Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025244/Gau-24132.inp" -scrdir="/home/scan-user-1/run/10025244/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24133. 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 27-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3522332.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -2.07985 0.78964 -0.6957 C -2.08447 -0.76818 -0.71208 C -1.10155 -1.3689 0.27214 C -0.81574 -0.72357 1.46208 C -0.8143 0.68762 1.4793 C -1.10032 1.36352 0.30717 H -1.87739 1.19306 -1.69706 H -3.08926 -1.1286 -0.45217 H -0.96581 -2.44761 0.21089 H -0.37993 -1.27486 2.29171 H -0.37731 1.21735 2.3223 H -0.95941 2.44269 0.27171 H -3.08461 1.15026 -0.4356 H -1.891 -1.15129 -1.72309 C 0.76167 0.6965 -0.89075 C 0.75415 -0.68568 -0.90763 C 2.55104 -0.01749 0.28486 H 0.47604 1.38352 -1.67497 H 0.44283 -1.3251 -1.72204 H 2.6586 -0.03237 1.37518 H 3.54463 -0.01401 -0.19406 O 1.81295 -1.15636 -0.13956 O 1.82191 1.17462 -0.13157 Add virtual bond connecting atoms C15 and C6 Dist= 4.37D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H18 and H7 Dist= 4.46D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5579 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5148 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5152 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3835 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3027 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4113 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3123 calculate D2E/DX2 analytically ! ! R17 R(7,18) 2.3612 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3403 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3823 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.081 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3889 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0812 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3902 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0957 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.103 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4219 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4581 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.991 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1455 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.196 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.0747 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.2974 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8112 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.1635 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.974 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.0327 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.2042 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3332 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.5163 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9177 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1492 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 118.992 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.804 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.4765 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4973 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1711 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.8205 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5644 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.8037 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1418 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6448 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.9501 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 93.9245 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0256 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.5595 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.4862 calculate D2E/DX2 analytically ! ! A31 A(1,7,18) 101.8187 calculate D2E/DX2 analytically ! ! A32 A(2,14,19) 101.6047 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.8809 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.8385 calculate D2E/DX2 analytically ! ! A35 A(6,15,23) 103.4277 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 128.6951 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 110.7962 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 112.3 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.146 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.7619 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 103.3125 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.0209 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.1269 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 115.8001 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.1011 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.6996 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 110.1433 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.9078 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.8966 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.0595 calculate D2E/DX2 analytically ! ! A51 A(7,18,15) 102.643 calculate D2E/DX2 analytically ! ! A52 A(14,19,16) 104.0968 calculate D2E/DX2 analytically ! ! A53 A(16,22,17) 106.8026 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 104.855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3825 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.7294 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -124.6106 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.8485 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.0395 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.3795 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.5358 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.4239 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.2361 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -31.4141 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 172.3064 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 69.7672 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -156.0806 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 47.6399 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) -54.8993 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 89.3523 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -66.9272 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,15) -169.4663 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,18) -90.6486 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,18) 35.0564 calculate D2E/DX2 analytically ! ! D21 D(13,1,7,18) 151.3736 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.0683 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -172.1528 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) -69.5149 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -88.6912 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 67.0877 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) 169.7256 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 156.7181 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -47.503 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,16) 