255875 2.675549 -0.481697 12 8 0 -1.269003 -2.669365 -0.481326 13 6 0 2.408876 -0.005934 -0.511235 14 1 0 2.431789 -0.006064 -1.602361 15 1 0 3.450940 -0.008472 -0.150918 16 6 0 1.683577 1.150298 0.139703 17 1 0 1.870561 2.191208 -0.101282 18 6 0 1.261518 0.696649 1.401414 19 1 0 0.877635 1.327295 2.195709 20 6 0 1.677898 -1.158492 0.139861 21 1 0 1.859749 -2.200343 -0.100989 22 6 0 1.258072 -0.702602 1.401507 23 1 0 0.871087 -1.331244 2.195886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410079 0.000000 3 C 2.512219 1.480326 0.000000 4 C 2.875828 2.524660 1.488500 0.000000 5 C 2.524659 2.875829 2.478956 1.344950 0.000000 6 C 1.480325 2.512220 2.921738 2.478956 1.488501 7 H 1.086185 2.166677 3.458844 3.917425 3.463216 8 H 2.166675 1.086186 2.163569 3.463215 3.917422 9 H 3.961205 3.486692 2.190838 1.087349 2.133828 10 H 3.486691 3.961206 3.481756 2.133828 1.087348 11 O 3.633382 2.380062 1.227281 2.363879 3.574435 12 O 2.380061 3.633383 4.137959 3.574435 2.363879 13 C 2.654451 2.654452 3.811823 4.562073 4.562071 14 H 2.654419 2.654420 4.026274 4.953550 4.953549 15 H 3.725409 3.725410 4.792522 5.513082 5.513079 16 C 2.848824 2.204588 2.850472 3.710865 4.108008 17 H 3.634891 2.649524 3.074275 4.183375 4.838083 18 C 3.173432 2.845630 3.048637 3.342949 3.613479 19 H 3.996516 3.496195 3.238087 3.351435 3.848080 20 C 2.204585 2.848821 3.856275 4.108004 3.710858 21 H 2.649508 3.634879 4.720386 4.838069 4.183357 22 C 2.845624 3.173427 3.658196 3.613472 3.342939 23 H 3.496186 3.996508 4.272318 3.848067 3.351418 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458841 2.492545 0.000000 9 H 3.481757 5.002159 4.332946 0.000000 10 H 2.190839 4.332947 5.002156 2.506335 0.000000 11 O 4.137959 4.482317 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482314 4.484203 2.590730 13 C 3.811817 2.811065 2.811079 5.475966 5.475963 14 H 4.026269 2.458504 2.458516 5.926141 5.926139 15 H 4.792515 3.803213 3.803229 6.364449 6.364445 16 C 3.856276 3.454162 2.485260 4.450655 5.059144 17 H 4.720396 4.194517 2.578345 4.783266 5.821198 18 C 3.658199 3.984212 3.519420 3.947921 4.369562 19 H 4.272325 4.911193 4.182504 3.659746 4.478498 20 C 2.850462 2.485244 3.454168 5.059140 4.450648 21 H 3.074250 2.578315 4.194513 5.821186 4.783247 22 C 3.048625 3.519404 3.984217 4.369556 3.947911 23 H 3.238070 4.182488 4.911194 4.478486 3.659729 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541104 4.541096 0.000000 14 H 4.695297 4.695290 1.091367 0.000000 15 H 5.428397 5.428386 1.102602 1.773517 0.000000 16 C 3.369408 4.867569 1.512167 2.220762 2.133256 17 H 3.186519 5.798832 2.298973 2.719599 2.708995 18 C 3.714757 4.612840 2.338435 3.299395 2.774977 19 H 3.679424 5.267623 3.383747 4.314925 3.729991 20 C 4.867570 3.369397 1.512166 2.220761 2.133255 21 H 5.798825 3.186490 2.298972 2.719597 2.708999 22 C 4.612840 3.714743 2.338435 3.299394 2.774979 23 H 5.267619 3.679404 3.383747 4.314925 3.729994 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405648 2.205161 0.000000 19 H 2.215408 2.647341 1.084429 0.000000 20 C 2.308797 3.363891 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281763 3.317779 1.399256 2.212684 1.405645 23 H 3.323564 4.322453 2.212685 2.658547 2.215406 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138815 -0.705039 -1.077071 2 6 0 -0.138821 0.705041 -1.077070 3 6 0 -1.111906 1.460863 -0.256580 4 6 0 -1.910102 0.672464 0.721654 5 6 0 -1.910094 -0.672485 0.721654 6 6 0 -1.111887 -1.460874 -0.256581 7 1 0 0.220732 -1.246270 -1.947470 8 1 0 0.220707 1.246275 -1.947475 9 1 0 -2.531693 1.253153 1.398966 10 1 0 -2.531678 -1.253182 1.398965 11 8 0 -1.273949 2.672458 -0.366121 12 8 0 -1.273913 -2.672472 -0.366121 13 6 0 2.385846 0.000011 -0.658615 14 1 0 2.330582 0.000012 -1.748582 15 1 0 3.451035 0.000014 -0.373829 16 6 0 1.706179 1.154408 0.042863 17 1 0 1.872878 2.195792 -0.210636 18 6 0 1.376649 0.699634 1.331442 19 1 0 1.049073 1.329278 2.151337 20 6 0 1.706186 -1.154389 0.042862 21 1 0 1.872880 -2.195772 -0.210646 22 6 0 1.376648 -0.699622 1.331439 23 1 0 1.049072 -1.329269 2.151331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889842 0.6659481 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 1 1 C 1S -0.00004 0.00004 0.00144 0.00147 0.00027 2 2S -0.00025 0.00020 -0.00040 -0.00027 0.00120 3 2PX -0.00007 0.00001 -0.00001 0.00016 0.00001 4 2PY 0.00004 0.00009 0.00011 -0.00010 -0.00011 5 2PZ -0.00003 0.00005 -0.00006 -0.00010 0.00007 6 3S 0.00395 -0.00096 0.01098 0.00337 -0.00865 7 3PX -0.00069 0.00050 -0.00294 -0.00152 -0.00176 8 3PY 0.00176 -0.00046 0.00305 0.00028 -0.00245 9 3PZ 0.00156 -0.00079 0.00370 0.00155 -0.00229 10 4XX -0.00002 0.00004 -0.00022 -0.00022 0.00006 11 4YY 0.00003 0.00003 -0.00021 -0.00020 0.00028 12 4ZZ -0.00004 0.00007 -0.00020 -0.00022 0.00020 13 4XY 0.00002 0.00002 -0.00016 -0.00013 -0.00001 14 4XZ -0.00002 0.00004 0.00003 0.00001 -0.00015 15 4YZ 0.00001 0.00002 0.00010 0.00007 -0.00005 16 2 C 1S 0.00004 0.00004 -0.00144 0.00147 -0.00027 17 2S 0.00025 0.00020 0.00040 -0.00027 -0.00121 18 2PX 0.00007 0.00001 0.00001 0.00016 -0.00001 19 2PY 0.00004 -0.00009 0.00011 0.00010 -0.00011 20 2PZ 0.00003 0.00005 0.00006 -0.00010 -0.00007 21 3S -0.00395 -0.00095 -0.01097 0.00341 0.00866 22 3PX 0.00069 0.00049 0.00293 -0.00153 0.00176 23 3PY 0.00176 0.00045 0.00305 -0.00029 -0.00245 24 3PZ -0.00156 -0.00079 -0.00370 0.00156 0.00229 25 4XX 0.00002 0.00004 0.00022 -0.00022 -0.00006 26 4YY -0.00003 0.00003 0.00021 -0.00020 -0.00028 27 4ZZ 0.00004 0.00007 0.00020 -0.00022 -0.00020 28 4XY 0.00002 -0.00002 -0.00016 0.00014 -0.00001 29 4XZ 0.00002 0.00004 -0.00003 0.00001 0.00015 30 4YZ 0.00001 -0.00002 0.00010 -0.00007 -0.00005 31 3 C 1S -0.00007 -0.00002 -0.70115 0.70324 0.00002 32 2S 0.00006 0.00026 -0.03526 0.03479 -0.00001 33 2PX 0.00002 0.00001 -0.00001 0.00000 -0.00022 34 2PY 0.00005 0.00002 -0.00030 0.00042 0.00006 35 2PZ 0.00000 0.00001 -0.00004 0.00004 0.00005 36 3S -0.00070 -0.00180 0.01278 -0.00835 0.00035 37 3PX 0.00069 0.00061 0.00144 -0.00101 -0.00032 38 3PY -0.00557 -0.00372 -0.00998 0.00497 0.00221 39 3PZ 0.00053 0.00015 0.00112 -0.00038 -0.00033 40 4XX -0.00008 -0.00005 0.00637 -0.00656 -0.00015 41 4YY -0.00074 -0.00062 0.00554 -0.00583 -0.00004 42 4ZZ -0.00011 -0.00005 0.00635 -0.00655 -0.00004 43 4XY 0.00009 0.00009 0.00014 -0.00014 0.00003 44 4XZ -0.00006 -0.00001 -0.00002 -0.00009 0.00000 45 4YZ 0.00005 0.00005 0.00008 -0.00009 0.00004 46 4 C 1S 0.00001 0.00002 -0.00148 0.00152 0.00009 47 2S 0.00014 0.00013 0.00036 -0.00024 0.00005 48 2PX -0.00002 0.00001 0.00006 -0.00010 0.00005 49 2PY 0.00003 -0.00009 0.00011 0.00006 0.00002 50 2PZ 0.00002 -0.00001 -0.00007 0.00018 -0.00005 51 3S -0.00338 -0.00022 -0.01125 0.00278 0.00094 52 3PX -0.00128 -0.00056 -0.00387 0.00142 0.00009 53 3PY 0.00166 0.00069 0.00326 -0.00046 -0.00065 54 3PZ 0.00121 0.00057 0.00386 -0.00154 -0.00012 55 4XX -0.00002 0.00001 0.00016 -0.00020 0.00003 56 4YY -0.00009 -0.00003 0.00026 -0.00020 0.00004 57 4ZZ -0.00001 0.00000 0.00025 -0.00024 0.00006 58 4XY -0.00001 0.00000 0.00009 -0.00007 0.00002 59 4XZ 0.00003 0.00005 -0.00004 0.00001 0.00000 60 4YZ 0.00002 -0.00001 -0.00017 0.00015 0.00000 61 5 C 1S -0.00001 0.00002 0.00148 0.00152 -0.00009 62 2S -0.00014 0.00013 -0.00036 -0.00024 -0.00005 63 2PX 0.00002 0.00001 -0.00006 -0.00010 -0.00005 64 2PY 0.00003 0.00009 0.00011 -0.00006 0.00002 65 2PZ -0.00002 -0.00001 0.00008 0.00018 0.00005 66 3S 0.00338 -0.00023 0.01125 0.00274 -0.00094 67 3PX 0.00128 -0.00057 0.00388 0.00141 -0.00009 68 3PY 0.00166 -0.00069 0.00326 0.00045 -0.00065 69 3PZ -0.00121 0.00057 -0.00386 -0.00153 0.00012 70 4XX 0.00002 0.00001 -0.00016 -0.00020 -0.00003 71 4YY 0.00009 -0.00003 -0.00026 -0.00020 -0.00004 72 4ZZ 0.00001 0.00000 -0.00025 -0.00024 -0.00006 73 4XY -0.00001 0.00000 0.00009 0.00007 0.00002 74 4XZ -0.00003 0.00005 0.00004 0.00001 0.00000 75 4YZ 0.00002 0.00001 -0.00017 -0.00015 0.00000 76 6 C 1S 0.00007 -0.00002 0.70338 0.70101 -0.00002 77 2S -0.00006 0.00026 0.03537 0.03468 0.00001 78 2PX -0.00002 0.00001 0.00001 0.00000 0.00022 79 2PY 0.00005 -0.00002 -0.00031 -0.00042 0.00006 80 2PZ 0.00000 0.00001 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0.00490 179 4YZ 0.01261 180 19 H 1S 0.52868 181 2S 0.32008 182 20 C 1S 1.99271 183 2S 0.71001 184 2PX 0.54597 185 2PY 0.74831 186 2PZ 0.71116 187 3S 0.61536 188 3PX 0.33511 189 3PY 0.22953 190 3PZ 0.24789 191 4XX -0.01841 192 4YY 0.01452 193 4ZZ -0.00571 194 4XY 0.00494 195 4XZ 0.00606 196 4YZ 0.00899 197 21 H 1S 0.52721 198 2S 0.30806 199 22 C 1S 1.99201 200 2S 0.71237 201 2PX 0.58844 202 2PY 0.75286 203 2PZ 0.72758 204 3S 0.51855 205 3PX 0.39831 206 3PY 0.20190 207 3PZ 0.19125 208 4XX -0.02110 209 4YY 0.00270 210 4ZZ 0.00506 211 4XY 0.00594 212 4XZ 0.00490 213 4YZ 0.01261 214 23 H 1S 0.52868 215 2S 0.32008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440537 0.298380 -0.005437 -0.001273 -0.112898 0.353402 2 C 0.298380 5.440535 0.353401 -0.112898 -0.001274 -0.005437 3 C -0.005437 0.353401 4.384215 0.370909 -0.013093 -0.016945 4 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.013093 5 C -0.112898 -0.001274 -0.013093 0.418629 5.250493 0.370909 6 C 0.353402 -0.005437 -0.016945 -0.013093 0.370909 4.384214 7 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 -0.027287 8 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 0.002153 9 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.003231 10 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.031799 11 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000098 12 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.521194 13 C -0.026552 -0.026552 0.001508 0.000121 0.000121 0.001508 14 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.000334 15 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 16 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 -0.000585 17 H 0.001992 -0.014860 -0.001178 0.000093 -0.000030 -0.000005 18 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 -0.001259 19 H -0.000308 -0.000038 0.000956 0.000540 0.000129 -0.000054 20 C 0.104988 -0.030005 -0.000585 -0.001294 -0.001227 -0.003648 21 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.001178 22 C -0.002852 -0.028236 -0.001259 0.000805 0.004816 -0.005183 23 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 0.000956 7 8 9 10 11 12 1 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 2 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 3 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 4 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 5 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 6 C -0.027287 0.002153 0.003231 -0.031799 -0.000098 0.521194 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561665 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104011 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 15 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 16 C 0.000560 -0.008524 -0.000037 0.000009 -0.003073 -0.000009 17 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 18 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 19 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 20 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 21 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 22 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 23 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 13 14 15 16 17 18 1 C -0.026552 -0.002932 0.003419 -0.030004 0.001992 -0.028236 2 C -0.026552 -0.002933 0.003419 0.104989 -0.014860 -0.002852 3 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 4 C 0.000121 -0.000006 -0.000002 -0.001226 0.000093 0.004816 5 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000804 6 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 7 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 8 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 9 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 10 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 11 O 0.000126 0.000000 -0.000001 -0.003073 0.002478 -0.001457 12 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 13 C 5.117049 0.368122 0.344235 0.361801 -0.039364 -0.067752 14 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 15 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 16 C 0.361801 -0.034352 -0.026297 5.066762 0.366381 0.518831 17 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 18 C -0.067752 0.005414 -0.002228 0.518831 -0.039634 4.903749 19 H 0.006373 -0.000115 -0.000212 -0.049441 -0.003435 0.370581 20 C 0.361802 -0.034352 -0.026297 -0.072732 0.004904 -0.052843 21 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 22 C -0.067753 0.005414 -0.002228 -0.052842 0.007082 0.529001 23 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C -0.000308 0.104988 -0.014861 -0.002852 -0.000038 2 C -0.000038 -0.030005 0.001992 -0.028236 -0.000308 3 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4 C 0.000540 -0.001294 -0.000030 0.000805 0.000129 5 C 0.000129 -0.001227 0.000093 0.004816 0.000540 6 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 7 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 8 H -0.000049 0.000560 -0.000070 0.000592 0.000005 9 H 0.000064 0.000009 0.000000 0.000056 -0.000001 10 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 11 O 0.000040 -0.000009 0.000000 0.000091 0.000000 12 O 0.000000 -0.003074 0.002478 -0.001457 0.000040 13 C 0.006373 0.361802 -0.039364 -0.067753 0.006373 14 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 15 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 16 C -0.049441 -0.072732 0.004904 -0.052842 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052843 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066764 0.366381 0.518832 -0.049442 21 H -0.000109 0.366381 0.552390 -0.039634 -0.003435 22 C -0.046843 0.518832 -0.039634 4.903747 0.370581 23 H -0.003208 -0.049442 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C -0.225939 2 C -0.225938 3 C 0.468699 4 C -0.167171 