55.1349 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,19) 89.9561 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,19) -35.7413 calculate D2E/DX2 analytically ! ! D33 D(8,2,14,19) -152.0328 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.6663 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 160.3762 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 171.2858 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 5.3283 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) 65.8632 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) -100.0943 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,15) 64.7658 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,19) -63.813 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,22) 179.94 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,15) -56.823 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,19) 174.5982 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,22) 58.3512 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,15) -178.0791 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,19) 53.3421 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,22) -62.9049 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0906 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -166.0088 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 166.0985 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) -0.0009 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.3374 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -171.0984 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,15) -65.8041 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -160.6116 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -5.0473 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,15) 100.2469 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) -64.5462 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) 65.7929 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,23) 178.4591 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) 57.0881 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) -172.5728 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,23) -59.9067 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.3142 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) -51.3468 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,23) 61.3194 calculate D2E/DX2 analytically ! ! D68 D(1,7,18,15) 21.12 calculate D2E/DX2 analytically ! ! D69 D(2,14,19,16) -19.0755 calculate D2E/DX2 analytically ! ! D70 D(6,15,16,3) -0.1547 calculate D2E/DX2 analytically ! ! D71 D(6,15,16,19) 101.6363 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,22) -111.3808 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,3) -102.625 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) -0.834 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,22) 146.1489 calculate D2E/DX2 analytically ! ! D76 D(23,15,16,3) 111.8595 calculate D2E/DX2 analytically ! ! D77 D(23,15,16,19) -146.3495 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,22) 0.6335 calculate D2E/DX2 analytically ! ! D79 D(6,15,18,7) -37.8772 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,7) 72.9709 calculate D2E/DX2 analytically ! ! D81 D(23,15,18,7) -141.9247 calculate D2E/DX2 analytically ! ! D82 D(6,15,23,17) 117.2863 calculate D2E/DX2 analytically ! ! D83 D(16,15,23,17) 3.0801 calculate D2E/DX2 analytically ! ! D84 D(18,15,23,17) -148.3899 calculate D2E/DX2 analytically ! ! D85 D(3,16,19,14) 36.8296 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,14) -73.8432 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,14) 141.0332 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,17) -117.9382 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -4.1904 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,17) 146.9139 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,16) 126.1534 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,16) -112.6545 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,16) 6.0555 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,15) -125.4166 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,15) 113.754 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,15) -5.5978 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 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557913 0.000000 3 C 2.559898 1.515154 0.000000 4 C 2.922976 2.517666 1.383507 0.000000 5 C 2.518464 2.921449 2.401882 1.411299 0.000000 6 C 1.514781 2.559604 2.732646 2.402239 1.382947 7 H 1.098386 2.204430 3.323144 3.844568 3.387460 8 H 2.181255 1.098660 2.129168 2.999547 3.493524 9 H 3.541580 2.218959 1.088942 2.135488 3.385486 10 H 4.009550 3.490693 2.146680 1.087260 2.167952 11 H 3.491410 4.008022 3.378815 2.167806 1.087302 12 H 2.218976 3.541655 3.814242 3.385681 2.135322 13 H 1.098744 2.181084 3.283226 3.501450 3.005854 14 H 2.204175 1.098333 2.156736 3.388864 3.846579 15 C 2.849732 3.205894 3.014925 3.168694 2.846206 16 C 3.202038 2.846551 2.302670 2.842804 3.169139 17 C 4.801882 4.800562 3.894594 3.635876 3.639966 18 H 2.800757 3.480402 3.722343 3.993696 3.478316 19 H 3.448100 2.778023 2.522646 3.476264 3.984969 20 H 5.236140 5.234008 4.140260 3.543495 3.548273 21 H 5.703707 5.702976 4.862106 4.717959 4.721514 22 O 4.387494 3.958330 2.951098 3.108470 3.594917 23 O 3.961083 4.401284 3.896036 3.619398 3.127562 6 7 8 9 10 6 C 0.000000 7 H 2.156343 0.000000 8 H 3.277674 2.899738 0.000000 9 H 3.814720 4.210191 2.586211 0.000000 10 H 3.379115 4.923743 3.858848 2.459350 0.000000 11 H 2.145901 4.290235 4.533861 4.270402 2.492398 12 H 1.088910 2.506059 4.220713 4.890686 4.270408 13 H 2.129450 1.746566 2.278930 4.225156 4.542538 14 H 3.327368 2.344529 1.746873 2.505334 4.291523 15 C 2.312347 2.803812 4.284044 3.752760 3.913764 16 C 3.018946 3.328341 3.895568 2.704396 3.445152 17 C 3.903859 5.000439 5.795752 4.275412 3.768158 18 H 2.532628 2.361228 4.529610 4.506988 4.851209 19 H 3.705088 3.424201 3.758563 2.642056 4.097511 20 H 4.149537 5.613870 6.130158 4.508358 3.408297 21 H 4.870772 5.754504 6.731824 5.141055 4.813628 22 O 3.877697 4.643723 4.912246 3.084093 3.276257 23 O 2.961014 4.016953 5.433894 4.583580 4.089051 11 12 13 14 15 11 H 0.000000 12 H 2.458707 0.000000 13 H 3.865226 2.585945 0.000000 14 H 4.926144 4.214710 2.894730 0.000000 15 C 3.448515 2.713419 3.899606 3.338231 0.000000 16 C 3.915890 3.756842 4.281304 2.806884 1.382300 17 C 3.775075 4.286714 5.800273 5.004903 2.256913 18 H 4.090725 2.640446 3.777389 3.468493 1.081014 19 H 4.846995 4.487493 4.497236 2.340290 2.208977 20 H 3.416950 4.520352 6.136932 5.616950 3.043685 21 H 4.819744 5.151576 6.735031 5.759984 2.955511 22 O 4.061097 4.561615 5.421642 4.028254 2.258883 23 O 3.295428 3.083241 4.915985 4.661383 1.388905 16 17 18 19 20 16 C 0.000000 17 C 2.257722 0.000000 18 H 2.224349 3.179525 0.000000 19 H 1.081223 3.190931 2.709234 0.000000 20 H 3.043843 1.095718 4.008959 4.021640 0.000000 21 H 2.957548 1.103000 3.682720 3.697955 1.802200 22 O 1.390153 1.421948 3.255119 2.099985 2.067109 23 O 2.281030 1.458139 2.058422 3.268041 2.104085 21 22 23 21 H 0.000000 22 O 2.075249 0.000000 23 O 2.093926 2.331015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.079850 0.789641 -0.695702 2 6 0 -2.084474 -0.768179 -0.712083 3 6 0 -1.101550 -1.368899 0.272137 4 6 0 -0.815742 -0.723570 1.462077 5 6 0 -0.814298 0.687623 1.479300 6 6 0 -1.100323 1.363522 0.307168 7 1 0 -1.877390 1.193058 -1.697059 8 1 0 -3.089260 -1.128602 -0.452172 9 1 0 -0.965806 -2.447610 0.210887 10 1 0 -0.379934 -1.274860 2.291707 11 1 0 -0.377306 1.217349 2.322303 12 1 0 -0.959412 2.442694 0.271712 13 1 0 -3.084606 1.150263 -0.435595 14 1 0 -1.891001 -1.151287 -1.723088 15 6 0 0.761673 0.696500 -0.890748 16 6 0 0.754153 -0.685676 -0.907634 17 6 0 2.551037 -0.017488 0.284859 18 1 0 0.476040 1.383520 -1.674973 19 1 0 0.442825 -1.325102 -1.722037 20 1 0 2.658599 -0.032367 1.375183 21 1 0 3.544631 -0.014008 -0.194064 22 8 0 1.812950 -1.156360 -0.139564 23 8 0 1.821908 1.174624 -0.131567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293316 0.9971079 0.9257359 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.930347091357 1.492204630466 -1.314686250101 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 -3.930347091357 1.492204630466 -1.314686250101 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 -3.930347091357 1.492204630466 -1.314686250101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.930347091357 1.492204630466 -1.314686250101 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.939084802515 -1.451648535001 -1.345641853884 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 -3.939084802515 -1.451648535001 -1.345641853884 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 -3.939084802515 -1.451648535001 -1.345641853884 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.939084802515 -1.451648535001 -1.345641853884 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081627485585 -2.586844576218 0.514264400625 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 -2.081627485585 -2.586844576218 0.514264400625 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 -2.081627485585 -2.586844576218 0.514264400625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081627485585 -2.586844576218 0.514264400625 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.541528797440 -1.367349430437 2.762925115191 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 -1.541528797440 -1.367349430437 2.762925115191 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 -1.541528797440 -1.367349430437 2.762925115191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.541528797440 -1.367349430437 2.762925115191 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.538800379383 1.299418860563 2.795471868378 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 -1.538800379383 1.299418860563 2.795471868378 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 -1.538800379383 1.299418860563 2.795471868378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.538800379383 1.299418860563 2.795471868378 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.079309462491 2.576682793829 0.580463396786 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 -2.079309462491 2.576682793829 0.580463396786 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 -2.079309462491 2.576682793829 0.580463396786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.079309462491 2.576682793829 0.580463396786 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.547753237541 2.254552327525 -3.206976741349 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 -3.547753237541 2.254552327525 -3.206976741349 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.837855076181 -2.132749543692 -0.854481244959 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 -5.837855076181 -2.132749543692 -0.854481244959 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.825108236554 -4.625312909421 0.398518674986 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 -1.825108236554 -4.625312909421 0.398518674986 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.717970895565 -2.409136443235 4.330698606817 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 -0.717970895565 -2.409136443235 4.330698606817 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.713005307181 2.300456033323 4.388516667579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.713005307181 2.300456033323 4.388516667579 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.813026528341 4.616022358704 0.513461267019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.813026528341 4.616022358704 0.513461267019 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.829060850271 2.173681201269 -0.823155254854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.829060850271 2.173681201269 -0.823155254854 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.573473724346 -2.175617686817 -3.256164422862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.573473724346 -2.175617686817 -3.256164422862 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.439353201807 1.316194346381 -1.683269773416 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 C15 Shell 42 SP 3 bf 108 - 111 1.439353201807 1.316194346381 -1.683269773416 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 C15 Shell 43 SP 1 bf 112 - 115 1.439353201807 1.316194346381 -1.683269773416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.439353201807 1.316194346381 -1.683269773416 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.425142800643 -1.295739762913 -1.715179688896 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 46 SP 3 bf 123 - 126 1.425142800643 -1.295739762913 -1.715179688896 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 47 SP 1 bf 127 - 130 1.425142800643 -1.295739762913 -1.715179688896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.425142800643 -1.295739762913 -1.715179688896 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.820761289152 -0.033046996457 0.538305496488 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 C17 Shell 50 SP 3 bf 138 - 141 4.820761289152 -0.033046996457 0.538305496488 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 C17 Shell 51 SP 1 bf 142 - 145 4.820761289152 -0.033046996457 0.538305496488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.820761289152 -0.033046996457 0.538305496488 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.899584888614 2.614473924067 -3.165240249978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.899584888614 2.614473924067 -3.165240249978 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.836818300138 -2.504079861597 -3.254178320696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.836818300138 -2.504079861597 -3.254178320696 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 5.024024015110 -0.061164205179 2.598719252600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 5.024024015110 -0.061164205179 2.598719252600 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.698381835576 -0.026470505564 -0.366727812252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.698381835576 -0.026470505564 -0.366727812252 