5 C -0.167171 6 C 0.468700 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497918 13 C -0.295670 14 H 0.159277 15 H 0.180460 16 C -0.146424 17 H 0.164723 18 C -0.093365 19 H 0.151246 20 C -0.146425 21 H 0.164724 22 C -0.093364 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061215 2 C -0.061214 3 C 0.468699 4 C -0.007782 5 C -0.007782 6 C 0.468700 11 O -0.497917 12 O -0.497918 13 C 0.044068 16 C 0.018299 18 C 0.057881 20 C 0.018299 22 C 0.057882 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0149 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0005 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0004 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9892 YYYY= -1090.7891 ZZZZ= -386.0637 XXXY= 0.0006 XXXZ= -34.4032 YYYX= 0.0007 YYYZ= -0.0001 ZZZX= -7.6173 ZZZY= -0.0001 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0001 YYXZ= -16.1756 ZZXY= -0.0001 N-N= 7.762867426986D+02 E-N=-2.891328862307D+03 KE= 5.702169991935D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025287 2 O -19.132684 29.027020 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889403 6 O -10.226013 15.886173 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880417 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409408 28 O -0.482318 1.660283 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128804 33 O -0.407498 1.353669 34 O -0.406957 1.311343 35 O -0.400059 1.633183 36 O -0.395699 1.353827 37 O -0.393202 1.495936 38 O -0.390813 1.748593 39 O -0.378756 1.566619 40 O -0.372115 1.423883 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592619 44 O -0.254001 1.804147 45 O -0.251416 1.980411 46 O -0.241143 2.008769 47 V -0.090796 1.805109 48 V -0.037407 1.483855 49 V -0.021621 1.392540 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184664 59 V 0.159623 1.496464 60 V 0.173768 1.333280 61 V 0.174876 1.295631 62 V 0.196985 1.530974 63 V 0.198690 1.664814 64 V 0.206719 1.324331 65 V 0.219136 1.582709 66 V 0.252732 1.680444 67 V 0.269476 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935738 70 V 0.335721 1.539318 71 V 0.345348 2.189864 72 V 0.361944 2.304299 73 V 0.379294 1.639520 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547859 2.193095 83 V 0.561385 2.008996 84 V 0.566987 2.075031 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120978 89 V 0.649024 2.522774 90 V 0.656911 2.583014 91 V 0.664585 3.131465 92 V 0.675697 2.673754 93 V 0.692453 2.480182 94 V 0.724763 2.442885 95 V 0.728627 2.462212 96 V 0.745670 2.505153 97 V 0.750020 2.587637 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815425 2.547662 102 V 0.821304 2.825083 103 V 0.826042 2.567084 104 V 0.826845 2.690117 105 V 0.839275 2.810817 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677261 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467206 112 V 0.923460 2.539044 113 V 0.928624 2.452587 114 V 0.949060 2.710452 115 V 0.958531 2.419579 116 V 0.968060 2.616391 117 V 0.992044 2.807890 118 V 1.015221 2.381595 119 V 1.046394 3.018595 120 V 1.057888 2.983835 121 V 1.069808 2.755984 122 V 1.092671 2.428658 123 V 1.124894 3.029815 124 V 1.147136 2.334646 125 V 1.181472 2.455759 126 V 1.209170 2.415008 127 V 1.223885 2.486016 128 V 1.233204 2.544753 129 V 1.274250 2.459924 130 V 1.283297 2.411001 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603383 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714486 140 V 1.522515 2.877140 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945705 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922222 151 V 1.845105 3.083814 152 V 1.847203 3.289834 153 V 1.859490 3.252024 154 V 1.890062 3.198341 155 V 1.902547 3.164890 156 V 1.910443 3.312275 157 V 1.919812 3.029873 158 V 1.925173 3.385684 159 V 1.942458 3.435197 160 V 1.983066 3.607423 161 V 1.985866 3.369964 162 V 2.024510 3.655177 163 V 2.042208 3.471549 164 V 2.052205 3.533027 165 V 2.082742 3.426872 166 V 2.098585 3.496932 167 V 2.105076 3.475089 168 V 2.114880 3.611828 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204498 3.613988 172 V 2.217570 3.544399 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648777 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344102 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004578 182 V 2.471261 3.860358 183 V 2.507147 4.166219 184 V 2.572421 4.088744 185 V 2.579768 4.024916 186 V 2.597398 3.867443 187 V 2.628700 4.144973 188 V 2.628834 4.574867 189 V 2.634120 4.187865 190 V 2.655790 4.452510 191 V 2.668950 4.212014 192 V 2.680993 4.189324 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016215 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993183 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510133 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443003 210 V 4.365538 10.632069 211 V 4.524756 10.466125 212 V 4.544553 10.816242 213 V 4.638157 10.713852 214 V 4.662114 11.232238 215 V 4.945224 11.803387 Total kinetic energy from orbitals= 5.702169991935D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C11H10O2\SCAN-USER-1\28-Oct-20 16\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0.081075 3094,-0.7048943853,-1.1093208162\C,-0.0776093398,0.7051807835,-1.10941 71394\C,-1.1050752275,1.4635875506,-0.3607522025\C,-1.973197862,0.6773 87085,0.5578796046\C,-1.9765016065,-0.6675584045,0.5579723735\C,-1.112 2510671,-1.4581414768,-0.3605501917\H,0.3385296552,-1.2472189778,-1.95 17066152\H,0.3446434539,1.2453181861,-1.9518856275\H,-2.6402537485,1.2 597639472,1.1889108214\H,-2.6464109132,-1.246563663,1.1890834312\O,-1. 2558752643,2.6755493069,-0.4816968038\O,-1.2690025967,-2.6693647254,-0 .4813257879\C,2.4088762344,-0.0059335145,-0.511234751\H,2.4317892762,- 0.0060643714,-1.6023612094\H,3.4509399359,-0.00847247,-0.1509181062\C, 1.6835771099,1.150297543,0.1397030142\H,1.8705607542,2.1912079183,-0.1 01282115\C,1.2615182462,0.6966491138,1.4014138853\H,0.8776349418,1.327 2948494,2.1957092162\C,1.677898081,-1.1584921395,0.1398613576\H,1.8597 48503,-2.2003426929,-0.10098942\C,1.2580718256,-0.7026024337,1.4015070 101\H,0.8710869177,-1.331244029,2.1958860714\\Version=ES64L-G09RevD.01 \State=1-A\HF=-575.5291475\RMSD=6.516e-09\RMSF=4.342e-06\Dipole=1.1606 393,-0.002821,0.4836484\Quadrupole=5.0293277,-10.4280598,5.3987321,-0. 0382313,-3.9035518,0.0107012\PG=C01 [X(C11H10O2)]\\@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 1 hours 7 minutes 26.4 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 28 14:42:42 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0810753094,-0.7048943853,-1.1093208162 C,0,-0.0776093398,0.7051807835,-1.1094171394 C,0,-1.1050752275,1.4635875506,-0.3607522025 C,0,-1.973197862,0.677387085,0.5578796046 C,0,-1.9765016065,-0.6675584045,0.5579723735 C,0,-1.1122510671,-1.4581414768,-0.3605501917 H,0,0.3385296552,-1.2472189778,-1.9517066152 H,0,0.3446434539,1.2453181861,-1.9518856275 H,0,-2.6402537485,1.2597639472,1.1889108214 H,0,-2.6464109132,-1.246563663,1.1890834312 O,0,-1.2558752643,2.6755493069,-0.4816968038 O,0,-1.2690025967,-2.6693647254,-0.4813257879 C,0,2.4088762344,-0.0059335145,-0.511234751 H,0,2.4317892762,-0.0060643714,-1.6023612094 H,0,3.4509399359,-0.00847247,-0.1509181062 C,0,1.6835771099,1.150297543,0.1397030142 H,0,1.8705607542,2.1912079183,-0.101282115 C,0,1.2615182462,0.6966491138,1.4014138853 H,0,0.8776349418,1.3272948494,2.1957092162 C,0,1.677898081,-1.1584921395,0.1398613576 H,0,1.859748503,-2.2003426929,-0.10098942 C,0,1.2580718256,-0.7026024337,1.4015070101 H,0,0.8710869177,-1.331244029,2.1958860714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4803 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.2046 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4803 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.2046 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2273 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3449 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4885 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5122 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0847 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4056 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7028 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8869 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 101.761 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.0367 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 99.4672 calculate D2E/DX2 analytically ! ! A6 A(7,1,20) 91.6326 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7026 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.8867 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 101.761 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 114.0366 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 99.4675 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 91.6334 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.5079 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 122.7772 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.7135 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.9823 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 115.6616 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.2792 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.9823 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 122.2791 calculate D2E/DX2 analytically ! ! A21 A(6,5,10) 115.6616 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.5079 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.7772 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.7135 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.8709 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 116.1379 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 116.138 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.3244 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 108.3244 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.5309 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 89.1343 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 101.864 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 101.7447 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.7412 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4774 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.1175 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1738 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.8766 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4945 calculate D2E/DX2 analytically ! ! A40 A(1,20,13) 89.1344 calculate D2E/DX2 analytically ! ! A41 A(1,20,21) 101.8631 calculate D2E/DX2 analytically ! ! A42 A(1,20,22) 101.7446 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.7413 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4776 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.1177 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.8766 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4945 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -152.581 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 108.6045 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 152.5817 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0009 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -98.8136 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -108.6047 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) 98.8146 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -10.0882 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.4917 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -164.1661 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 15.4138 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,5) 99.7493 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,12) -80.6709 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,13) -39.0388 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,21) -163.4034 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,22) 67.6155 calculate D2E/DX2 analytically ! ! D19 D(6,1,20,13) -163.3337 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) 72.3017 calculate D2E/DX2 analytically ! ! D21 D(6,1,20,22) -56.6794 calculate D2E/DX2 analytically ! ! D22 D(7,1,20,13) 81.9663 calculate D2E/DX2 analytically ! ! D23 D(7,1,20,21) -42.3983 calculate D2E/DX2 analytically ! ! D24 D(7,1,20,22) -171.3794 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 10.0885 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,11) -169.4914 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 164.1653 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,11) -15.4146 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) -99.7491 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,11) 80.671 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) 39.0387 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 163.4033 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) -67.6155 calculate D2E/DX2 analytically ! ! D34 D(3,2,16,13) 163.3335 calculate D2E/DX2 analytically ! ! D35 D(3,2,16,17) -72.3019 calculate D2E/DX2 analytically ! ! D36 D(3,2,16,18) 56.6794 calculate D2E/DX2 analytically ! ! D37 D(8,2,16,13) -81.9665 calculate D2E/DX2 analytically ! ! D38 D(8,2,16,17) 42.3982 calculate D2E/DX2 analytically ! ! D39 D(8,2,16,18) 171.3794 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -10.2281 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,9) 172.8955 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,5) 169.3611 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,9) -7.5153 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) -176.6696 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) 176.6697 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 10.2279 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -169.3612 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,1) -172.8957 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,12) 7.5152 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) 52.7709 