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.425979276527 -2.185203358085 -0.263737738010 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 O22 Shell 62 SP 3 bf 161 - 164 3.425979276527 -2.185203358085 -0.263737738010 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 O22 Shell 63 SP 1 bf 165 - 168 3.425979276527 -2.185203358085 -0.263737738010 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.425979276527 -2.185203358085 -0.263737738010 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.442906870917 2.219718024252 -0.248625598125 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 O23 Shell 66 SP 3 bf 176 - 179 3.442906870917 2.219718024252 -0.248625598125 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 O23 Shell 67 SP 1 bf 180 - 183 3.442906870917 2.219718024252 -0.248625598125 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.442906870917 2.219718024252 -0.248625598125 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.5230165323 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= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. 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) = -500.489248292 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-02 1.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.53D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-07 4.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-10 1.51D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17158 -19.17007 -10.28885 -10.23797 -10.23657 Alpha occ. eigenvalues -- -10.18559 -10.18538 -10.18505 -10.18469 -10.16891 Alpha occ. eigenvalues -- -10.16829 -1.09712 -1.00699 -0.83007 -0.76015 Alpha occ. eigenvalues -- -0.73568 -0.72952 -0.64336 -0.60837 -0.60628 Alpha occ. eigenvalues -- -0.58509 -0.52961 -0.49750 -0.49402 -0.47052 Alpha occ. eigenvalues -- -0.45471 -0.44726 -0.43398 -0.40855 -0.39708 Alpha occ. eigenvalues -- -0.39007 -0.38303 -0.36069 -0.35230 -0.34738 Alpha occ. eigenvalues -- -0.33559 -0.32268 -0.31736 -0.27758 -0.19605 Alpha occ. eigenvalues -- -0.18647 Alpha virt. eigenvalues -- -0.00482 0.01700 0.08114 0.10742 0.11116 Alpha virt. eigenvalues -- 0.11721 0.13064 0.13503 0.13761 0.15263 Alpha virt. eigenvalues -- 0.16779 0.17081 0.17527 0.17778 0.19783 Alpha virt. eigenvalues -- 0.20206 0.20246 0.24294 0.24375 0.24796 Alpha virt. eigenvalues -- 0.30577 0.31704 0.33635 0.37037 0.43495 Alpha virt. eigenvalues -- 0.47036 0.48223 0.48691 0.50353 0.52511 Alpha virt. eigenvalues -- 0.53294 0.54410 0.57052 0.57412 0.58071 Alpha virt. eigenvalues -- 0.58298 0.60657 0.62553 0.64723 0.65158 Alpha virt. eigenvalues -- 0.68076 0.69525 0.72583 0.73815 0.75651 Alpha virt. eigenvalues -- 0.76737 0.80578 0.81964 0.82300 0.83666 Alpha virt. eigenvalues -- 0.83849 0.84947 0.85340 0.86622 0.87624 Alpha virt. eigenvalues -- 0.88827 0.89117 0.89495 0.90313 0.92130 Alpha virt. eigenvalues -- 0.94769 0.96309 0.97077 0.98935 1.01651 Alpha virt. eigenvalues -- 1.04987 1.06129 1.12235 1.13161 1.13697 Alpha virt. eigenvalues -- 1.14005 1.19918 1.20055 1.24732 1.28074 Alpha virt. eigenvalues -- 1.32298 1.33354 1.40497 1.41774 1.44189 Alpha virt. eigenvalues -- 1.46557 1.47675 1.53420 1.54024 1.59505 Alpha virt. eigenvalues -- 1.63066 1.63585 1.69912 1.72322 1.74352 Alpha virt. eigenvalues -- 1.76106 1.78580 1.85751 1.87256 1.87620 Alpha virt. eigenvalues -- 1.89479 1.94146 1.95120 1.96720 1.97072 Alpha virt. eigenvalues -- 2.00429 2.00930 2.02778 2.04605 2.07550 Alpha virt. eigenvalues -- 2.09740 2.11482 2.19513 2.20636 2.22131 Alpha virt. eigenvalues -- 2.24025 2.26985 2.27699 2.30892 2.31801 Alpha virt. eigenvalues -- 2.36661 2.41279 2.43914 2.45383 2.46729 Alpha virt. eigenvalues -- 2.48136 2.50341 2.56170 2.59499 2.63469 Alpha virt. eigenvalues -- 2.64358 2.67461 2.69195 2.69725 2.74457 Alpha virt. eigenvalues -- 2.75313 2.79805 2.85806 2.89245 2.94280 Alpha virt. eigenvalues -- 3.12985 3.13780 4.01137 4.10724 4.12811 Alpha virt. eigenvalues -- 4.22915 4.28238 4.35898 4.37473 4.44824 Alpha virt. eigenvalues -- 4.50768 4.60216 4.86341 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17158 -19.17007 -10.28885 -10.23797 -10.23657 1 1 C 1S -0.00001 0.00003 -0.00002 -0.00003 -0.00008 2 2S -0.00003 0.00013 -0.00005 -0.00004 -0.00012 3 2PX -0.00001 0.00002 -0.00004 -0.00004 -0.00019 4 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00001 6 3S 0.00028 -0.00094 0.00005 0.00044 -0.00019 7 3PX 0.00017 -0.00046 0.00023 0.00010 0.00047 8 3PY -0.00016 0.00007 -0.00014 -0.00007 0.00015 9 3PZ 0.00002 -0.00015 0.00007 0.00004 -0.00054 10 4XX -0.00001 0.00001 -0.00002 -0.00002 -0.00008 11 4YY 0.00000 0.00003 -0.00003 -0.00002 -0.00007 12 4ZZ 0.00000 0.00002 -0.00002 -0.00001 -0.00004 13 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 14 4XZ 0.00000 -0.00003 0.00002 -0.00001 -0.00002 15 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00005 16 2 C 1S 0.00003 -0.00001 -0.00002 -0.00009 0.00001 17 2S 0.00013 -0.00003 -0.00005 -0.00012 0.00003 18 2PX 0.00001 -0.00001 -0.00004 -0.00019 0.00005 19 2PY 0.00002 0.00002 -0.00004 -0.00002 -0.00002 20 2PZ -0.00002 0.00000 0.00000 0.00003 0.00004 21 3S -0.00094 0.00028 0.00008 -0.00006 0.00041 22 3PX -0.00046 0.00017 0.00021 0.00044 -0.00013 23 3PY -0.00006 0.00017 0.00018 -0.00013 0.00010 24 3PZ -0.00016 0.00002 0.00007 -0.00051 0.00027 25 4XX 0.00001 -0.00001 -0.00002 -0.00008 0.00002 26 4YY 0.00003 0.00000 -0.00003 -0.00007 0.00001 27 4ZZ 0.00002 0.00000 -0.00002 -0.00004 0.00001 28 4XY 0.00001 0.00001 0.00000 -0.00002 -0.00003 29 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00001 -0.00005 0.00003 31 3 C 1S -0.00002 0.00000 0.00003 -0.00021 0.00015 32 2S -0.00013 0.00002 0.00009 -0.00083 0.00054 33 2PX 0.00005 0.00001 0.00003 -0.00009 0.00000 34 2PY -0.00001 -0.00001 0.00004 -0.00012 0.00007 35 2PZ 0.00003 0.00001 0.00002 -0.00004 0.00003 36 3S 0.00094 -0.00027 -0.00068 0.00346 -0.00251 37 3PX -0.00014 -0.00007 -0.00019 0.00132 -0.00052 38 3PY 0.00037 -0.00015 -0.00042 0.00092 -0.00089 39 3PZ -0.00032 -0.00011 -0.00033 0.00013 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00009 0.00008 41 4YY -0.00001 -0.00001 0.00003 -0.00031 0.00013 42 4ZZ 0.00000 0.00000 0.00003 -0.00021 0.00012 43 4XY -0.00001 -0.00001 -0.00002 0.00014 -0.00007 44 4XZ 0.00001 -0.00001 -0.00002 -0.00012 0.00003 45 4YZ -0.00002 -0.00001 -0.00002 -0.00001 0.00001 46 4 C 1S 0.00002 -0.00001 -0.00002 -0.00019 0.00004 47 2S 0.00004 -0.00004 -0.00004 -0.00033 0.00016 48 2PX 0.00006 -0.00001 -0.00005 -0.00010 0.00000 49 2PY -0.00001 0.00000 -0.00001 -0.00003 -0.00004 50 2PZ -0.00002 0.00000 -0.00004 0.00019 -0.00005 51 3S -0.00057 0.00054 0.00067 0.00031 -0.00036 52 3PX -0.00006 0.00004 0.00004 0.00032 -0.00026 53 3PY -0.00020 0.00013 -0.00015 0.00073 -0.00083 54 3PZ 0.00023 -0.00015 -0.00017 0.00023 -0.00045 55 4XX 0.00007 -0.00002 -0.00004 -0.00020 0.00006 56 4YY 0.00004 -0.00001 -0.00002 -0.00017 0.00004 57 4ZZ 0.00003 -0.00001 0.00000 -0.00018 0.00003 58 4XY -0.00001 0.00001 -0.00002 0.00008 -0.00004 59 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00003 0.00003 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00005 -0.00019 62 2S -0.00004 0.00003 -0.00004 0.00001 -0.00037 63 2PX -0.00001 0.00005 -0.00005 -0.00005 -0.00009 64 2PY 0.00000 0.00001 0.00001 0.00005 0.00000 65 2PZ 0.00000 -0.00002 -0.00003 0.00004 0.00019 66 3S 0.00058 -0.00049 0.00065 -0.00014 0.00050 67 3PX 0.00004 -0.00005 0.00005 -0.00011 0.00039 68 3PY -0.00015 0.00018 0.00013 0.00042 -0.00104 69 3PZ -0.00017 0.00021 -0.00015 -0.00032 0.00034 70 4XX -0.00002 0.00006 -0.00004 -0.00004 -0.00021 71 4YY -0.00001 0.00004 -0.00002 -0.00004 -0.00017 72 4ZZ -0.00001 0.00002 0.00000 -0.00005 -0.00018 73 4XY -0.00001 0.00001 0.00001 0.00000 -0.00008 74 4XZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 75 4YZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 76 6 C 1S 0.00000 -0.00002 0.00003 0.00004 -0.00025 77 2S 0.00002 -0.00013 0.00009 0.00013 -0.00097 78 2PX 0.00001 0.00004 0.00003 -0.00004 -0.00008 79 2PY 0.00001 0.00000 -0.00004 -0.00002 0.00014 80 2PZ 0.00001 0.00003 0.00001 0.00001 -0.00005 81 3S -0.00028 0.00090 -0.00066 -0.00083 0.00409 82 3PX -0.00007 -0.00014 -0.00018 0.00011 0.00139 83 3PY 0.00015 -0.00033 0.00039 0.00046 -0.00115 84 3PZ -0.00010 -0.00034 -0.00026 -0.00017 0.00019 85 4XX -0.00001 0.00003 0.00004 0.00004 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00001 -0.00033 87 4ZZ 0.00000 0.00000 0.00003 0.00001 -0.00024 88 4XY 0.00001 0.00001 0.00002 0.00000 -0.00015 89 4XZ -0.00001 0.00001 -0.00002 -0.00002 -0.00013 90 4YZ 0.00001 0.00002 0.00001 -0.00001 0.00001 91 7 H 1S -0.00002 0.00007 -0.00002 -0.00001 -0.00006 92 2S 0.00001 -0.00002 0.00007 -0.00015 -0.00039 93 8 H 1S 0.00001 0.00001 0.00002 0.00003 -0.00003 94 2S -0.00009 0.00005 0.00010 0.00046 -0.00014 95 9 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00004 96 2S 0.00006 -0.00003 -0.00013 -0.00014 0.00000 97 10 H 1S 0.00003 -0.00001 -0.00003 0.00004 0.00004 98 2S -0.00005 0.00002 -0.00008 -0.00017 0.00003 99 11 H 1S -0.00001 0.00002 -0.00003 0.00006 0.00002 100 2S 0.00002 -0.00004 -0.00008 -0.00004 -0.00016 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00012 102 2S -0.00002 0.00004 -0.00012 -0.00008 -0.00015 103 13 H 1S 0.00001 0.00001 0.00002 -0.00002 0.00004 104 2S 0.00005 -0.00010 0.00010 0.00008 0.00047 105 14 H 1S 0.00007 -0.00002 -0.00002 -0.00005 0.00002 106 2S -0.00002 0.00001 0.00006 -0.00044 0.00005 107 15 C 1S -0.00001 0.00001 -0.00012 0.22264 0.96777 108 2S 0.00005 0.00031 -0.00037 0.01045 0.04850 109 2PX -0.00005 0.00026 0.00005 0.00017 0.00051 110 2PY 0.00003 0.00016 0.00013 0.00029 0.00009 111 2PZ -0.00003 0.00021 0.00002 0.00013 0.00078 112 3S 0.00030 -0.00220 0.00087 0.00379 -0.01937 113 3PX 0.00052 -0.00115 0.00076 0.00005 0.00009 114 3PY -0.00007 -0.00073 -0.00037 -0.00292 0.00329 115 3PZ 0.00047 -0.00095 0.00066 0.00069 -0.00213 116 4XX -0.00003 0.00008 0.00010 -0.00217 -0.00858 117 4YY -0.00012 0.00009 -0.00004 -0.00232 -0.00840 118 4ZZ -0.00005 0.00003 -0.00005 -0.00217 -0.00856 119 4XY 0.00002 0.00007 -0.00004 0.00010 0.00004 120 4XZ -0.00001 0.00005 0.00017 0.00005 0.00028 121 4YZ 0.00003 0.00006 0.00001 -0.00006 -0.00004 122 16 C 1S 0.00001 -0.00001 -0.00012 0.96767 -0.22311 123 2S 0.00030 0.00006 -0.00039 0.04821 -0.01181 124 2PX 0.00026 -0.00005 0.00006 0.00054 -0.00008 125 2PY -0.00016 -0.00003 -0.00014 -0.00023 -0.00022 126 2PZ 0.00021 -0.00003 0.00002 0.00076 -0.00023 127 3S -0.00221 0.00023 0.00114 -0.01608 0.01173 128 3PX -0.00111 0.00053 0.00084 0.00011 0.00004 129 3PY 0.00068 0.00003 0.00061 -0.00184 0.00392 130 3PZ -0.00095 0.00048 0.00080 -0.00174 0.00160 131 4XX 0.00010 -0.00003 0.00011 -0.00864 0.00179 132 4YY 0.00010 -0.00011 -0.00003 -0.00859 0.00158 133 4ZZ 0.00004 -0.00005 -0.00006 -0.00862 0.00179 134 4XY -0.00007 -0.00002 0.00004 -0.00007 -0.00006 135 4XZ 0.00006 -0.00001 0.00018 0.00028 -0.00008 136 4YZ -0.00007 -0.00003 -0.00001 0.00006 0.00003 137 17 C 1S 0.00001 0.00001 0.99304 0.00001 0.00001 138 2S 0.00025 0.00017 0.04853 -0.00048 -0.00029 139 2PX -0.00017 -0.00015 -0.00083 -0.00010 -0.00006 140 2PY -0.00031 0.00029 -0.00007 0.00003 -0.00007 141 2PZ -0.00009 -0.00008 -0.00048 -0.00004 -0.00003 142 3S -0.00192 -0.00185 -0.01345 0.00233 0.00149 143 3PX 0.00052 0.00045 0.00024 -0.00107 -0.00071 144 3PY 0.00084 -0.00078 -0.00004 0.00011 -0.00014 145 3PZ 0.00024 0.00021 0.00021 -0.00086 -0.00052 146 4XX 0.00009 0.00012 -0.00874 0.00012 0.00008 147 4YY 0.00027 0.00032 -0.00876 0.00003 0.00001 148 4ZZ 0.00003 0.00005 -0.00876 -0.00006 -0.00004 149 4XY 0.00012 -0.00014 0.00005 0.00001 -0.00002 150 4XZ 0.00005 0.00006 0.00005 0.00018 0.00011 151 4YZ 0.00007 -0.00008 0.00003 0.00002 -0.00004 152 18 H 1S 0.00007 0.00009 0.00005 -0.00017 -0.00021 153 2S 0.00013 0.00002 0.00026 0.00090 0.00169 154 19 H 1S 0.00009 0.00007 0.00007 -0.00026 -0.00007 155 2S 0.00000 0.00013 0.00037 0.00188 0.00003 156 20 H 1S 0.00011 0.00012 -0.00015 -0.00005 -0.00003 157 2S 0.00006 0.00006 0.00262 0.00007 0.00003 158 21 H 1S 0.00010 0.00011 -0.00013 -0.00013 -0.00008 159 2S 0.00001 0.00003 0.00265 -0.00004 0.00000 160 22 O 1S 0.99270 0.00122 -0.00006 -0.00009 0.00010 161 2S 0.02574 0.00011 0.00007 -0.00005 0.00033 162 2PX -0.00017 0.00001 -0.00010 0.00012 -0.00001 163 2PY 0.00089 -0.00002 0.00000 0.00002 0.00006 164 2PZ -0.00021 0.00001 -0.00006 0.00005 0.00000 165 3S 0.01324 -0.00028 0.00084 0.00152 -0.00280 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111 2PZ 0.64381 112 3S 0.48580 113 3PX 0.26162 114 3PY 0.17183 115 3PZ 0.26041 116 4XX -0.00659 117 4YY 0.00627 118 4ZZ -0.00332 119 4XY 0.01250 120 4XZ 0.01144 121 4YZ 0.01398 122 16 C 1S 1.99217 123 2S 0.70306 124 2PX 0.60588 125 2PY 0.75233 126 2PZ 0.64974 127 3S 0.48752 128 3PX 0.26469 129 3PY 0.17510 130 3PZ 0.25511 131 4XX -0.00620 132 4YY 0.00477 133 4ZZ -0.00164 134 4XY 0.01231 135 4XZ 0.01174 136 4YZ 0.01348 137 17 C 1S 1.99194 138 2S 0.71178 139 2PX 0.68863 140 2PY 0.52310 141 2PZ 0.75926 142 3S 0.46067 143 3PX 0.20973 144 3PY 0.10369 145 3PZ 0.27489 146 4XX 0.01026 147 4YY 0.00300 148 4ZZ 0.01243 149 4XY 0.02136 150 4XZ 0.01092 151 4YZ 0.01401 152 18 H 1S 0.52957 153 2S 0.31020 154 19 H 1S 0.52868 155 2S 0.30945 156 20 H 1S 0.54039 157 2S 0.30670 158 21 H 1S 0.53979 159 2S 0.32355 160 22 O 1S 1.99234 161 2S 0.89869 162 2PX 0.91343 163 2PY 0.95894 164 2PZ 1.04300 165 3S 1.00785 166 3PX 0.49418 167 3PY 0.56000 168 3PZ 0.59533 169 4XX 0.00296 170 4YY -0.00114 171 4ZZ -0.00698 172 4XY 0.00863 173 4XZ 0.00407 174 4YZ 0.00612 175 23 O 1S 1.99240 176 2S 0.90188 177 2PX 0.90935 178 2PY 0.94594 179 2PZ 1.04308 180 3S 1.01901 181 3PX 0.49852 182 3PY 0.56153 183 3PZ 0.60049 184 4XX 0.00201 185 4YY -0.00038 186 4ZZ -0.00799 187 4XY 0.00847 188 4XZ 0.00406 189 4YZ 0.00593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075862 0.329307 -0.035027 -0.030413 -0.025004 0.370606 2 C 0.329307 5.076982 0.370705 -0.025160 -0.030213 -0.035306 3 C -0.035027 0.370705 4.995947 0.567229 -0.040333 -0.023371 4 C -0.030413 -0.025160 0.567229 4.871149 0.512743 -0.040549 5 C -0.025004 -0.030213 -0.040333 0.512743 4.868315 0.567502 6 C 0.370606 -0.035306 -0.023371 -0.040549 0.567502 4.995927 7 H 0.357088 -0.028504 0.001606 0.000905 0.003470 -0.037723 8 H -0.035286 