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -50.9486 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 154.7657 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) 174.2784 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 70.5589 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -83.7268 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) -72.6779 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) -176.3974 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) 29.3169 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,1) -52.7708 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 50.9478 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -154.7655 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,1) -174.2783 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -70.5597 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 83.727 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,1) 72.678 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) 176.3966 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) -29.3167 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) -99.5206 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) 73.0754 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) 167.8772 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) -19.5268 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) 13.7137 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) -173.6902 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0004 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) -172.5665 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) 172.5668 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,18) -73.0761 calculate D2E/DX2 analytically ! ! D81 D(1,20,22,23) 99.5203 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) 19.5262 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) -167.8774 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) 173.6906 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) -13.713 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 -0.081075 -0.704894 -1.109321 2 6 0 -0.077609 0.705181 -1.109417 3 6 0 -1.105075 1.463588 -0.360752 4 6 0 -1.973198 0.677387 0.557880 5 6 0 -1.976502 -0.667558 0.557972 6 6 0 -1.112251 -1.458141 -0.360550 7 1 0 0.338530 -1.247219 -1.951707 8 1 0 0.344643 1.245318 -1.951886 9 1 0 -2.640254 1.259764 1.188911 10 1 0 -2.646411 -1.246564 1.189083 11 8 0 -1.255875 2.675549 -0.481697 12 8 0 -1.269003 -2.669365 -0.481326 13 6 0 2.408876 -0.005934 -0.511235 14 1 0 2.431789 -0.006064 -1.602361 15 1 0 3.450940 -0.008472 -0.150918 16 6 0 1.683577 1.150298 0.139703 17 1 0 1.870561 2.191208 -0.101282 18 6 0 1.261518 0.696649 1.401414 19 1 0 0.877635 1.327295 2.195709 20 6 0 1.677898 -1.158492 0.139861 21 1 0 1.859749 -2.200343 -0.100989 22 6 0 1.258072 -0.702602 1.401507 23 1 0 0.871087 -1.331244 2.195886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410079 0.000000 3 C 2.512219 1.480326 0.000000 4 C 2.875828 2.524660 1.488500 0.000000 5 C 2.524659 2.875829 2.478956 1.344950 0.000000 6 C 1.480325 2.512220 2.921738 2.478956 1.488501 7 H 1.086185 2.166677 3.458844 3.917425 3.463216 8 H 2.166675 1.086186 2.163569 3.463215 3.917422 9 H 3.961205 3.486692 2.190838 1.087349 2.133828 10 H 3.486691 3.961206 3.481756 2.133828 1.087348 11 O 3.633382 2.380062 1.227281 2.363879 3.574435 12 O 2.380061 3.633383 4.137959 3.574435 2.363879 13 C 2.654451 2.654452 3.811823 4.562073 4.562071 14 H 2.654419 2.654420 4.026274 4.953550 4.953549 15 H 3.725409 3.725410 4.792522 5.513082 5.513079 16 C 2.848824 2.204588 2.850472 3.710865 4.108008 17 H 3.634891 2.649524 3.074275 4.183375 4.838083 18 C 3.173432 2.845630 3.048637 3.342949 3.613479 19 H 3.996516 3.496195 3.238087 3.351435 3.848080 20 C 2.204585 2.848821 3.856275 4.108004 3.710858 21 H 2.649508 3.634879 4.720386 4.838069 4.183357 22 C 2.845624 3.173427 3.658196 3.613472 3.342939 23 H 3.496186 3.996508 4.272318 3.848067 3.351418 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458841 2.492545 0.000000 9 H 3.481757 5.002159 4.332946 0.000000 10 H 2.190839 4.332947 5.002156 2.506335 0.000000 11 O 4.137959 4.482317 2.601668 2.590730 4.484202 12 O 1.227281 2.601668 4.482314 4.484203 2.590730 13 C 3.811817 2.811065 2.811079 5.475966 5.475963 14 H 4.026269 2.458504 2.458516 5.926141 5.926139 15 H 4.792515 3.803213 3.803229 6.364449 6.364445 16 C 3.856276 3.454162 2.485260 4.450655 5.059144 17 H 4.720396 4.194517 2.578345 4.783266 5.821198 18 C 3.658199 3.984212 3.519420 3.947921 4.369562 19 H 4.272325 4.911193 4.182504 3.659746 4.478498 20 C 2.850462 2.485244 3.454168 5.059140 4.450648 21 H 3.074250 2.578315 4.194513 5.821186 4.783247 22 C 3.048625 3.519404 3.984217 4.369556 3.947911 23 H 3.238070 4.182488 4.911194 4.478486 3.659729 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.541104 4.541096 0.000000 14 H 4.695297 4.695290 1.091367 0.000000 15 H 5.428397 5.428386 1.102602 1.773517 0.000000 16 C 3.369408 4.867569 1.512167 2.220762 2.133256 17 H 3.186519 5.798832 2.298973 2.719599 2.708995 18 C 3.714757 4.612840 2.338435 3.299395 2.774977 19 H 3.679424 5.267623 3.383747 4.314925 3.729991 20 C 4.867570 3.369397 1.512166 2.220761 2.133255 21 H 5.798825 3.186490 2.298972 2.719597 2.708999 22 C 4.612840 3.714743 2.338435 3.299394 2.774979 23 H 5.267619 3.679404 3.383747 4.314925 3.729994 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405648 2.205161 0.000000 19 H 2.215408 2.647341 1.084429 0.000000 20 C 2.308797 3.363891 2.281762 3.323563 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281763 3.317779 1.399256 2.212684 1.405645 23 H 3.323564 4.322453 2.212685 2.658547 2.215406 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.138815 -0.705039 -1.077071 2 6 0 -0.138821 0.705041 -1.077070 3 6 0 -1.111906 1.460863 -0.256580 4 6 0 -1.910102 0.672464 0.721654 5 6 0 -1.910094 -0.672485 0.721654 6 6 0 -1.111887 -1.460874 -0.256581 7 1 0 0.220732 -1.246270 -1.947470 8 1 0 0.220707 1.246275 -1.947475 9 1 0 -2.531693 1.253153 1.398966 10 1 0 -2.531678 -1.253182 1.398965 11 8 0 -1.273949 2.672458 -0.366121 12 8 0 -1.273913 -2.672472 -0.366121 13 6 0 2.385846 0.000011 -0.658615 14 1 0 2.330582 0.000012 -1.748582 15 1 0 3.451035 0.000014 -0.373829 16 6 0 1.706179 1.154408 0.042863 17 1 0 1.872878 2.195792 -0.210636 18 6 0 1.376649 0.699634 1.331442 19 1 0 1.049073 1.329278 2.151337 20 6 0 1.706186 -1.154389 0.042862 21 1 0 1.872880 -2.195772 -0.210646 22 6 0 1.376648 -0.699622 1.331439 23 1 0 1.049072 -1.329269 2.151331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448456 0.9889842 0.6659481 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.262321453603 -1.332329734879 -2.035370102227 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.262321453603 -1.332329734879 -2.035370102227 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.262321453603 -1.332329734879 -2.035370102227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.262321453603 -1.332329734879 -2.035370102227 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.262333951260 1.332334216707 -2.035367746366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.262333951260 1.332334216707 -2.035367746366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.262333951260 1.332334216707 -2.035367746366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.262333951260 1.332334216707 -2.035367746366 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.101198144539 2.760631815234 -0.484866169094 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.101198144539 2.760631815234 -0.484866169094 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.101198144539 2.760631815234 -0.484866169094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.101198144539 2.760631815234 -0.484866169094 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.609569727063 1.270773071112 1.363728802357 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.609569727063 1.270773071112 1.363728802357 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.609569727063 1.270773071112 1.363728802357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.609569727063 1.270773071112 1.363728802357 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.609553659262 -1.270813241540 1.363727952840 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.609553659262 -1.270813241540 1.363727952840 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.609553659262 -1.270813241540 1.363727952840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.609553659262 -1.270813241540 1.363727952840 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.101161025408 -2.760652546268 -0.484867260814 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.101161025408 -2.760652546268 -0.484867260814 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.101161025408 -2.760652546268 -0.484867260814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.101161025408 -2.760652546268 -0.484867260814 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.417122368200 -2.355109169195 -3.680184359893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.417122368200 -2.355109169195 -3.680184359893 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.417074842333 2.355117627889 -3.680194938875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.417074842333 2.355117627889 -3.680194938875 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.784207204945 2.368115986306 2.643662735018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.784207204945 2.368115986306 2.643662735018 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.784178398454 -2.368171099466 2.643660728392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.784178398454 -2.368171099466 2.643660728392 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.407414443206 5.050214596576 -0.691868477399 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.407414443206 5.050214596576 -0.691868477399 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.407414443206 5.050214596576 -0.691868477399 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.407414443206 5.050214596576 -0.691868477399 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.407346510137 -5.050239615845 -0.691867702848 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.407346510137 -5.050239615845 -0.691867702848 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.407346510137 -5.050239615845 -0.691867702848 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.407346510137 -5.050239615845 -0.691867702848 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 4.508595625587 0.000021040355 -1.244601911534 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 4.508595625587 0.000021040355 -1.244601911534 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 4.508595625587 0.000021040355 -1.244601911534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 4.508595625587 0.000021040355 -1.244601911534 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 4.404161391774 0.000022369810 -3.304340843054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 4.404161391774 0.000022369810 -3.304340843054 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 6.521511813949 0.000025899447 -0.706434929820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 6.521511813949 0.000025899447 -0.706434929820 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.224211932419 2.181514285196 0.080999017758 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 50 SP 3 bf 149 - 152 3.224211932419 2.181514285196 0.080999017758 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 51 SP 1 bf 153 - 156 3.224211932419 2.181514285196 0.080999017758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.224211932419 2.181514285196 0.080999017758 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 3.539225962530 4.149445413692 -0.398043975144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 3.539225962530 4.149445413692 -0.398043975144 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 2.601489019458 1.322117201860 2.516060234091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 56 SP 3 bf 166 - 169 2.601489019458 1.322117201860 2.516060234091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 57 SP 1 bf 170 - 173 2.601489019458 1.322117201860 2.516060234091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 2.601489019458 1.322117201860 2.516060234091 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.982460404523 2.511971404333 4.065437873896 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.982460404523 2.511971404333 4.065437873896 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 3.224224910940 -2.181479122035 0.080996888046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 62 SP 3 bf 183 - 186 3.224224910940 -2.181479122035 0.080996888046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 63 SP 1 bf 187 - 190 3.224224910940 -2.181479122035 0.080996888046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 3.224224910940 -2.181479122035 0.080996888046 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 3.539230338650 -4.149407711326 -0.398062653291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 3.539230338650 -4.149407711326 -0.398062653291 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 2.601487789766 -1.322093040442 2.516054215844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 68 SP 3 bf 200 - 203 2.601487789766 -1.322093040442 2.516054215844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 69 SP 1 bf 204 - 207 2.601487789766 -1.322093040442 2.516054215844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 2.601487789766 -1.322093040442 2.516054215844 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 1.982458205970 -2.511954239136 4.065426279344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 1.982458205970 -2.511954239136 4.065426279344 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867426986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274794688. 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) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 12 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.10D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.06D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S -0.00004 0.00004 0.00144 0.00147 0.00027 2 2S -0.00025 0.00021 -0.00040 -0.00027 0.00120 3 2PX -0.00007 0.00001 -0.00001 0.00016 0.00001 4 2PY 0.00004 0.00009 0.00011 -0.00010 -0.00011 5 2PZ -0.00003 0.00005 -0.00006 -0.00010 0.00007 6 3S 0.00395 -0.00097 0.01098 0.00338 -0.00865 7 3PX -0.00069 0.00050 -0.00294 -0.00152 -0.00176 8 3PY 0.00176 -0.00046 0.00305 0.00028 -0.00245 9 3PZ 0.00156 -0.00080 0.00370 0.00155 -0.00229 10 4XX -0.00002 0.00004 -0.00022 -0.00022 0.00006 11 4YY 0.00003 0.00003 -0.00021 -0.00020 0.00028 12 4ZZ -0.00004 0.00007 -0.00020 -0.00022 0.00020 13 4XY 0.00002 0.00002 -0.00016 -0.00013 -0.00001 14 4XZ -0.00002 0.00004 0.00003 0.00001 -0.00015 15 4YZ 0.00001 0.00002 0.00010 0.00007 -0.00005 16 2 C 1S 0.00004 0.00004 -0.00144 0.00147 -0.00027 17 2S 0.00025 0.00020 0.00040 -0.00027 -0.00121 18 2PX 0.00007 0.00001 0.00001 0.00016 -0.00001 19 2PY 0.00004 -0.00009 0.00011 0.00010 -0.00011 20 2PZ 0.00003 0.00005 0.00006 -0.00010 -0.00007 21 3S -0.00396 -0.00094 -0.01098 0.00340 0.00866 22 3PX 0.00070 0.00049 0.00293 -0.00152 0.00176 23 3PY 0.00176 0.00045 0.00305 -0.00029 -0.00245 24 3PZ -0.00157 -0.00079 -0.00370 0.00156 0.00229 25 4XX 0.00002 0.00004 0.00022 -0.00022 -0.00006 26 4YY -0.00003 0.00003 0.00021 -0.00020 -0.00028 27 4ZZ 0.00004 0.00007 0.00020 -0.00022 -0.00020 28 4XY 0.00002 -0.00002 -0.00016 0.00014 -0.00001 29 4XZ 0.00002 0.00004 -0.00003 0.00001 0.00015 30 4YZ 0.00001 -0.00002 0.00010 -0.00007 -0.00005 31 3 C 1S -0.00007 -0.00002 -0.70167 0.70273 0.00002 32 2S 0.00006 0.00026 -0.03529 0.03477 -0.00001 33 2PX 0.00002 0.00001 -0.00001 0.00000 -0.00022 34 2PY 0.00005 0.00002 -0.00030 0.00042 0.00006 35 2PZ 0.00000 0.00001 -0.00004 0.00004 0.00005 36 3S -0.00070 -0.00180 0.01279 -0.00834 0.00035 37 3PX 0.00069 0.00061 0.00144 -0.00101 -0.00032 38 3PY -0.00558 -0.00371 -0.00998 0.00496 0.00221 39 3PZ 0.00053 0.00015 0.00112 -0.00038 -0.00033 40 4XX -0.00008 -0.00004 0.00638 -0.00656 -0.00015 41 4YY -0.00074 -0.00062 0.00554 -0.00583 -0.00004 42 4ZZ -0.00011 -0.00005 0.00635 -0.00654 -0.00004 43 4XY 0.00009 0.00009 0.00014 -0.00014 0.00003 44 4XZ -0.00006 -0.00001 -0.00002 -0.00009 0.00000 45 4YZ 0.00005 0.00005 0.00008 -0.00009 0.00004 46 4 C 1S 0.00001 0.00002 -0.00148 0.00152 0.00009 47 2S 0.00014 0.00013 0.00036 -0.00024 0.00005 48 2PX -0.00002 0.00001 0.00006 -0.00010 0.00005 49 2PY 0.00003 -0.00009 0.00011 0.00006 0.00002 50 2PZ 0.00002 -0.00001 -0.00008 0.00018 -0.00005 51 3S -0.00338 -0.00022 -0.01125 0.00277 0.00094 52 3PX -0.00128 -0.00056 -0.00388 0.00141 0.00009 53 3PY 0.00166 0.00068 0.00326 -0.00046 -0.00065 54 3PZ 0.00121 0.00057 0.00386 -0.00154 -0.00012 55 4XX -0.00002 0.00001 0.00016 -0.00020 0.00003 56 4YY -0.00009 -0.00003 0.00026 -0.00020 0.00004 57 4ZZ -0.00001 0.00000 0.00025 -0.00024 0.00006 58 4XY -0.00001 0.00000 0.00009 -0.00007 0.00002 59 4XZ 0.00003 0.00005 -0.00004 0.00001 0.00000 60 4YZ 0.00002 -0.00001 -0.00017 0.00015 0.00000 61 5 C 1S -0.00001 0.00002 0.00148 0.00152 -0.00009 62 2S -0.00014 0.00013 -0.00036 -0.00024 -0.00005 63 2PX 0.00002 0.00001 -0.00006 -0.00010 -0.00005 64 2PY 0.00003 0.00009 0.00011 -0.00006 0.00002 65 2PZ -0.00002 -0.00001 0.00008 0.00018 0.00005 66 3S 0.00337 -0.00024 0.01125 0.00275 -0.00094 67 3PX 0.00128 -0.00057 0.00388 0.00141 -0.00009 68 3PY 0.00166 -0.00070 0.00326 0.00045 -0.00065 69 3PZ -0.00121 0.00058 -0.00386 -0.00153 0.00012 70 4XX 0.00002 0.00001 -0.00016 -0.00020 -0.00003 71 4YY 0.00009 -0.00003 -0.00026 -0.00020 -0.00004 72 4ZZ 0.00001 0.00000 -0.00025 -0.00024 -0.00006 73 4XY -0.00001 0.00000 0.00009 0.00007 0.00002 74 4XZ -0.00003 0.00005 0.00004 0.00001 0.00000 75 4YZ 0.00002 0.00001 -0.00017 -0.00015 0.00000 76 6 C 1S 0.00007 -0.00002 0.70287 0.70153 -0.00002 77 2S -0.00006 0.00026 0.03535 0.03471 0.00001 78 2PX -0.00002 0.00001 0.00001 0.00000 0.00022 79 2PY 0.00005 -0.00002 -0.00031 -0.00042 0.00006 80 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 81 3S 0.00069 -0.00181 -0.01280 -0.00832 -0.00035 82 3PX -0.00068 0.00062 -0.00144 -0.00101 0.00032 83 3PY -0.00555 0.00375 -0.00999 -0.00495 0.00220 84 3PZ -0.00053 0.00015 -0.00112 -0.00038 0.00033 85 4XX 0.00008 -0.00005 -0.00639 -0.00655 0.00015 86 4YY 0.00073 -0.00063 -0.00555 -0.00582 0.00004 87 4ZZ 0.00011 -0.00005 -0.00636 -0.00653 0.00004 88 4XY 0.00009 -0.00009 0.00014 0.00014 0.00003 89 4XZ 0.00006 -0.00001 0.00002 -0.00009 0.00000 90 4YZ 0.00005 -0.00005 0.00008 0.00009 0.00004 91 7 H 1S 0.00004 -0.00004 0.00007 0.00005 0.00024 92 2S 0.00054 -0.00035 0.00099 0.00048 -0.00009 93 8 H 1S -0.00004 -0.00004 -0.00007 0.00005 -0.00024 94 2S -0.00054 -0.00035 -0.00099 0.00048 0.00009 95 9 H 1S -0.00007 -0.00005 -0.00014 0.00004 0.00002 96 2S -0.00065 -0.00049 -0.00141 0.00073 0.00006 97 10 H 1S 0.00007 -0.00005 0.00014 0.00004 -0.00002 98 2S 0.00064 -0.00049 0.00141 0.00072 -0.00006 99 11 O 1S 0.70443 0.69939 -0.00008 -0.00002 0.00009 100 2S 0.01780 0.01787 -0.00099 0.00055 0.00039 101 2PX 0.00011 0.00011 0.00002 -0.00002 0.00001 102 2PY -0.00078 -0.00077 -0.00005 0.00003 -0.00004 103 2PZ 0.00007 0.00007 0.00002 -0.00001 -0.00001 104 3S 0.01270 0.01120 0.00709 -0.00385 -0.00252 105 3PX 0.00026 0.00019 0.00024 -0.00012 -0.00013 106 3PY -0.00182 -0.00149 -0.00240 0.00173 0.00064 107 3PZ 0.00016 0.00016 0.00014 -0.00016 -0.00004 108 4XX -0.00604 -0.00586 -0.00069 0.00041 0.00022 109 4YY -0.00560 -0.00547 -0.00009 -0.00010 0.00021 110 4ZZ -0.00604 -0.00587 -0.00069 0.00040 0.00026 111 4XY -0.00007 -0.00006 -0.00007 0.00006 0.00003 112 4XZ 0.00002 0.00001 -0.00004 0.00005 -0.00001 113 4YZ -0.00005 -0.00005 -0.00006 0.00006 0.00001 114 12 O 1S -0.69934 0.70447 0.00008 -0.00002 -0.00009 115 2S -0.01767 0.01800 0.00100 0.00055 -0.00039 116 2PX -0.00011 0.00011 -0.00002 -0.00002 -0.00001 117 2PY -0.00078 0.00078 -0.00005 -0.00003 -0.00004 118 2PZ -0.00007 0.00007 -0.00002 -0.00001 0.00001 119 3S -0.01261 0.01129 -0.00710 -0.00384 0.00251 120 3PX -0.00026 0.00019 -0.00024 -0.00012 0.00013 121 3PY -0.00181 0.00150 -0.00240 -0.00173 0.00064 122 3PZ -0.00016 0.00016 -0.00014 -0.00016 0.00004 123 4XX 0.00599 -0.00591 0.00069 0.00040 -0.00022 124 4YY 0.00556 -0.00551 0.00009 -0.00010 -0.00021 125 4ZZ 0.00600 -0.00591 0.00069 0.00040 -0.00026 126 4XY -0.00007 0.00006 -0.00007 -0.00006 0.00003 127 4XZ -0.00002 0.00001 0.00004 0.00005 0.00001 128 4YZ -0.00004 0.00005 -0.00006 -0.00006 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00002 130 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 131 2PX 0.00000 0.00001 0.00000 -0.00006 0.00000 132 2PY -0.00003 0.00000 -0.00008 0.00000 0.00029 133 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 134 3S 0.00000 -0.00045 0.00000 0.00162 0.00001 135 3PX 0.00000 0.00024 0.00000 -0.00043 0.00000 136 3PY 0.00002 0.00000 -0.00020 0.00000 0.00296 137 3PZ 0.00000 -0.00012 0.00000 0.00090 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 139 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 140 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 141 4XY 0.00000 0.00000 0.00003 0.00000 0.00007 142 4XZ 0.00000 0.00001 0.00000 -0.00003 0.00000 143 4YZ 0.00000 0.00000 -0.00005 0.00000 -0.00012 144 14 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 145 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 146 15 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 147 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 148 16 C 1S -0.00003 -0.00003 0.00005 0.00001 0.70325 149 2S -0.00016 -0.00011 -0.00009 0.00011 0.03646 150 2PX 0.00000 0.00003 -0.00015 0.00007 -0.00022 151 2PY 0.00000 0.00002 0.00001 -0.00008 -0.00053 152 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 153 3S 0.00102 0.00069 0.00181 -0.00128 -0.01958 154 3PX -0.00030 -0.00015 -0.00013 -0.00025 0.00184 155 3PY -0.00033 -0.00033 -0.00117 0.00127 0.00608 156 3PZ 0.00029 0.00010 0.00074 -0.00041 -0.00147 157 4XX -0.00001 -0.00003 0.00010 0.00001 -0.00610 158 4YY -0.00004 -0.00005 0.00007 -0.00004 -0.00607 159 4ZZ -0.00004 -0.00004 0.00007 -0.00003 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0.00406 0.02069 201 2PX 0.01316 -0.00217 0.02271 -0.00082 0.00789 202 2PY 0.01579 0.00168 0.00031 0.00371 0.00729 203 2PZ 0.05877 0.03843 0.00528 0.00550 0.01017 204 3S 0.01543 -0.01513 0.00330 0.00321 -0.00618 205 3PX 0.00625 -0.00737 0.03830 -0.00112 0.00660 206 3PY 0.01037 -0.00026 -0.00022 0.00560 0.00815 207 3PZ 0.00456 0.01726 0.00581 0.00218 0.00000 208 4XX -0.00056 -0.00071 -0.00017 -0.00016 0.00005 209 4YY -0.00121 -0.00131 -0.00012 -0.00026 -0.00115 210 4ZZ 0.00018 0.00268 0.00047 0.00040 -0.00031 211 4XY 0.00018 0.00006 0.00012 -0.00003 0.00007 212 4XZ 0.00045 0.00003 0.00074 0.00001 0.00007 213 4YZ 0.00124 0.00052 0.00002 0.00020 0.00011 214 23 H 1S -0.00053 -0.00356 -0.00012 0.00012 -0.00402 215 2S -0.00874 -0.01422 -0.00025 0.00028 -0.01517 191 192 193 194 195 191 4XX 0.00124 192 4YY -0.00012 0.00176 193 4ZZ 0.00008 -0.00030 0.00137 194 4XY 0.00000 0.00000 0.00000 0.00058 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00073 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S -0.00092 0.00591 -0.00122 0.00049 0.00000 198 2S -0.00154 0.00505 -0.00229 0.00010 0.00000 199 22 C 1S 0.00001 0.00001 -0.00018 0.00000 -0.00003 200 2S -0.00044 -0.00062 0.00269 0.00005 0.00029 201 2PX 0.00004 -0.00012 0.00089 0.00011 0.00120 202 2PY -0.00008 0.00003 0.00104 0.00004 0.00006 203 2PZ -0.00092 -0.00097 0.00035 0.00019 0.00048 204 3S 0.00008 -0.00245 0.00345 0.00000 0.00009 205 3PX -0.00014 -0.00020 0.00070 0.00009 0.00104 206 3PY -0.00022 -0.00021 0.00061 -0.00001 -0.00001 207 3PZ -0.00007 -0.00103 -0.00014 0.00002 0.00006 208 4XX 0.00001 0.00001 -0.00005 0.00000 0.00001 209 4YY 0.00000 0.00003 -0.00006 0.00000 -0.00001 210 4ZZ -0.00003 -0.00007 -0.00001 -0.00002 0.00004 211 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00002 212 4XZ 0.00001 0.00000 0.00004 0.00002 0.00000 213 4YZ -0.00003 0.00000 -0.00003 -0.00001 -0.00002 214 23 H 1S 0.00000 0.00000 0.00004 0.00000 0.00001 215 2S 0.00017 -0.00004 0.00008 0.00001 0.00004 196 197 198 199 200 196 4YZ 0.00098 197 21 H 1S 0.00079 0.21366 198 2S 0.00016 0.10180 0.13512 199 22 C 1S -0.00007 0.00000 0.00014 2.05355 200 2S 0.00078 -0.00014 -0.00200 -0.01405 0.33134 201 2PX 0.00021 -0.00001 -0.00025 0.00000 0.00000 202 2PY 0.00058 -0.00026 -0.00411 0.00000 0.00000 203 2PZ 0.00146 -0.00029 -0.00318 0.00000 0.00000 204 3S 0.00013 -0.00387 -0.01442 -0.03075 0.20797 205 3PX 0.00002 -0.00017 -0.00048 0.00000 0.00000 206 3PY 0.00013 -0.00014 -0.00127 0.00000 0.00000 207 3PZ 0.00005 -0.00259 -0.00700 0.00000 0.00000 208 4XX -0.00002 0.00000 0.00006 -0.00094 -0.00993 209 4YY -0.00001 0.00004 0.00060 -0.00138 -0.00170 210 4ZZ -0.00010 -0.00002 -0.00047 -0.00144 -0.00082 211 4XY -0.00001 0.00001 0.00004 0.00000 0.00000 212 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 213 4YZ -0.00005 0.00005 0.00013 0.00000 0.00000 214 23 H 1S 0.00001 0.00000 -0.00042 -0.00210 0.03245 215 2S 0.00005 -0.00043 -0.00259 -0.00123 0.01135 201 202 203 204 205 201 2PX 0.34555 202 2PY 0.00000 0.41953 203 2PZ 0.00000 0.00000 0.40631 204 3S 0.00000 0.00000 0.00000 0.27303 205 3PX 0.12410 0.00000 0.00000 0.00000 0.14492 206 3PY 0.00000 0.07766 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.06668 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00657 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00100 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00894 0.03340 0.05676 0.05004 0.00425 215 2S 0.00564 0.01988 0.03529 0.04215 0.00410 206 207 208 209 210 206 3PY 0.05522 207 3PZ 0.00000 0.05198 208 4XX 0.00000 0.00000 0.00081 209 4YY 0.00000 0.00000 0.00005 0.00114 210 4ZZ 0.00000 0.00000 0.00004 -0.00019 0.00117 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.01354 0.02227 -0.00061 -0.00032 0.00152 215 2S 0.00976 0.01658 -0.00024 -0.00030 0.00187 211 212 213 214 215 211 4XY 0.00072 212 4XZ 0.00000 0.00063 213 4YZ 0.00000 0.00000 0.00146 214 23 H 1S 0.00054 0.00077 0.00336 0.21460 215 2S 0.00012 0.00012 0.00070 0.10561 0.14180 Gross orbital populations: 1 1 1 C 1S 1.99265 2 2S 0.69839 3 2PX 0.62189 4 2PY 0.75043 5 2PZ 0.67904 6 3S 0.61000 7 3PX 0.34937 8 3PY 0.19043 9 3PZ 0.32533 10 4XX -0.01394 11 4YY 0.00199 12 4ZZ -0.00315 13 4XY 0.00813 14 4XZ 0.00515 15 4YZ 0.01023 16 2 C 1S 1.99265 17 2S 0.69839 18 2PX 0.62189 19 2PY 0.75043 20 2PZ 0.67904 21 3S 0.61000 22 3PX 0.34937 23 3PY 0.19043 24 3PZ 0.32533 25 4XX -0.01394 26 4YY 0.00199 27 4ZZ -0.00315 28 4XY 0.00813 29 4XZ 0.00515 30 4YZ 0.01023 31 3 C 1S 1.99236 32 2S 0.72875 33 2PX 0.61526 34 2PY 0.73578 35 2PZ 0.62335 36 3S 0.38550 37 3PX 0.18927 38 3PY 0.02557 39 3PZ 0.19158 40 4XX -0.01461 41 4YY 0.01115 42 4ZZ -0.01501 43 4XY 0.02782 44 4XZ 0.00550 45 4YZ 0.02903 46 4 C 1S 1.99200 47 2S 0.71655 48 2PX 0.62442 49 2PY 0.78442 50 2PZ 0.64986 51 3S 0.56622 52 3PX 0.33327 53 3PY 0.17895 54 3PZ 0.31250 55 4XX -0.01214 56 4YY 0.00405 57 4ZZ -0.00796 58 4XY 0.00933 59 4XZ 0.00495 60 4YZ 0.01073 61 5 C 1S 1.99200 62 2S 0.71655 63 2PX 0.62442 64 2PY 0.78442 65 2PZ 0.64986 66 3S 0.56622 67 3PX 0.33327 68 3PY 0.17895 69 3PZ 0.31250 70 4XX -0.01214 71 4YY 0.00405 72 4ZZ -0.00796 73 4XY 0.00933 74 4XZ 0.00495 75 4YZ 0.01073 76 6 C 1S 1.99236 77 2S 0.72875 78 2PX 0.61526 79 2PY 0.73578 80 2PZ 0.62335 81 3S 0.38550 82 3PX 0.18927 83 3PY 0.02557 84 3PZ 0.19158 85 4XX -0.01461 86 4YY 0.01115 87 4ZZ -0.01501 88 4XY 0.02782 89 4XZ 0.00550 90 4YZ 0.02903 91 7 H 1S 0.52751 92 2S 0.30777 93 8 H 1S 0.52751 94 2S 0.30777 95 9 H 1S 0.52756 96 2S 0.31305 97 10 H 1S 0.52756 98 2S 0.31305 99 11 O 1S 1.99242 100 2S 0.90551 101 2PX 0.96435 102 2PY 0.91600 103 