0.368109 -0.034189 -0.005815 0.001882 0.002229 9 H 0.005230 -0.053132 0.361460 -0.038505 0.007084 0.000198 10 H -0.000122 0.005611 -0.049504 0.367031 -0.050577 0.005908 11 H 0.005623 -0.000125 0.005911 -0.050685 0.367014 -0.049492 12 H -0.053117 0.005222 0.000188 0.007080 -0.038468 0.361621 13 H 0.367952 -0.035419 0.002296 0.001859 -0.005799 -0.034176 14 H -0.028716 0.356699 -0.037644 0.003495 0.000895 0.001693 15 C -0.015694 -0.008737 -0.005501 -0.027271 -0.012623 0.107729 16 C -0.008876 -0.016363 0.108952 -0.013669 -0.026988 -0.005072 17 C -0.000012 -0.000008 0.000958 0.001600 0.001622 0.000840 18 H -0.002228 0.000165 0.001509 0.001067 -0.000359 -0.023504 19 H 0.000174 -0.002026 -0.024700 -0.000310 0.001134 0.001533 20 H -0.000007 -0.000007 0.000389 -0.000210 -0.000175 0.000385 21 H 0.000003 0.000003 -0.000090 0.000181 0.000180 -0.000082 22 O 0.000168 0.000379 -0.019798 0.001970 0.002254 -0.000144 23 O 0.000375 0.000159 -0.000077 0.002186 0.001780 -0.019565 7 8 9 10 11 12 1 C 0.357088 -0.035286 0.005230 -0.000122 0.005623 -0.053117 2 C -0.028504 0.368109 -0.053132 0.005611 -0.000125 0.005222 3 C 0.001606 -0.034189 0.361460 -0.049504 0.005911 0.000188 4 C 0.000905 -0.005815 -0.038505 0.367031 -0.050685 0.007080 5 C 0.003470 0.001882 0.007084 -0.050577 0.367014 -0.038468 6 C -0.037723 0.002229 0.000198 0.005908 -0.049492 0.361621 7 H 0.624965 0.004728 -0.000165 0.000016 -0.000186 -0.001181 8 H 0.004728 0.601979 -0.000558 -0.000058 -0.000001 -0.000110 9 H -0.000165 -0.000558 0.611026 -0.007931 -0.000146 -0.000004 10 H 0.000016 -0.000058 -0.007931 0.614668 -0.007092 -0.000146 11 H -0.000186 -0.000001 -0.000146 -0.007092 0.614322 -0.007944 12 H -0.001181 -0.000110 -0.000004 -0.000146 -0.007944 0.610537 13 H -0.043728 -0.010673 -0.000108 -0.000001 -0.000060 -0.000559 14 H -0.011518 -0.043424 -0.001190 -0.000186 0.000016 -0.000164 15 C -0.005037 0.000382 0.000939 0.000233 0.000213 -0.008757 16 C 0.000441 0.002095 -0.008920 0.000173 0.000240 0.000926 17 C -0.000009 0.000001 -0.000076 0.000085 0.000094 -0.000079 18 H 0.007435 0.000015 -0.000041 0.000010 -0.000102 0.000021 19 H -0.000517 -0.000266 0.000052 -0.000105 0.000011 -0.000044 20 H -0.000001 0.000000 0.000003 0.000196 0.000190 0.000002 21 H 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 22 O -0.000004 -0.000024 0.000721 0.000305 -0.000018 -0.000012 23 O 0.000144 -0.000001 -0.000011 -0.000015 0.000294 0.000755 13 14 15 16 17 18 1 C 0.367952 -0.028716 -0.015694 -0.008876 -0.000012 -0.002228 2 C -0.035419 0.356699 -0.008737 -0.016363 -0.000008 0.000165 3 C 0.002296 -0.037644 -0.005501 0.108952 0.000958 0.001509 4 C 0.001859 0.003495 -0.027271 -0.013669 0.001600 0.001067 5 C -0.005799 0.000895 -0.012623 -0.026988 0.001622 -0.000359 6 C -0.034176 0.001693 0.107729 -0.005072 0.000840 -0.023504 7 H -0.043728 -0.011518 -0.005037 0.000441 -0.000009 0.007435 8 H -0.010673 -0.043424 0.000382 0.002095 0.000001 0.000015 9 H -0.000108 -0.001190 0.000939 -0.008920 -0.000076 -0.000041 10 H -0.000001 -0.000186 0.000233 0.000173 0.000085 0.000010 11 H -0.000060 0.000016 0.000213 0.000240 0.000094 -0.000102 12 H -0.000559 -0.000164 -0.008757 0.000926 -0.000079 0.000021 13 H 0.602842 0.004732 0.002026 0.000390 0.000001 -0.000234 14 H 0.004732 0.625382 0.000467 -0.005196 -0.000011 -0.000476 15 C 0.002026 0.000467 4.908077 0.514715 -0.060879 0.366942 16 C 0.000390 -0.005196 0.514715 4.914514 -0.063114 -0.043484 17 C 0.000001 -0.000011 -0.060879 -0.063114 4.668819 0.006111 18 H -0.000234 -0.000476 0.366942 -0.043484 0.006111 0.563142 19 H 0.000015 0.007768 -0.044207 0.364912 0.005573 -0.000590 20 H 0.000000 -0.000001 0.004252 0.004442 0.366886 -0.000329 21 H 0.000000 0.000000 0.005039 0.005143 0.348625 0.000317 22 O -0.000001 0.000142 -0.040020 0.233846 0.265489 0.002225 23 O -0.000024 -0.000004 0.234751 -0.039024 0.253150 -0.037842 19 20 21 22 23 1 C 0.000174 -0.000007 0.000003 0.000168 0.000375 2 C -0.002026 -0.000007 0.000003 0.000379 0.000159 3 C -0.024700 0.000389 -0.000090 -0.019798 -0.000077 4 C -0.000310 -0.000210 0.000181 0.001970 0.002186 5 C 0.001134 -0.000175 0.000180 0.002254 0.001780 6 C 0.001533 0.000385 -0.000082 -0.000144 -0.019565 7 H -0.000517 -0.000001 0.000000 -0.000004 0.000144 8 H -0.000266 0.000000 0.000000 -0.000024 -0.000001 9 H 0.000052 0.000003 0.000000 0.000721 -0.000011 10 H -0.000105 0.000196 0.000001 0.000305 -0.000015 11 H 0.000011 0.000190 0.000001 -0.000018 0.000294 12 H -0.000044 0.000002 0.000000 -0.000012 0.000755 13 H 0.000015 0.000000 0.000000 -0.000001 -0.000024 14 H 0.007768 -0.000001 0.000000 0.000142 -0.000004 15 C -0.044207 0.004252 0.005039 -0.040020 0.234751 16 C 0.364912 0.004442 0.005143 0.233846 -0.039024 17 C 0.005573 0.366886 0.348625 0.265489 0.253150 18 H -0.000590 -0.000329 0.000317 0.002225 -0.037842 19 H 0.562465 -0.000343 0.000383 -0.034821 0.002030 20 H -0.000343 0.614575 -0.069621 -0.038579 -0.034955 21 H 0.000383 -0.069621 0.661775 -0.045109 -0.043411 22 O -0.034821 -0.038579 -0.045109 8.187922 -0.039478 23 O 0.002030 -0.034955 -0.043411 -0.039478 8.203082 Mulliken charges: 1 1 C -0.277885 2 C -0.278342 3 C -0.146918 4 C -0.105909 5 C -0.105337 6 C -0.147186 7 H 0.127775 8 H 0.148985 9 H 0.124074 10 H 0.121499 11 H 0.121922 12 H 0.124232 13 H 0.148670 14 H 0.127241 15 C 0.082961 16 C 0.079917 17 C 0.204333 18 H 0.160230 19 H 0.161879 20 H 0.152909 21 H 0.136662 22 O -0.477414 23 O -0.484297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001440 2 C -0.002116 3 C -0.022844 4 C 0.015590 5 C 0.016585 6 C -0.022954 15 C 0.243191 16 C 0.241796 17 C 0.493904 22 O -0.477414 23 O -0.484297 APT charges: 1 1 C -0.926975 2 C -0.928203 3 C -0.552000 4 C -0.458413 5 C -0.458140 6 C -0.550383 7 H 0.388412 8 H 0.581218 9 H 0.474441 10 H 0.484274 11 H 0.484362 12 H 0.474203 13 H 0.581478 14 H 0.389602 15 C -0.385517 16 C -0.378410 17 C -0.639889 18 H 0.486190 19 H 0.476992 20 H 0.428509 21 H 0.599268 22 O -0.283810 23 O -0.287212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042915 2 C 0.042616 3 C -0.077558 4 C 0.025862 5 C 0.026222 6 C -0.076179 15 C 0.100674 16 C 0.098582 17 C 0.387889 22 O -0.283810 23 O -0.287212 Electronic spatial extent (au): = 1489.3016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1161 Y= -0.0532 Z= -0.9255 Tot= 0.9343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7953 YY= -66.4203 ZZ= -62.1546 XY= -0.2056 XZ= 3.2493 YZ= -0.0118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3281 YY= -2.2969 ZZ= 1.9688 XY= -0.2056 XZ= 3.2493 YZ= -0.0118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6216 YYY= 0.1089 ZZZ= -1.5866 XYY= -4.2272 XXY= -0.4565 XXZ= 0.9269 XZZ= 11.0961 YZZ= -0.0843 YYZ= -2.9114 XYZ= -0.1842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.5953 YYYY= -457.0527 ZZZZ= -379.0471 XXXY= -1.3684 XXXZ= 18.7481 YYYX= -0.1801 YYYZ= -0.2118 ZZZX= 9.4821 ZZZY= 0.2377 XXYY= -281.8330 XXZZ= -256.0821 YYZZ= -135.5340 XXYZ= -0.0839 YYXZ= 1.3504 ZZXY= -0.0608 N-N= 6.475230165323D+02 E-N=-2.460099703470D+03 KE= 4.958129695790D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171580 29.026282 2 O -19.170065 29.027117 3 O -10.288855 15.888959 