2PZ 0.98051 104 3S 1.06347 105 3PX 0.61538 106 3PY 0.44693 107 3PZ 0.62244 108 4XX -0.01269 109 4YY -0.00044 110 4ZZ -0.01312 111 4XY 0.00848 112 4XZ 0.00037 113 4YZ 0.00830 114 12 O 1S 1.99242 115 2S 0.90551 116 2PX 0.96435 117 2PY 0.91600 118 2PZ 0.98051 119 3S 1.06347 120 3PX 0.61538 121 3PY 0.44693 122 3PZ 0.62244 123 4XX -0.01269 124 4YY -0.00044 125 4ZZ -0.01312 126 4XY 0.00848 127 4XZ 0.00037 128 4YZ 0.00830 129 13 C 1S 1.99219 130 2S 0.68736 131 2PX 0.70947 132 2PY 0.67630 133 2PZ 0.73161 134 3S 0.59368 135 3PX 0.30498 136 3PY 0.25590 137 3PZ 0.31517 138 4XX 0.00525 139 4YY -0.00779 140 4ZZ 0.01084 141 4XY 0.00793 142 4XZ 0.00477 143 4YZ 0.00798 144 14 H 1S 0.52976 145 2S 0.31096 146 15 H 1S 0.51761 147 2S 0.30193 148 16 C 1S 1.99271 149 2S 0.71001 150 2PX 0.54597 151 2PY 0.74831 152 2PZ 0.71116 153 3S 0.61536 154 3PX 0.33511 155 3PY 0.22953 156 3PZ 0.24789 157 4XX -0.01841 158 4YY 0.01452 159 4ZZ -0.00571 160 4XY 0.00494 161 4XZ 0.00606 162 4YZ 0.00899 163 17 H 1S 0.52721 164 2S 0.30806 165 18 C 1S 1.99201 166 2S 0.71237 167 2PX 0.58844 168 2PY 0.75286 169 2PZ 0.72758 170 3S 0.51855 171 3PX 0.39831 172 3PY 0.20190 173 3PZ 0.19125 174 4XX -0.02110 175 4YY 0.00270 176 4ZZ 0.00506 177 4XY 0.00594 178 4XZ 0.00490 179 4YZ 0.01261 180 19 H 1S 0.52868 181 2S 0.32008 182 20 C 1S 1.99271 183 2S 0.71001 184 2PX 0.54597 185 2PY 0.74831 186 2PZ 0.71116 187 3S 0.61536 188 3PX 0.33511 189 3PY 0.22953 190 3PZ 0.24789 191 4XX -0.01841 192 4YY 0.01452 193 4ZZ -0.00571 194 4XY 0.00494 195 4XZ 0.00606 196 4YZ 0.00899 197 21 H 1S 0.52721 198 2S 0.30806 199 22 C 1S 1.99201 200 2S 0.71237 201 2PX 0.58844 202 2PY 0.75286 203 2PZ 0.72758 204 3S 0.51855 205 3PX 0.39831 206 3PY 0.20190 207 3PZ 0.19125 208 4XX -0.02110 209 4YY 0.00270 210 4ZZ 0.00506 211 4XY 0.00594 212 4XZ 0.00490 213 4YZ 0.01261 214 23 H 1S 0.52868 215 2S 0.32008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440538 0.298380 -0.005437 -0.001273 -0.112898 0.353402 2 C 0.298380 5.440536 0.353401 -0.112898 -0.001274 -0.005437 3 C -0.005437 0.353401 4.384215 0.370909 -0.013093 -0.016945 4 C -0.001273 -0.112898 0.370909 5.250492 0.418629 -0.013093 5 C -0.112898 -0.001274 -0.013093 0.418629 5.250492 0.370909 6 C 0.353402 -0.005437 -0.016945 -0.013093 0.370909 4.384214 7 H 0.343348 -0.033389 0.002153 -0.000511 0.006578 -0.027287 8 H -0.033389 0.343348 -0.027287 0.006578 -0.000511 0.002153 9 H -0.000725 0.007115 -0.031799 0.341332 -0.035023 0.003231 10 H 0.007115 -0.000725 0.003231 -0.035023 0.341332 -0.031799 11 O 0.005149 -0.072884 0.521194 -0.067772 0.005855 -0.000098 12 O -0.072884 0.005149 -0.000098 0.005855 -0.067772 0.521194 13 C -0.026552 -0.026552 0.001508 0.000121 0.000121 0.001508 14 H -0.002932 -0.002933 0.000334 -0.000006 -0.000006 0.000334 15 H 0.003419 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 16 C -0.030004 0.104989 -0.003648 -0.001226 -0.001294 -0.000585 17 H 0.001992 -0.014860 -0.001178 0.000093 -0.000030 -0.000005 18 C -0.028236 -0.002852 -0.005183 0.004816 0.000804 -0.001259 19 H -0.000308 -0.000038 0.000956 0.000540 0.000129 -0.000054 20 C 0.104988 -0.030005 -0.000585 -0.001294 -0.001227 -0.003648 21 H -0.014861 0.001992 -0.000005 -0.000030 0.000093 -0.001178 22 C -0.002852 -0.028236 -0.001259 0.000805 0.004816 -0.005183 23 H -0.000038 -0.000308 -0.000054 0.000129 0.000540 0.000956 7 8 9 10 11 12 1 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 2 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 3 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 4 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 5 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 6 C -0.027287 0.002153 0.003231 -0.031799 -0.000098 0.521194 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561666 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104011 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 15 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 16 C 0.000560 -0.008524 -0.000037 0.000009 -0.003073 -0.000009 17 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 18 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 19 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 20 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 21 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 22 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 23 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 13 14 15 16 17 18 1 C -0.026552 -0.002932 0.003419 -0.030004 0.001992 -0.028236 2 C -0.026552 -0.002933 0.003419 0.104989 -0.014860 -0.002852 3 C 0.001508 0.000334 -0.000029 -0.003648 -0.001178 -0.005183 4 C 0.000121 -0.000006 -0.000002 -0.001226 0.000093 0.004816 5 C 0.000121 -0.000006 -0.000002 -0.001294 -0.000030 0.000804 6 C 0.001508 0.000334 -0.000029 -0.000585 -0.000005 -0.001259 7 H -0.003129 0.001509 0.000053 0.000560 -0.000070 0.000592 8 H -0.003129 0.001509 0.000053 -0.008524 -0.000165 0.000742 9 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 10 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 11 O 0.000126 0.000000 -0.000001 -0.003073 0.002478 -0.001457 12 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000091 13 C 5.117049 0.368122 0.344235 0.361801 -0.039364 -0.067752 14 H 0.368122 0.566598 -0.031425 -0.034352 -0.001140 0.005414 15 H 0.344235 -0.031425 0.557172 -0.026297 0.000077 -0.002228 16 C 0.361801 -0.034352 -0.026297 5.066763 0.366381 0.518831 17 H -0.039364 -0.001140 0.000077 0.366381 0.552391 -0.039634 18 C -0.067752 0.005414 -0.002228 0.518831 -0.039634 4.903749 19 H 0.006373 -0.000115 -0.000212 -0.049441 -0.003435 0.370581 20 C 0.361802 -0.034352 -0.026297 -0.072732 0.004904 -0.052843 21 H -0.039364 -0.001140 0.000077 0.004904 -0.000131 0.007082 22 C -0.067753 0.005414 -0.002228 -0.052842 0.007082 0.529001 23 H 0.006373 -0.000115 -0.000212 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C -0.000308 0.104988 -0.014861 -0.002852 -0.000038 2 C -0.000038 -0.030005 0.001992 -0.028236 -0.000308 3 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 4 C 0.000540 -0.001294 -0.000030 0.000805 0.000129 5 C 0.000129 -0.001227 0.000093 0.004816 0.000540 6 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 7 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 8 H -0.000049 0.000560 -0.000070 0.000592 0.000005 9 H 0.000064 0.000009 0.000000 0.000056 -0.000001 10 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 11 O 0.000040 -0.000009 0.000000 0.000091 0.000000 12 O 0.000000 -0.003074 0.002478 -0.001457 0.000040 13 C 0.006373 0.361802 -0.039364 -0.067753 0.006373 14 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 15 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 16 C -0.049441 -0.072732 0.004904 -0.052842 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052843 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066764 0.366381 0.518832 -0.049442 21 H -0.000109 0.366381 0.552390 -0.039634 -0.003435 22 C -0.046843 0.518832 -0.039634 4.903746 0.370581 23 H -0.003208 -0.049442 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C -0.225939 2 C -0.225938 3 C 0.468699 4 C -0.167170 5 C -0.167171 6 C 0.468700 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497918 13 C -0.295671 14 H 0.159278 15 H 0.180460 16 C -0.146425 17 H 0.164723 18 C -0.093365 19 H 0.151246 20 C -0.146425 21 H 0.164724 22 C -0.093364 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061215 2 C -0.061215 3 C 0.468699 4 C -0.007782 5 C -0.007782 6 C 0.468700 11 O -0.497917 12 O -0.497918 13 C 0.044067 16 C 0.018298 18 C 0.057881 20 C 0.018299 22 C 0.057882 APT charges: 1 1 C -0.163495 2 C -0.163490 3 C 0.793349 4 C -0.074232 5 C -0.074232 6 C 0.793351 7 H 0.013764 8 H 0.013763 9 H 0.027416 10 H 0.027416 11 O -0.689575 12 O -0.689576 13 C -0.011957 14 H 0.008593 15 H -0.005284 16 C 0.124161 17 H 0.016031 18 C -0.101141 19 H 0.058043 20 C 0.124159 21 H 0.016033 22 C -0.101140 23 H 0.058043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.149731 2 C -0.149727 3 C 0.793349 4 C -0.046816 5 C -0.046816 6 C 0.793351 11 O -0.689575 12 O -0.689576 13 C -0.008648 16 C 0.140192 18 C -0.043098 20 C 0.140192 22 C -0.043097 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0005 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0004 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9892 YYYY= -1090.7891 ZZZZ= -386.0637 XXXY= 0.0006 XXXZ= -34.4032 YYYX= 0.0007 YYYZ= -0.0001 ZZZX= -7.6173 ZZZY= -0.0001 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0001 YYXZ= -16.1756 ZZXY= -0.0001 N-N= 7.762867426986D+02 E-N=-2.891328861927D+03 KE= 5.702169987740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025287 2 O -19.132684 29.027020 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213864 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660283 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187496 32 O -0.417005 2.128804 33 O -0.407498 1.353669 34 O -0.406957 1.311343 35 O -0.400059 1.633183 36 O -0.395699 1.353828 37 O -0.393202 1.495936 38 O -0.390813 1.748593 39 O -0.378756 1.566619 40 O -0.372115 1.423884 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592618 44 O -0.254001 1.804140 45 O -0.251416 1.980418 46 O -0.241143 2.008770 47 V -0.090796 1.805109 48 V -0.037407 1.483854 49 V -0.021621 1.392540 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184665 59 V 0.159623 1.496464 60 V 0.173768 1.333280 61 V 0.174876 1.295631 62 V 0.196985 1.530974 63 V 0.198690 1.664814 64 V 0.206719 1.324331 65 V 0.219136 1.582710 66 V 0.252732 1.680444 67 V 0.269476 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935738 70 V 0.335721 1.539317 71 V 0.345348 2.189864 72 V 0.361944 2.304299 73 V 0.379294 1.639520 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547859 2.193095 83 V 0.561385 2.008997 84 V 0.566987 2.075031 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120978 89 V 0.649024 2.522773 90 V 0.656911 2.583014 91 V 0.664585 3.131464 92 V 0.675697 2.673754 93 V 0.692453 2.480182 94 V 0.724763 2.442885 95 V 0.728627 2.462212 96 V 0.745670 2.505153 97 V 0.750020 2.587637 98 V 0.768379 2.422718 99 V 0.792238 2.601135 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825083 103 V 0.826042 2.567084 104 V 0.826845 2.690116 105 V 0.839276 2.810817 106 V 0.842470 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677261 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467206 112 V 0.923460 2.539044 113 V 0.928624 2.452586 114 V 0.949060 2.710452 115 V 0.958531 2.419579 116 V 0.968060 2.616391 117 V 0.992044 2.807890 118 V 1.015221 2.381595 119 V 1.046394 3.018595 120 V 1.057888 2.983835 121 V 1.069808 2.755984 122 V 1.092671 2.428658 123 V 1.124894 3.029815 124 V 1.147136 2.334646 125 V 1.181472 2.455759 126 V 1.209170 2.415008 127 V 1.223885 2.486016 128 V 1.233204 2.544753 129 V 1.274250 2.459924 130 V 1.283297 2.411000 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603383 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714486 140 V 1.522515 2.877140 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945705 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922222 151 V 1.845105 3.083814 152 V 1.847203 3.289834 153 V 1.859490 3.252024 154 V 1.890062 3.198341 155 V 1.902547 3.164890 156 V 1.910443 3.312275 157 V 1.919812 3.029873 158 V 1.925173 3.385684 159 V 1.942458 3.435197 160 V 1.983066 3.607423 161 V 1.985866 3.369964 162 V 2.024510 3.655177 163 V 2.042208 3.471548 164 V 2.052205 3.533028 165 V 2.082743 3.426872 166 V 2.098585 3.496932 167 V 2.105076 3.475089 168 V 2.114880 3.611828 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204498 3.613988 172 V 2.217570 3.544399 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648777 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344102 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471261 3.860358 183 V 2.507147 4.166219 184 V 2.572421 4.088744 185 V 2.579768 4.024916 186 V 2.597398 3.867443 187 V 2.628700 4.144973 188 V 2.628834 4.574867 189 V 2.634120 4.187866 190 V 2.655790 4.452510 191 V 2.668950 4.212014 192 V 2.680993 4.189324 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763392 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016215 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993183 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510133 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443003 210 V 4.365538 10.632069 211 V 4.524756 10.466125 212 V 4.544553 10.816242 213 V 4.638157 10.713852 214 V 4.662114 11.232238 215 V 4.945224 11.803387 Total kinetic energy from orbitals= 5.702169987740D+02 Exact polarizability: 119.753 0.000 136.314 -3.580 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 10.929 0.000 172.800 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 --- -439.7982 -0.0008 -0.0008 -0.0007 3.4870 5.1844 Low frequencies --- 8.6011 83.5664 101.0797 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535793 13.4207225 18.0041778 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 -- -439.7982 83.5658 101.0790 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 -0.01 2 6 0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 -0.01 3 6 0.05 0.02 0.02 0.04 -0.05 0.08 0.01 0.03 0.03 4 6 0.00 0.00 -0.02 0.02 -0.08 0.04 -0.25 0.00 -0.20 5 6 0.00 0.00 -0.02 -0.02 -0.08 -0.04 -0.25 0.00 -0.20 6 6 0.05 -0.02 0.02 -0.04 -0.05 -0.08 0.01 -0.03 0.03 7 1 -0.10 0.05 -0.03 0.06 -0.02 0.02 -0.03 -0.01 0.00 8 1 -0.10 -0.05 -0.03 -0.06 -0.02 -0.02 -0.03 0.01 0.00 9 1 -0.04 -0.01 -0.06 0.04 -0.10 0.07 -0.37 0.00 -0.31 10 1 -0.04 0.01 -0.06 -0.04 -0.10 -0.07 -0.37 0.00 -0.31 11 8 -0.02 0.00 -0.01 0.10 -0.03 0.18 0.26 0.08 0.26 12 8 -0.02 0.00 -0.01 -0.10 -0.03 -0.18 0.26 -0.08 0.26 13 6 -0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 -0.06 14 1 0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 -0.06 15 1 -0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 -0.07 16 6 -0.35 -0.05 -0.24 0.03 0.02 -0.18 -0.02 0.00 -0.05 17 1 -0.13 -0.04 -0.08 0.07 -0.02 -0.33 -0.04 