4 O -10.237969 15.883908 5 O -10.236571 15.888674 6 O -10.185588 15.882044 7 O -10.185381 15.886963 8 O -10.185050 15.888850 9 O -10.184690 15.887976 10 O -10.168913 15.877593 11 O -10.168288 15.885049 12 O -1.097116 2.296949 13 O -1.006989 2.774338 14 O -0.830073 1.393920 15 O -0.760150 1.726210 16 O -0.735681 1.473586 17 O -0.729523 1.511962 18 O -0.643356 1.883654 19 O -0.608366 1.704626 20 O -0.606284 1.489968 21 O -0.585087 1.405432 22 O -0.529606 1.313272 23 O -0.497501 1.155127 24 O -0.494017 1.051747 25 O -0.470517 1.358766 26 O -0.454711 1.184628 27 O -0.447256 1.483576 28 O -0.433977 1.555005 29 O -0.408548 1.379598 30 O -0.397080 1.220051 31 O -0.390066 1.493257 32 O -0.383035 1.519023 33 O -0.360692 1.358992 34 O -0.352296 2.449705 35 O -0.347382 1.405645 36 O -0.335585 1.926581 37 O -0.322683 1.409715 38 O -0.317359 1.378014 39 O -0.277583 1.452766 40 O -0.196045 1.365827 41 O -0.186470 1.761131 42 V -0.004822 1.487283 43 V 0.016998 1.619277 44 V 0.081135 0.908041 45 V 0.107422 1.703069 46 V 0.111160 1.237786 47 V 0.117207 0.932931 48 V 0.130640 1.035542 49 V 0.135026 1.224791 50 V 0.137609 1.779324 51 V 0.152632 1.428478 52 V 0.167790 1.312194 53 V 0.170805 1.190980 54 V 0.175275 1.545462 55 V 0.177782 1.919011 56 V 0.197827 1.266037 57 V 0.202060 1.682021 58 V 0.202465 1.472724 59 V 0.242944 1.360752 60 V 0.243753 1.433710 61 V 0.247962 1.289018 62 V 0.305770 1.658963 63 V 0.317039 1.461015 64 V 0.336349 1.807263 65 V 0.370371 2.385760 66 V 0.434947 1.964869 67 V 0.470360 1.807654 68 V 0.482230 1.861518 69 V 0.486912 1.781361 70 V 0.503532 1.872328 71 V 0.525105 2.324454 72 V 0.532938 1.825822 73 V 0.544098 2.660477 74 V 0.570520 2.023727 75 V 0.574116 2.118464 76 V 0.580709 1.927175 77 V 0.582984 2.250897 78 V 0.606571 2.026150 79 V 0.625530 1.940286 80 V 0.647235 2.543486 81 V 0.651575 2.596066 82 V 0.680759 2.401628 83 V 0.695253 2.242330 84 V 0.725826 2.426301 85 V 0.738151 2.494360 86 V 0.756512 2.419048 87 V 0.767368 2.302460 88 V 0.805776 2.688881 89 V 0.819636 2.586329 90 V 0.823000 2.487960 91 V 0.836656 2.549957 92 V 0.838487 2.454745 93 V 0.849466 2.726397 94 V 0.853402 2.535289 95 V 0.866220 2.760236 96 V 0.876235 2.481891 97 V 0.888275 2.765561 98 V 0.891175 2.714208 99 V 0.894951 2.416838 100 V 0.903129 2.665178 101 V 0.921301 2.624465 102 V 0.947691 2.584652 103 V 0.963089 2.721244 104 V 0.970774 2.565123 105 V 0.989354 2.537955 106 V 1.016510 2.708010 107 V 1.049871 2.475601 108 V 1.061289 2.919981 109 V 1.122354 2.530790 110 V 1.131615 2.591860 111 V 1.136966 2.528773 112 V 1.140054 2.927526 113 V 1.199185 2.686329 114 V 1.200551 2.472962 115 V 1.247321 2.430911 116 V 1.280745 2.443326 117 V 1.322982 2.511329 118 V 1.333536 3.150080 119 V 1.404968 2.552253 120 V 1.417742 2.604415 121 V 1.441886 2.592462 122 V 1.465574 2.614320 123 V 1.476745 2.625949 124 V 1.534202 2.754254 125 V 1.540244 2.841049 126 V 1.595046 2.783444 127 V 1.630659 2.798997 128 V 1.635849 2.827033 129 V 1.699117 2.902588 130 V 1.723216 2.858079 131 V 1.743523 2.867932 132 V 1.761061 3.105746 133 V 1.785805 3.031605 134 V 1.857507 3.087964 135 V 1.872555 3.340584 136 V 1.876203 3.232471 137 V 1.894788 3.279032 138 V 1.941461 3.337824 139 V 1.951198 3.639262 140 V 1.967195 3.408527 141 V 1.970719 3.417624 142 V 2.004290 3.658293 143 V 2.009296 3.548654 144 V 2.027783 3.563417 145 V 2.046048 3.577458 146 V 2.075505 3.493218 147 V 2.097401 3.482921 148 V 2.114823 3.520521 149 V 2.195132 3.706677 150 V 2.206360 3.543312 151 V 2.221314 3.652536 152 V 2.240254 3.495069 153 V 2.269846 3.526092 154 V 2.276986 3.601925 155 V 2.308920 3.693948 156 V 2.318014 3.595660 157 V 2.366607 3.753912 158 V 2.412795 3.846630 159 V 2.439138 3.743666 160 V 2.453833 3.844963 161 V 2.467295 3.887614 162 V 2.481356 3.839139 163 V 2.503407 4.026013 164 V 2.561704 3.943415 165 V 2.594985 4.412438 166 V 2.634685 4.405466 167 V 2.643584 4.255817 168 V 2.674613 4.223500 169 V 2.691955 4.390908 170 V 2.697254 4.324367 171 V 2.744566 4.257227 172 V 2.753130 4.307662 173 V 2.798055 4.602171 174 V 2.858064 4.512286 175 V 2.892454 4.619885 176 V 2.942798 4.757442 177 V 3.129846 4.934721 178 V 3.137801 4.878771 179 V 4.011372 10.886114 180 V 4.107237 10.774453 181 V 4.128112 10.140182 182 V 4.229154 10.341462 183 V 4.282380 10.224881 184 V 4.358984 10.432850 185 V 4.374727 10.263796 186 V 4.448239 10.386077 187 V 4.507683 10.505057 188 V 4.602163 10.564372 189 V 4.863414 11.497890 Total kinetic energy from orbitals= 4.958129695790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.479 0.504 178.365 -16.994 -0.252 166.255 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 0.000138873 -0.000037635 -0.000227175 2 6 0.000291151 0.000070262 -0.000080545 3 6 -0.000063186 0.000053855 0.000293234 4 6 -0.000270813 -0.000287168 -0.000029150 5 6 -0.000085859 0.000032429 -0.000105589 6 6 0.000022328 0.000015073 -0.000005855 7 1 0.000035918 -0.000062468 0.000113473 8 1 0.000008458 -0.000038776 0.000051390 9 1 0.000078114 0.000006102 -0.000036780 10 1 0.000144702 -0.000001488 -0.000049005 11 1 0.000142210 0.000013440 -0.000046971 12 1 0.000063135 -0.000043903 -0.000018927 13 1 -0.000011978 0.000002204 0.000089320 14 1 0.000016546 0.000026073 -0.000002197 15 6 0.000621734 0.009008878 -0.003211030 16 6 -0.000498165 0.001649383 -0.001050947 17 6 -0.001596991 0.009552148 -0.003260020 18 1 -0.004637809 -0.003486304 -0.002021069 19 1 -0.000264746 0.000240694 0.000025624 20 1 -0.001526109 0.001547927 -0.000774991 21 1 -0.001166797 0.000409032 0.000156623 22 8 0.000957466 0.004003557 0.001945599 23 8 0.007601819 -0.022673315 0.008244989 ------------------------------------------------------------------- Cartesian Forces: Max 0.022673315 RMS 0.003624023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014755073 RMS 0.001502881 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 --- -0.02832 -0.00013 0.00041 0.00255 0.00312 Eigenvalues --- 0.00493 0.00837 0.01261 0.01400 0.01444 Eigenvalues --- 0.01610 0.01632 0.01978 0.01983 0.02547 Eigenvalues --- 0.02758 0.03099 0.03242 0.03497 0.03623 Eigenvalues --- 0.03887 0.03941 0.04385 0.04846 0.05042 Eigenvalues --- 0.05644 0.05956 0.06967 0.07141 0.08326 Eigenvalues --- 0.08937 0.09515 0.09892 0.11064 0.11534 Eigenvalues --- 0.11828 0.12104 0.12982 0.14632 0.16750 Eigenvalues --- 0.21933 0.22638 0.24077 0.24656 0.28469 Eigenvalues --- 0.29547 0.29729 0.31532 0.32495 0.32640 Eigenvalues --- 0.32830 0.32998 0.34212 0.35292 0.35369 Eigenvalues --- 0.35386 0.35546 0.35731 0.35880 0.40838 Eigenvalues --- 0.41957 0.42592 0.43787 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 -0.55085 -0.54625 0.15909 -0.15757 -0.13828 D84 D34 D53 D22 D10 1 0.12983 -0.12507 0.12355 0.11843 -0.11770 RFO step: Lambda0=7.075477048D-07 Lambda=-2.43239447D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05160712 RMS(Int)= 0.02500640 Iteration 2 RMS(Cart)= 0.03253602 RMS(Int)= 0.00361360 Iteration 3 RMS(Cart)= 0.00163724 RMS(Int)= 0.00329428 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00329428 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00329428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94403 