0.00 -0.06 18 6 -0.02 -0.07 0.02 0.02 0.22 -0.10 0.00 0.00 -0.05 19 1 0.11 -0.03 0.04 0.04 0.36 -0.20 0.00 0.00 -0.05 20 6 -0.35 0.05 -0.24 -0.03 0.02 0.18 -0.02 0.00 -0.05 21 1 -0.13 0.04 -0.08 -0.07 -0.02 0.33 -0.04 0.00 -0.06 22 6 -0.02 0.07 0.02 -0.02 0.22 0.10 0.00 0.00 -0.05 23 1 0.11 0.03 0.04 -0.04 0.36 0.20 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 126.9652 132.7618 185.4198 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.04 0.00 -0.14 -0.11 0.13 -0.12 2 6 0.03 -0.09 0.01 -0.04 0.00 -0.14 0.11 0.13 0.12 3 6 0.06 -0.03 0.00 0.08 0.01 -0.02 -0.05 0.09 0.06 4 6 0.02 0.02 0.00 0.21 0.00 0.08 -0.02 0.05 0.04 5 6 -0.02 0.02 0.00 0.21 0.00 0.08 0.02 0.05 -0.04 6 6 -0.06 -0.03 0.00 0.08 -0.01 -0.02 0.05 0.09 -0.06 7 1 -0.01 -0.11 0.02 -0.05 -0.01 -0.14 -0.02 0.17 -0.10 8 1 0.01 -0.11 -0.02 -0.05 0.01 -0.14 0.02 0.17 0.10 9 1 0.04 0.05 -0.01 0.31 0.00 0.18 -0.04 0.00 0.06 10 1 -0.04 0.05 0.01 0.31 0.00 0.18 0.04 0.00 -0.06 11 8 0.19 -0.01 0.01 0.14 0.03 0.07 -0.17 0.06 -0.02 12 8 -0.19 -0.01 -0.01 0.14 -0.03 0.07 0.17 0.06 0.02 13 6 0.00 0.17 0.00 -0.06 0.00 0.06 0.00 -0.19 0.00 14 1 0.00 0.13 0.00 0.05 0.00 0.05 0.00 -0.38 0.00 15 1 0.00 0.40 0.00 -0.09 0.00 0.16 0.00 0.10 0.00 16 6 -0.25 0.04 -0.02 -0.13 0.00 -0.01 -0.22 -0.17 -0.18 17 1 -0.41 0.07 0.02 -0.12 0.00 0.00 -0.13 -0.19 -0.20 18 6 -0.14 -0.03 0.00 -0.26 0.00 -0.04 -0.08 -0.06 -0.08 19 1 -0.25 -0.10 0.00 -0.35 0.00 -0.08 -0.14 0.00 -0.16 20 6 0.25 0.04 0.02 -0.13 0.00 -0.01 0.22 -0.17 0.18 21 1 0.41 0.07 -0.02 -0.12 0.00 0.00 0.13 -0.19 0.20 22 6 0.14 -0.03 0.00 -0.26 0.00 -0.04 0.08 -0.06 0.08 23 1 0.25 -0.10 0.00 -0.35 0.00 -0.08 0.14 0.00 0.16 7 8 9 A A A Frequencies -- 273.0475 284.5223 403.1471 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 2 6 0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 3 6 0.13 -0.01 0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 4 6 0.25 0.01 0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 5 6 -0.25 0.01 -0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 6 6 -0.13 -0.01 -0.08 0.00 0.02 0.05 0.01 0.05 0.11 7 1 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 8 1 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.06 0.01 0.20 9 1 0.45 0.03 0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 10 1 -0.45 0.03 -0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 11 8 -0.07 -0.05 -0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 12 8 0.07 -0.05 0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 13 6 0.00 0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 14 1 0.00 0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 15 1 0.00 0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 16 6 0.00 0.03 0.01 0.14 0.00 -0.06 0.04 0.01 0.01 17 1 0.00 0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 18 6 0.01 0.02 0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 19 1 0.03 0.01 0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 20 6 0.00 0.03 -0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 21 1 0.00 0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 22 6 -0.01 0.02 -0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 23 1 -0.03 0.01 -0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 10 11 12 A A A Frequencies -- 436.0789 455.7280 472.8266 Red. masses -- 5.2222 9.5947 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 0.24 -0.12 -0.04 0.18 -0.08 0.01 -0.05 2 6 -0.22 -0.05 -0.24 -0.12 0.04 0.18 -0.08 -0.01 -0.05 3 6 -0.05 0.05 -0.09 -0.07 0.34 0.00 -0.06 -0.03 -0.01 4 6 0.09 0.07 0.03 0.08 0.04 -0.04 -0.05 0.00 0.06 5 6 -0.09 0.07 -0.03 0.08 -0.04 -0.04 -0.05 0.00 0.06 6 6 0.05 0.05 0.09 -0.07 -0.34 0.00 -0.06 0.03 -0.01 7 1 0.19 -0.19 0.32 -0.04 0.18 0.07 -0.15 -0.01 -0.07 8 1 -0.19 -0.19 -0.32 -0.04 -0.18 0.07 -0.15 0.01 -0.07 9 1 0.18 0.13 0.06 0.11 -0.19 0.20 0.02 0.02 0.12 10 1 -0.18 0.13 -0.06 0.11 0.19 0.20 0.02 -0.02 0.12 11 8 -0.08 0.07 0.12 0.00 0.38 -0.10 0.06 -0.02 -0.04 12 8 0.08 0.07 -0.12 0.00 -0.38 -0.10 0.06 0.02 -0.04 13 6 0.00 -0.06 0.00 0.10 0.00 0.03 0.15 0.00 0.13 14 1 0.00 -0.07 0.00 0.18 0.00 0.02 0.58 0.00 0.11 15 1 0.00 -0.05 0.00 0.07 0.00 0.11 0.02 0.00 0.60 16 6 -0.01 -0.06 -0.01 0.05 0.00 -0.02 -0.07 -0.01 -0.05 17 1 -0.09 -0.05 -0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 18 6 -0.11 -0.05 -0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 19 1 -0.25 -0.05 -0.10 -0.07 0.00 -0.05 0.18 -0.01 0.05 20 6 0.01 -0.06 0.01 0.05 0.00 -0.02 -0.07 0.01 -0.05 21 1 0.09 -0.05 0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 22 6 0.11 -0.05 0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 23 1 0.25 -0.05 0.10 -0.07 0.00 -0.05 0.18 0.01 0.05 13 14 15 A A A Frequencies -- 477.8558 569.7953 585.8130 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1605 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.08 -0.04 0.06 -0.02 -0.05 0.00 -0.04 2 6 -0.22 -0.06 0.08 0.04 0.06 0.02 -0.05 0.00 -0.04 3 6 -0.15 0.02 0.16 0.04 0.00 0.01 0.16 0.04 0.14 4 6 -0.11 0.05 0.18 0.00 -0.05 -0.02 0.03 0.00 -0.01 5 6 0.11 0.05 -0.18 0.00 -0.05 0.02 0.03 0.00 -0.01 6 6 0.15 0.02 -0.16 -0.04 0.00 -0.01 0.16 -0.04 0.14 7 1 0.32 0.12 -0.15 -0.09 0.11 -0.07 -0.19 0.02 -0.11 8 1 -0.32 0.12 0.15 0.09 0.11 0.07 -0.19 -0.02 -0.11 9 1 -0.19 -0.19 0.32 -0.01 -0.06 -0.02 -0.45 -0.03 -0.42 10 1 0.19 -0.19 -0.32 0.01 -0.06 0.02 -0.45 0.03 -0.42 11 8 0.09 0.03 -0.11 0.02 -0.01 -0.04 -0.04 0.00 -0.04 12 8 -0.09 0.03 0.11 -0.02 -0.01 0.04 -0.04 0.00 -0.04 13 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 0.02 14 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.08 0.00 0.02 15 1 0.00 -0.05 0.00 0.00 -0.27 0.00 -0.04 0.00 0.12 16 6 0.03 -0.01 0.00 0.13 0.02 0.05 -0.02 0.00 -0.01 17 1 -0.02 -0.02 -0.03 0.11 0.02 0.05 -0.04 0.00 -0.02 18 6 -0.02 0.00 -0.02 -0.23 0.01 -0.07 0.01 0.00 0.00 19 1 -0.05 0.01 -0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 20 6 -0.03 -0.01 0.00 -0.13 0.02 -0.05 -0.02 0.00 -0.01 21 1 0.02 -0.02 0.03 -0.11 0.02 -0.05 -0.04 0.00 -0.02 22 6 0.02 0.00 0.02 0.23 0.01 0.07 0.01 0.00 0.00 23 1 0.05 0.01 0.04 0.54 0.00 0.19 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 630.0223 761.8222 776.1388 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 2 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 3 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 4 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 5 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 6 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 7 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.33 0.06 8 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 9 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 10 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 11 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 12 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 13 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 14 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 15 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 16 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 17 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 18 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 19 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 20 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 21 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 22 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 23 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 19 20 21 A A A Frequencies -- 777.4047 792.6485 808.2607 Red. masses -- 1.9716 6.5843 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3733 0.6098 25.4899 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.05 0.10 -0.05 0.11 -0.05 0.00 0.05 2 6 0.07 0.02 -0.05 -0.10 -0.05 -0.11 -0.05 0.00 0.05 3 6 0.00 0.03 0.00 0.32 0.10 0.26 0.00 -0.03 0.02 4 6 -0.05 0.01 0.06 -0.11 -0.07 -0.12 0.03 -0.01 -0.08 5 6 -0.05 -0.01 0.06 0.11 -0.07 0.12 0.03 0.01 -0.08 6 6 0.00 -0.03 0.00 -0.32 0.10 -0.26 0.00 0.03 0.02 7 1 0.07 -0.05 -0.03 0.12 -0.06 0.13 -0.38 0.08 -0.14 8 1 0.07 0.05 -0.03 -0.12 -0.06 -0.13 -0.38 -0.08 -0.14 9 1 -0.03 0.04 0.07 -0.26 -0.13 -0.21 0.17 -0.04 0.07 10 1 -0.03 -0.04 0.07 0.26 -0.13 0.21 0.17 0.04 0.07 11 8 0.00 0.03 0.00 -0.08 0.04 -0.06 0.01 -0.04 0.00 12 8 0.00 -0.03 0.00 0.08 0.04 0.06 0.01 0.04 0.00 13 6 -0.15 0.00 0.07 0.00 0.02 0.00 0.04 0.00 -0.04 14 1 0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.04 15 1 -0.19 0.00 0.24 0.00 0.02 0.00 0.05 0.00 -0.05 16 6 0.03 0.08 -0.01 0.00 -0.01 -0.01 0.02 -0.06 -0.01 17 1 0.45 0.04 0.10 -0.27 0.00 -0.11 0.30 -0.06 0.16 18 6 -0.04 0.00 -0.07 0.03 -0.02 -0.01 -0.07 -0.02 0.03 19 1 0.40 -0.03 0.13 -0.01 -0.01 -0.03 0.36 0.08 0.12 20 6 0.03 -0.08 -0.01 0.00 -0.01 0.01 0.02 0.06 -0.01 21 1 0.45 -0.04 0.10 0.27 0.00 0.11 0.30 0.06 0.16 22 6 -0.04 0.00 -0.07 -0.03 -0.02 0.01 -0.07 0.02 0.03 23 1 0.40 0.03 0.13 0.01 -0.01 0.03 0.36 -0.08 0.12 22 23 24 A A A Frequencies -- 808.5854 849.3938 855.7207 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5147 7.2095 1.9776 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.02 0.01 0.01 0.02 0.02 -0.03 2 6 -0.04 0.06 0.00 -0.02 -0.01 0.01 -0.02 0.02 0.03 3 6 0.00 -0.03 0.00 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 4 6 0.01 0.02 -0.02 0.06 0.00 0.04 0.03 0.00 -0.01 5 6 -0.01 0.02 0.01 0.06 0.00 0.04 -0.03 0.00 0.01 6 6 0.00 -0.03 0.00 -0.05 0.01 -0.04 0.02 -0.01 0.02 7 1 0.00 0.14 -0.06 0.37 -0.07 0.24 -0.09 0.09 -0.12 8 1 0.00 0.14 0.06 0.37 0.07 0.24 0.09 0.09 0.12 9 1 0.03 0.08 -0.04 -0.28 -0.01 -0.26 0.05 0.04 -0.02 10 1 -0.03 0.08 0.04 -0.28 0.01 -0.26 -0.05 0.04 0.02 11 8 0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 -0.12 0.00 0.04 0.00 -0.06 0.00 0.08 0.00 14 1 0.00 0.13 0.00 0.14 0.00 -0.07 0.00 0.08 0.00 15 1 0.00 -0.18 0.00 0.00 0.00 0.06 0.00 -0.13 0.00 16 6 -0.03 -0.09 0.11 -0.01 -0.07 0.00 0.07 0.01 -0.03 17 1 -0.40 -0.15 -0.32 -0.02 -0.05 0.05 -0.57 0.05 -0.21 18 6 -0.01 0.14 0.17 -0.05 0.00 0.00 0.08 -0.06 -0.06 19 1 -0.21 0.03 0.17 0.32 0.11 0.05 -0.13 0.00 -0.20 20 6 0.03 -0.09 -0.11 -0.01 0.07 0.00 -0.07 0.01 0.03 21 1 0.40 -0.14 0.32 -0.02 0.05 0.05 0.57 0.05 0.21 22 6 0.01 0.14 -0.17 -0.05 0.00 0.00 -0.08 -0.06 0.06 23 1 0.21 0.03 -0.17 0.32 -0.11 0.05 0.13 0.00 0.20 25 26 27 A A A Frequencies -- 885.0225 917.3022 931.1907 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6587 3.7003 3.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.01 0.00 0.01 0.13 -0.03 -0.08 2 6 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.13 -0.03 0.08 3 6 0.09 0.02 0.08 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 -0.08 0.00 -0.04 0.00 0.00 0.01 0.09 -0.03 -0.09 5 6 -0.08 0.00 -0.04 0.00 0.00 0.01 -0.09 -0.03 0.09 6 6 0.09 -0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 7 1 0.32 -0.09 0.18 -0.05 0.04 -0.04 -0.20 0.22 -0.38 8 1 0.32 0.09 0.18 -0.05 -0.04 -0.04 0.20 0.22 0.38 9 1 0.32 0.02 0.31 -0.02 0.00 -0.01 0.16 0.12 -0.15 10 1 0.32 -0.02 0.31 -0.02 0.00 -0.01 -0.16 0.12 0.15 11 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 12 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 13 6 0.02 0.00 -0.05 0.14 0.00 0.02 0.00 0.02 0.00 14 1 0.14 0.00 -0.06 -0.26 0.00 0.03 0.00 0.07 0.00 15 1 -0.02 0.00 0.09 0.24 0.00 -0.38 0.00 0.28 0.00 16 6 -0.01 -0.05 0.01 -0.03 0.13 0.03 -0.01 -0.04 0.01 17 1 -0.23 -0.03 -0.04 -0.35 0.20 0.06 0.13 -0.06 0.04 18 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 -0.05 0.01 -0.03 19 1 0.21 0.10 0.01 0.32 -0.12 0.19 0.29 0.11 0.03 20 6 -0.01 0.05 0.01 -0.03 -0.13 0.03 0.01 -0.04 -0.01 21 1 -0.23 0.03 -0.04 -0.35 -0.20 0.06 -0.13 -0.06 -0.04 22 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.05 0.05 0.01 0.03 23 1 0.21 -0.10 0.01 0.32 0.12 0.19 -0.29 0.11 -0.03 28 29 30 A A A Frequencies -- 968.8324 980.3941 984.5652 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2060 6.0751 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.01 0.04 0.01 0.01 0.01 2 6 -0.03 -0.02 0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 4 6 0.03 -0.01 -0.03 -0.03 0.01 0.04 0.00 0.00 0.01 5 6 -0.03 -0.01 0.03 0.03 0.01 -0.04 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 7 1 0.08 0.02 -0.03 -0.06 -0.04 0.06 -0.04 0.05 -0.05 8 1 -0.08 0.02 0.03 0.06 -0.04 -0.06 -0.04 -0.05 -0.05 9 1 0.05 0.03 -0.05 -0.07 -0.05 0.06 -0.01 0.01 -0.01 10 1 -0.05 0.03 0.05 0.07 -0.05 -0.06 -0.01 -0.01 -0.01 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.15 0.00 -0.03 0.00 0.19 14 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 0.22 15 1 0.00 0.14 0.00 0.00 0.41 0.00 0.08 0.00 -0.22 16 6 -0.03 0.00 -0.02 0.03 -0.14 0.01 0.04 -0.09 -0.03 17 1 0.28 -0.02 0.09 0.14 -0.19 -0.08 -0.10 -0.18 -0.46 18 6 0.10 0.01 0.03 0.01 0.02 -0.02 -0.02 0.03 -0.02 19 1 -0.58 -0.05 -0.19 0.02 0.20 -0.16 0.20 0.15 -0.03 20 6 0.03 0.00 0.02 -0.03 -0.14 -0.01 0.04 0.09 -0.03 21 1 -0.28 -0.02 -0.09 -0.14 -0.19 0.08 -0.10 0.18 -0.46 22 6 -0.10 0.01 -0.03 -0.01 0.02 0.02 -0.02 -0.03 -0.02 23 1 0.58 -0.05 0.19 -0.02 0.20 0.16 0.20 -0.15 -0.03 31 32 33 A A A Frequencies -- 1005.1696 1017.9258 1029.6375 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0678 1.0572 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.07 0.00 0.00 0.01 2 6 -0.04 0.02 -0.02 0.02 -0.01 0.07 0.00 0.00 -0.01 3 6 -0.01 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 0.00 4 6 0.01 -0.01 -0.03 0.03 -0.02 -0.06 -0.09 0.01 -0.06 5 6 0.01 0.01 -0.03 -0.03 -0.02 0.06 0.09 0.01 0.06 6 6 -0.01 0.00 0.05 0.02 0.01 -0.01 -0.01 0.00 0.00 7 1 0.21 -0.25 0.23 0.58 -0.09 0.23 -0.11 0.02 -0.04 8 1 0.21 0.25 0.23 -0.58 -0.09 -0.23 0.11 0.02 0.04 9 1 0.02 -0.09 0.04 0.18 0.06 0.01 0.49 0.00 0.48 10 1 0.02 0.09 0.04 -0.18 0.06 -0.01 -0.49 0.00 -0.48 11 8 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.07 0.00 0.09 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 -0.33 0.00 0.11 0.00 0.23 0.00 0.00 -0.04 0.00 15 1 0.17 0.00 -0.31 0.00 -0.12 0.00 0.00 0.03 0.00 16 6 -0.07 0.00 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.38 -0.02 0.16 -0.02 -0.03 -0.09 0.00 0.01 0.02 18 6 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 -0.10 0.00 0.09 -0.01 0.05 -0.02 0.00 -0.01 20 6 -0.07 0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 21 1 0.38 0.02 0.16 0.02 -0.03 0.09 0.00 0.01 -0.02 22 6 0.03 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.10 0.00 -0.09 -0.01 -0.05 0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1082.3464 1099.0054 1109.1344 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9889 0.4688 19.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.03 0.00 0.00 0.00 -0.03 0.01 0.01 2 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 3 6 0.07 0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 4 6 -0.04 0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 -0.04 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 6 6 0.07 -0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 7 1 0.17 0.44 -0.11 0.06 -0.01 0.03 0.10 0.05 0.03 8 1 0.17 -0.44 -0.11 -0.06 -0.01 -0.03 0.10 -0.05 0.03 9 1 0.11 0.35 -0.10 0.01 0.00 -0.01 0.05 0.15 -0.05 10 1 0.11 -0.35 -0.10 -0.01 0.00 0.01 0.05 -0.15 -0.05 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 0.03 0.00 -0.02 0.00 0.01 0.00 -0.03 14 1 -0.10 0.00 0.04 0.00 0.00 0.00 0.05 0.00 -0.04 15 1 0.05 0.00 -0.09 0.00 -0.37 0.00 0.01 0.00 -0.01 16 6 -0.05 -0.03 0.00 -0.04 -0.04 0.05 0.02 0.01 -0.03 17 1 0.12 0.00 0.24 -0.15 0.08 0.49 0.11 -0.08 -0.34 18 6 0.02 -0.01 -0.03 0.02 0.03 -0.03 -0.03 -0.03 0.05 19 1 -0.02 0.04 -0.09 0.05 0.31 -0.24 -0.06 -0.44 0.35 20 6 -0.05 0.03 0.00 0.04 -0.04 -0.05 0.02 -0.01 -0.03 21 1 0.12 0.00 0.24 0.15 0.08 -0.49 0.11 0.08 -0.34 22 6 0.02 0.01 -0.03 -0.02 0.03 0.03 -0.03 0.03 0.05 23 1 -0.02 -0.04 -0.09 -0.05 0.31 0.24 -0.06 0.44 0.35 37 38 39 A A A Frequencies -- 1129.6454 1145.7210 1165.0066 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6972 13.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.02 2 6 -0.02 0.00 0.00 0.02 0.00 0.02 -0.01 0.05 0.02 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 7 1 0.09 0.04 0.03 0.13 -0.04 0.07 -0.18 -0.36 0.14 8 1 0.09 -0.04 0.03 -0.13 -0.04 -0.07 -0.18 0.36 0.14 9 1 0.04 0.10 -0.04 -0.01 -0.01 0.01 0.18 0.47 -0.21 10 1 0.04 -0.10 -0.04 0.01 -0.01 -0.01 0.18 -0.47 -0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.05 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 0.01 14 1 0.07 0.00 -0.06 0.00 -0.47 0.00 0.00 0.00 0.01 15 1 0.07 0.00 -0.10 0.00 0.78 0.00 -0.02 0.00 0.04 16 6 -0.02 0.13 -0.06 0.05 -0.01 0.05 0.01 0.00 0.01 17 1 0.27 0.05 -0.29 -0.17 0.03 0.09 -0.07 0.02 0.04 18 6 -0.03 0.14 0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 19 1 -0.01 0.48 -0.11 -0.01 0.11 -0.08 0.02 0.05 -0.05 20 6 -0.02 -0.13 -0.06 -0.05 -0.01 -0.05 0.01 0.00 0.01 21 1 0.27 -0.05 -0.29 0.17 0.03 -0.09 -0.07 -0.02 0.04 22 6 -0.03 -0.14 0.12 0.01 0.00 0.00 0.00 0.01 -0.01 23 1 -0.01 -0.48 -0.11 0.01 0.11 0.08 0.02 -0.05 -0.05 40 41 42 A A A Frequencies -- 1246.1230 1297.9141 1322.9627 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.29 -0.37 0.17 0.02 0.03 -0.01 0.00 -0.03 0.02 8 1 0.29 -0.37 -0.17 -0.02 0.03 0.01 0.00 -0.03 -0.02 9 1 0.18 0.35 -0.21 -0.01 -0.02 0.01 0.00 0.00 0.00 10 1 -0.18 0.35 0.21 0.01 -0.02 -0.01 0.00 0.00 0.00 11 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 14 1 0.00 -0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 15 1 0.00 0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 16 6 0.01 -0.01 0.01 0.01 -0.06 0.00 -0.06 0.08 0.10 17 1 -0.01 -0.01 -0.01 0.11 -0.11 -0.12 0.18 -0.09 -0.44 18 6 0.00 0.00 0.01 -0.02 -0.01 0.06 0.00 -0.07 -0.01 19 1 -0.01 0.02 -0.01 0.01 0.15 -0.05 0.07 0.37 -0.32 20 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.00 0.06 0.08 -0.10 21 1 0.01 -0.01 0.01 -0.11 -0.11 0.12 -0.18 -0.09 0.44 22 6 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.00 -0.07 0.01 23 1 0.01 0.02 0.01 -0.01 0.15 0.05 -0.07 0.37 0.32 43 44 45 A A A Frequencies -- 1323.1236 1391.4267 1392.5056 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2359 0.9479 22.6359 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 2 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 3 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 4 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 5 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 6 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 8 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 9 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 10 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 11 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 12 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 15 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 17 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.12 19 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 21 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.12 23 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 46 47 48 A A A Frequencies -- 1409.7073 1464.4839 1497.1439 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2142 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.10 0.05 0.24 -0.01 0.01 0.09 -0.01 2 6 -0.08 0.06 0.10 0.05 -0.24 -0.01 0.01 -0.09 -0.01 3 6 0.09 0.00 -0.09 -0.02 -0.01 0.01 0.00 -0.01 0.00 4 6 -0.10 -0.07 0.11 0.01 0.03 0.00 0.00 0.01 0.00 5 6 0.10 -0.07 -0.11 0.01 -0.03 0.00 0.00 -0.01 0.00 6 6 -0.09 0.00 0.09 -0.02 0.01 0.01 0.00 0.01 0.00 7 1 -0.06 -0.37 0.10 -0.20 -0.19 0.16 -0.08 -0.08 0.07 8 1 0.06 -0.37 -0.10 -0.20 0.19 0.16 -0.08 0.08 0.07 9 1 0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 10 1 -0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.02 0.00 12 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.06 0.00 0.05 14 1 0.00 -0.01 0.00 -0.20 0.00 0.05 0.66 0.00 -0.01 15 1 0.00 -0.05 0.00 -0.06 0.00 0.14 0.15 0.00 -0.64 16 6 -0.01 0.00 -0.01 0.04 -0.03 -0.13 -0.01 0.02 0.00 17 1 0.02 0.00 0.01 -0.12 0.12 0.38 0.03 -0.01 -0.09 18 6 0.00 0.00 0.00 -0.01 0.12 0.04 0.00 -0.10 0.02 19 1 0.00 -0.01 0.01 -0.08 -0.15 0.25 0.04 0.08 -0.12 20 6 0.01 0.00 0.01 0.04 0.03 -0.13 -0.01 -0.02 0.00 21 1 -0.02 0.00 -0.01 -0.12 -0.12 0.38 0.03 0.01 -0.09 22 6 0.00 0.00 0.00 -0.01 -0.12 0.04 0.00 0.10 0.02 23 1 0.00 -0.01 -0.01 -0.08 0.15 0.25 0.04 -0.08 -0.12 49 50 51 A A A Frequencies -- 1509.0753 1509.5962 1670.3100 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7043 22.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.10 0.01 0.00 -0.03 0.00 2 6 -0.01 0.00 0.00 -0.01 0.10 0.01 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.09 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.53 -0.05 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.53 -0.05 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 7 1 -0.04 0.00 -0.02 0.04 0.06 -0.07 0.03 0.02 -0.02 8 1 0.04 0.00 0.02 0.04 -0.06 -0.07 0.03 -0.02 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 0.33 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.12 0.02 12 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.12 0.02 13 6 0.00 -0.04 0.00 -0.06 0.00 0.05 0.00 0.00 0.00 14 1 0.00 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.08 0.00 0.10 0.00 -0.52 -0.01 0.00 0.01 16 6 0.06 0.04 -0.18 0.00 -0.05 -0.01 0.00 0.00 0.00 17 1 -0.09 0.17 0.16 -0.06 0.00 0.19 -0.01 0.00 0.00 18 6 -0.06 -0.09 0.22 0.01 0.17 -0.03 0.00 0.00 0.00 19 1 0.03 0.50 -0.17 -0.05 -0.17 0.22 0.00 0.00 0.00 20 6 -0.06 0.04 0.18 0.00 0.05 -0.01 0.00 0.00 0.00 21 1 0.09 0.17 -0.16 -0.06 0.00 0.19 -0.01 0.00 0.00 22 6 0.06 -0.09 -0.22 0.01 -0.17 -0.03 0.00 0.00 0.00 23 1 -0.03 0.50 0.17 -0.05 0.17 0.22 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1748.6267 1750.6744 3018.9290 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3815 18.0053 5.7545 IR Inten -- 397.1854 82.1310 16.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.01 0.02 0.08 -0.01 0.00 0.00 0.00 2 6 0.01 -0.06 -0.01 0.02 -0.08 -0.01 0.00 0.00 0.00 3 6 -0.07 0.52 -0.04 -0.07 0.49 -0.04 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 -0.01 -0.16 0.02 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 0.16 0.02 0.00 0.00 0.00 6 6 0.07 0.52 0.04 -0.07 -0.49 -0.04 0.00 0.00 0.00 7 1 0.09 0.18 -0.08 -0.10 -0.18 0.07 0.00 0.00 0.00 8 1 -0.09 0.18 0.08 -0.10 0.18 0.07 0.00 0.00 0.00 9 1 0.08 0.18 -0.10 0.11 0.19 -0.16 0.00 0.00 0.00 10 1 -0.08 0.18 0.10 0.11 -0.19 -0.16 0.00 0.00 0.00 11 8 0.04 -0.33 0.03 0.04 -0.30 0.03 0.00 0.00 0.00 12 8 -0.04 -0.33 -0.03 0.04 0.30 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 14 1 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 -0.16 15 1 0.00 0.02 0.00 0.00 0.00 -0.02 0.95 0.00 0.26 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6551 3189.0875 3189.9345 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7620 2.1660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.05 0.00 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 -0.03 -0.24 0.34 0.55 0.04 -0.06 -0.10 8 1 0.01 0.02 -0.03 0.24 0.34 -0.55 -0.04 -0.06 0.10 9 1 0.00 0.00 0.00 -0.08 0.07 0.08 -0.40 0.37 0.43 10 1 0.00 0.00 0.00 0.08 0.07 -0.08 0.40 0.37 -0.43 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 22 6 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 0.01 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8759 3208.8204 3220.9533 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6419 IR Inten -- 7.0809 8.2290 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.03 0.04 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 0.34 0.54 0.06 -0.08 -0.13 -0.01 0.01 0.02 8 1 -0.23 -0.34 0.54 0.06 0.08 -0.13 0.01 0.01 -0.02 9 1 -0.09 0.09 0.10 -0.39 0.36 0.43 0.00 0.00 0.00 10 1 -0.09 -0.09 0.10 -0.39 -0.36 0.43 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 17 1 0.01 0.04 -0.01 0.00 -0.01 0.00 0.06 0.39 -0.10 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 -0.44 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.06 0.39 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 0.44 61 62 63 A A A Frequencies -- 3228.7817 3237.0321 3247.0072 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7557 6.6467 3.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 8 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 17 1 0.09 0.58 -0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 18 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 19 1 0.11 -0.21 -0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 20 6 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 21 1 0.09 -0.58 -0.14 -0.08 0.55 0.14 0.05 -0.34 -0.09 22 6 -0.01 -0.02 0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 23 1 0.11 0.21 -0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.280221824.843232710.03284 X 0.99941 0.00001 -0.03446 Y -0.00001 1.00000 0.00000 Z 0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.67 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.80 1625.31 1648.43 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.60 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147926D-66 -66.829954 -153.881657 Total V=0 0.312430D+17 16.494753 37.980573 Vib (Bot) 0.156633D-80 -80.805116 -186.060656 Vib (Bot) 1 0.246306D+01 0.391475 0.901404 Vib (Bot) 2 0.202994D+01 0.307484 0.708008 Vib (Bot) 3 0.160689D+01 0.205985 0.474298 Vib (Bot) 4 0.153450D+01 0.185967 0.428204 Vib (Bot) 5 0.108117D+01 0.033894 0.078043 Vib (Bot) 6 0.706690D+00 -0.150771 -0.347163 Vib (Bot) 7 0.674113D+00 -0.171267 -0.394357 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400493 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033146 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258605D+00 -0.587363 -1.352454 Vib (V=0) 0.330820D+03 2.519592 5.801574 Vib (V=0) 1 0.301330D+01 0.479042 1.103034 Vib (V=0) 2 0.259062D+01 0.413403 0.951895 Vib (V=0) 3 0.218288D+01 0.339030 0.780645 Vib (V=0) 4 0.211390D+01 0.325085 0.748537 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311656 Vib (V=0) 7 0.133930D+01 0.126879 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005719 -0.000010752 0.000009729 2 6 0.000004660 0.000010953 0.000009199 3 6 0.000000269 -0.000001515 0.000002440 4 6 0.000002682 0.000002354 0.000002212 5 6 0.000002791 -0.000002399 0.000002103 6 6 -0.000000675 0.000001668 0.000002616 7 1 -0.000001418 0.000000440 -0.000000100 8 1 -0.000000722 -0.000000296 0.000000558 9 1 0.000000080 -0.000000493 0.000001138 10 1 0.000000146 0.000000436 0.000001157 11 8 -0.000001226 0.000000014 0.000001302 12 8 -0.000001094 -0.000000192 0.000001290 13 6 0.000002990 0.000000206 0.000001088 14 1 -0.000000892 -0.000000073 -0.000001007 15 1 -0.000000379 0.000000067 -0.000000473 16 6 0.000001300 -0.000006435 -0.000014146 17 1 0.000000058 0.000000930 0.000003599 18 6 -0.000007132 -0.000004282 -0.000006447 19 1 -0.000001156 0.000000119 0.000000146 20 6 0.000000908 0.000005446 -0.000015751 21 1 0.000000428 -0.000000868 0.000004085 22 6 -0.000006276 0.000004743 -0.000004866 23 1 -0.000001063 -0.000000071 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015751 RMS 0.000004341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013424 RMS 0.000003022 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D69 1 0.57025 0.57024 -0.14771 0.14771 0.14535 D60 D28 D13 R1 D66 1 -0.14535 0.11654 -0.11654 -0.10920 0.10844 Angle between quadratic step and forces= 69.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012426 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 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R2 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R3 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R4 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R5 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R6 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R7 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R8 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R9 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R10 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R11 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R12 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R16 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A2 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A3 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A4 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A5 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A6 1.59929 0.00000 0.00000 -0.00002 -0.00002 1.59927 A7 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A8 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A9 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A10 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A11 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A12 1.59930 0.00000 0.00000 -0.00004 -0.00004 1.59927 A13 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A14 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A15 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A16 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A17 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A18 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A21 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A24 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A27 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A28 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A29 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A32 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A33 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A34 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A35 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A36 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A41 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A42 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A43 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A44 1.85838 0.00000 0.00000 0.00003 0.00003 1.85842 A45 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.66304 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D3 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D4 2.66305 0.00000 0.00000 0.00012 0.00012 2.66317 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -1.72462 0.00000 0.00000 0.00003 0.00003 -1.72460 D7 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D8 1.72464 0.00000 0.00000 -0.00004 -0.00004 1.72460 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.17607 0.00000 0.00000 -0.00001 -0.00001 -0.17608 D11 2.95819 0.00000 0.00000 -0.00001 -0.00001 2.95818 D12 -2.86524 0.00000 0.00000 -0.00011 -0.00011 -2.86535 D13 0.26902 0.00000 0.00000 -0.00012 -0.00012 0.26890 D14 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D15 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D16 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D17 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D18 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D19 -2.85071 0.00000 0.00000 0.00005 0.00005 -2.85067 D20 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D21 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D22 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D23 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D24 -2.99113 0.00000 0.00000 0.00007 0.00007 -2.99107 D25 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D26 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D27 2.86523 0.00000 0.00000 0.00013 0.00013 2.86535 D28 -0.26904 0.00000 0.00000 0.00013 0.00013 -0.26890 D29 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D30 1.40797 0.00000 0.00000 0.00006 0.00006 1.40804 D31 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D32 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D33 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D34 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D35 -1.26191 0.00000 0.00000 0.00001 0.00001 -1.26189 D36 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D37 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D38 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D39 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D40 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D41 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D42 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D43 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D46 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D49 -2.95591 0.00000 0.00000 0.00001 0.00001 -2.95590 D50 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D51 0.13117 0.00000 0.00000 -0.00001 -0.00001 0.13115 D52 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D53 -0.88922 0.00000 0.00000 -0.00001 -0.00001 -0.88923 D54 2.70117 0.00000 0.00000 -0.00013 -0.00013 2.70105 D55 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D56 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23147 D57 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 -3.07872 0.00000 0.00000 -0.00003 -0.00003 -3.07874 D60 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D61 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D62 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D63 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D64 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D65 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 D66 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D67 1.26847 -0.00001 0.00000 -0.00004 -0.00004 1.26844 D68 3.07870 0.00000 0.00000 0.00004 0.00004 3.07874 D69 -0.51167 0.00000 0.00000 0.00014 0.00014 -0.51153 D70 -1.73696 0.00000 0.00000 0.00011 0.00011 -1.73686 D71 1.27541 0.00001 0.00000 0.00009 0.00009 1.27550 D72 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D73 -0.34081 0.00000 0.00000 0.00010 0.00010 -0.34071 D74 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 D75 -3.03147 0.00000 0.00000 -0.00004 -0.00004 -3.03150 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -3.01185 0.00000 0.00000 0.00002 0.00002 -3.01184 D78 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27542 0.00000 0.00000 -0.00008 -0.00008 -1.27550 D81 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D82 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D83 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D84 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D85 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.027180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4803 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,20) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4803 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R7 R(2,16) 2.2046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2273 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3449 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0914 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7028 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8869 -DE/DX = 0.0 ! ! A3 A(2,1,20) 101.761 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.0367 -DE/DX = 0.0 ! ! A5 A(6,1,20) 99.4672 -DE/DX = 0.0 ! ! A6 A(7,1,20) 91.6326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7026 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.8867 -DE/DX = 0.0 ! ! A9 A(1,2,16) 101.761 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.0366 -DE/DX = 0.0 ! ! A11 A(3,2,16) 99.4675 -DE/DX = 0.0 ! ! A12 A(8,2,16) 91.6334 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5079 -DE/DX = 0.0 ! ! A14 A(2,3,11) 122.7772 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.7135 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9823 -DE/DX = 0.0 ! ! A17 A(3,4,9) 115.6616 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.2792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.2791 -DE/DX = 0.0 ! ! A21 A(6,5,10) 115.6616 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.7772 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7135 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 116.1379 -DE/DX = 0.0 ! ! A27 A(14,13,20) 116.138 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.3244 -DE/DX = 0.0 ! ! A29 A(15,13,20) 108.3244 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(2,16,13) 89.1343 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.864 -DE/DX = 0.0 ! ! A33 A(2,16,18) 101.7447 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7412 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4774 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1175 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(1,20,13) 89.1344 -DE/DX = 0.0 ! ! A41 A(1,20,21) 101.8631 -DE/DX = 0.0 ! ! A42 A(1,20,22) 101.7446 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7413 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4776 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1177 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -152.581 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 108.6045 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 152.5817 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0009 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -98.8136 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -108.6047 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) 98.8146 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -10.0882 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.4917 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -164.1661 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 15.4138 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) 99.7493 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) -80.6709 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -39.0388 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -163.4034 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 67.6155 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) -163.3337 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) 72.3017 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -56.6794 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) 81.9663 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) -42.3983 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -171.3794 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 10.0885 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -169.4914 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 164.1653 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) -15.4146 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) -99.7491 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) 80.671 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 39.0387 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 163.4033 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -67.6155 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) 163.3335 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) -72.3019 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 56.6794 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) -81.9665 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) 42.3982 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 171.3794 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -10.2281 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 172.8955 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 169.3611 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -7.5153 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) -176.6696 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 176.6697 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 10.2279 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -169.3612 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -172.8957 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 7.5152 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 52.7709 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -50.9486 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 154.7657 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) 174.2784 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 70.5589 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -83.7268 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -72.6779 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -176.3974 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 29.3169 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -52.7708 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 50.9478 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -154.7655 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) -174.2783 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -70.5597 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 83.727 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 72.678 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 176.3966 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -29.3167 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -99.5206 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 73.0754 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 167.8772 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -19.5268 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 13.7137 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -173.6902 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0004 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -172.5665 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 172.5668 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -73.0761 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 99.5203 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 19.5262 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -167.8774 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 173.6906 -DE/DX = 0.0 ! ! 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WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 48 minutes 5.7 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 28 14:54:51 2016.