0.00046 0.00000 -0.00089 0.00133 2.94536 R2 2.86252 0.00039 0.00000 -0.00046 0.00000 2.86252 R3 2.07565 -0.00056 0.00000 -0.00010 -0.00029 2.07536 R4 2.07633 0.00003 0.00000 0.00001 0.00001 2.07633 R5 2.86323 0.00011 0.00000 -0.00145 -0.00065 2.86258 R6 2.07617 0.00002 0.00000 0.00014 0.00014 2.07630 R7 2.07555 -0.00009 0.00000 0.00012 -0.00013 2.07542 R8 2.61445 -0.00065 0.00000 -0.00161 -0.00205 2.61240 R9 2.05780 0.00001 0.00000 0.00012 0.00012 2.05792 R10 4.35141 0.00024 0.00000 -0.01348 -0.01363 4.33778 R11 2.66697 -0.00056 0.00000 -0.00001 -0.00105 2.66592 R12 2.05462 0.00002 0.00000 -0.00075 -0.00075 2.05387 R13 2.61339 -0.00025 0.00000 -0.00060 -0.00115 2.61224 R14 2.05470 0.00003 0.00000 -0.00072 -0.00072 2.05399 R15 2.05774 -0.00003 0.00000 0.00012 0.00012 2.05787 R16 4.36970 0.00006 0.00000 -0.02776 -0.02741 4.34230 R17 4.46207 -0.00074 0.00000 -0.01679 -0.01679 4.44529 R18 4.42251 0.00001 0.00000 0.01962 0.01926 4.44177 R19 2.61217 -0.00345 0.00000 0.00200 0.00134 2.61350 R20 2.04282 0.00063 0.00000 0.00080 0.00076 2.04358 R21 2.62465 0.00135 0.00000 0.00830 0.00905 2.63369 R22 2.04322 0.00000 0.00000 0.00105 0.00105 2.04426 R23 2.62701 0.00166 0.00000 0.00596 0.00556 2.63257 R24 2.07061 -0.00094 0.00000 -0.00600 -0.00600 2.06460 R25 2.08437 -0.00112 0.00000 0.00737 0.00737 2.09174 R26 2.68709 -0.00143 0.00000 -0.00571 -0.00695 2.68014 R27 2.75548 -0.01476 0.00000 -0.08061 -0.08021 2.67527 A1 1.96894 -0.00041 0.00000 0.00010 -0.00011 1.96884 A2 1.93716 -0.00031 0.00000 -0.00116 -0.00067 1.93649 A3 1.90495 0.00032 0.00000 0.00123 0.00124 1.90619 A4 1.92328 0.00055 0.00000 -0.00044 -0.00063 1.92266 A5 1.88626 -0.00001 0.00000 0.00009 0.00009 1.88635 A6 1.83779 -0.00011 0.00000 0.00025 0.00014 1.83792 A7 1.96893 0.00002 0.00000 -0.00003 -0.00051 1.96842 A8 1.90526 0.00015 0.00000 0.00091 0.00104 1.90630 A9 1.93686 -0.00011 0.00000 -0.00030 0.00005 1.93691 A10 1.88553 -0.00017 0.00000 0.00113 0.00118 1.88671 A11 1.92343 0.00007 0.00000 -0.00148 -0.00134 1.92209 A12 1.83841 0.00003 0.00000 -0.00017 -0.00034 1.83807 A13 2.10341 0.00003 0.00000 0.00453 0.00421 2.10762 A14 2.02315 0.00024 0.00000 0.00002 0.00098 2.02413 A15 1.64321 -0.00010 0.00000 0.00555 0.00504 1.64826 A16 2.07680 -0.00027 0.00000 -0.00078 -0.00146 2.07534 A17 1.70700 -0.00006 0.00000 -0.01552 -0.01535 1.69165 A18 1.73619 0.00018 0.00000 0.00170 0.00200 1.73820 A19 2.06817 -0.00002 0.00000 0.00025 0.00084 2.06901 A20 2.09738 -0.00001 0.00000 -0.00046 -0.00073 2.09665 A21 2.09126 -0.00003 0.00000 -0.00100 -0.00139 2.08987 A22 2.06934 0.00030 0.00000 -0.00045 0.00004 2.06937 A23 2.09097 -0.00020 0.00000 -0.00060 -0.00091 2.09006 A24 2.09687 -0.00017 0.00000 0.00000 -0.00024 2.09663 A25 2.10565 -0.00011 0.00000 0.00182 0.00156 2.10721 A26 2.02371 0.00048 0.00000 -0.00014 0.00061 2.02432 A27 1.63929 -0.00004 0.00000 0.00916 0.00876 1.64806 A28 2.07739 -0.00035 0.00000 -0.00113 -0.00167 2.07572 A29 1.70274 -0.00019 0.00000 -0.01024 -0.00985 1.69289 A30 1.73636 0.00020 0.00000 0.00023 0.00032 1.73668 A31 1.77707 -0.00030 0.00000 -0.00752 -0.00740 1.76967 A32 1.77334 -0.00015 0.00000 -0.00274 -0.00293 1.77041 A33 1.86542 0.00044 0.00000 0.00114 0.00084 1.86626 A34 1.55052 -0.00038 0.00000 -0.00120 -0.00118 1.54935 A35 1.80515 0.00125 0.00000 -0.03381 -0.02999 1.77516 A36 2.24615 -0.00072 0.00000 -0.02035 -0.01937 2.22678 A37 1.93376 -0.00428 0.00000 -0.03155 -0.03753 1.89623 A38 1.96001 0.00472 0.00000 0.07334 0.07636 2.03637 A39 1.87005 0.00028 0.00000 0.00093 0.00159 1.87165 A40 1.54919 -0.00023 0.00000 -0.00044 -0.00054 1.54865 A41 1.80314 0.00010 0.00000 -0.03751 -0.03604 1.76710 A42 2.21693 0.00017 0.00000 0.00470 0.00529 2.22222 A43 1.90462 -0.00129 0.00000 -0.00600 -0.01186 1.89276 A44 2.02109 0.00114 0.00000 0.02116 0.02514 2.04623 A45 1.92163 0.00087 0.00000 0.00700 0.00674 1.92836 A46 1.91462 0.00109 0.00000 -0.00906 -0.00470 1.90992 A47 1.92236 -0.00148 0.00000 -0.00803 -0.00215 1.92021 A48 1.91825 0.00104 0.00000 0.00409 0.00906 1.92731 A49 1.90060 0.00028 0.00000 0.01548 0.01890 1.91950 A50 1.88599 -0.00185 0.00000 -0.00960 -0.02869 1.85730 A51 1.79146 0.00082 0.00000 0.01842 0.01802 1.80948 A52 1.81683 0.00016 0.00000 -0.00858 -0.00866 1.80817 A53 1.86406 0.00102 0.00000 -0.01594 -0.03875 1.82531 A54 1.83007 0.00634 0.00000 0.01946 -0.00410 1.82597 D1 -0.00668 0.00008 0.00000 0.00886 0.00890 0.00222 D2 2.08967 -0.00001 0.00000 0.01089 0.01077 2.10044 D3 -2.17486 0.00005 0.00000 0.01106 0.01100 -2.16386 D4 2.16156 0.00026 0.00000 0.00747 0.00748 2.16904 D5 -2.02527 0.00017 0.00000 0.00950 0.00935 -2.01592 D6 -0.00662 0.00023 0.00000 0.00967 0.00958 0.00296 D7 -2.10375 0.00014 0.00000 0.00784 0.00800 -2.09575 D8 -0.00740 0.00004 0.00000 0.00987 0.00987 0.00247 D9 2.01125 0.00011 0.00000 0.01004 0.01010 2.02135 D10 -0.54828 -0.00011 0.00000 -0.00152 -0.00151 -0.54979 D11 3.00731 -0.00008 0.00000 -0.00263 -0.00240 3.00491 D12 1.21767 -0.00037 0.00000 -0.00757 -0.00740 1.21027 D13 -2.72412 0.00018 0.00000 0.00026 -0.00007 -2.72419 D14 0.83147 0.00021 0.00000 -0.00085 -0.00096 0.83051 D15 -0.95817 -0.00008 0.00000 -0.00579 -0.00596 -0.96413 D16 1.55949 0.00003 0.00000 0.00015 0.00004 1.55953 D17 -1.16810 0.00005 0.00000 -0.00097 -0.00085 -1.16895 D18 -2.95775 -0.00024 0.00000 -0.00591 -0.00584 -2.96359 D19 -1.58212 0.00044 0.00000 0.00719 0.00754 -1.57458 D20 0.61185 0.00009 0.00000 0.00615 0.00645 0.61830 D21 2.64197 0.00028 0.00000 0.00618 0.00633 2.64830 D22 0.55970 0.00014 0.00000 -0.01227 -0.01241 0.54729 D23 -3.00463 0.00008 0.00000 -0.00308 -0.00330 -3.00793 D24 -1.21326 0.00027 0.00000 0.00169 0.00174 -1.21152 D25 -1.54795 0.00005 0.00000 -0.01416 -0.01419 -1.56215 D26 1.17090 -0.00001 0.00000 -0.00497 -0.00509 1.16581 D27 2.96227 0.00018 0.00000 -0.00020 -0.00004 2.96223 D28 2.73525 0.00007 0.00000 -0.01381 -0.01374 2.72151 D29 -0.82908 0.00000 0.00000 -0.00462 -0.00463 -0.83371 D30 0.96228 0.00019 0.00000 0.00015 0.00042 0.96270 D31 1.57003 -0.00011 0.00000 0.00716 0.00672 1.57675 D32 -0.62380 -0.00011 0.00000 0.00850 0.00833 -0.61548 D33 -2.65347 0.00004 0.00000 0.00799 0.00779 -2.64569 D34 -0.58759 -0.00024 0.00000 0.00764 0.00745 -0.58014 D35 2.79909 0.00007 0.00000 0.01327 0.01342 2.81252 D36 2.98950 -0.00029 0.00000 -0.00207 -0.00255 2.98695 D37 0.09300 0.00001 0.00000 0.00356 0.00343 0.09642 D38 1.14953 -0.00039 0.00000 0.00565 0.00485 1.15438 D39 -1.74697 -0.00008 0.00000 0.01129 0.01082 -1.73615 D40 1.13038 0.00005 0.00000 -0.00811 -0.00772 1.12266 D41 -1.11375 -0.00010 0.00000 -0.01317 -0.01352 -1.12727 D42 3.14054 -0.00123 0.00000 -0.03142 -0.03612 3.10442 D43 -0.99175 0.00005 0.00000 -0.01125 -0.01045 -1.00219 D44 3.04731 -0.00011 0.00000 -0.01631 -0.01625 3.03107 D45 1.01842 -0.00123 0.00000 -0.03456 -0.03885 0.97957 D46 -3.10807 0.00030 0.00000 -0.00656 -0.00522 -3.11329 D47 0.93100 0.00015 0.00000 -0.01162 -0.01102 0.91998 D48 -1.09790 -0.00098 0.00000 -0.02987 -0.03362 -1.13152 D49 0.00158 0.00002 0.00000 0.00043 0.00044 0.00202 D50 -2.89740 0.00033 0.00000 0.00523 0.00549 -2.89191 D51 2.89897 -0.00028 0.00000 -0.00511 -0.00542 2.89355 D52 -0.00001 0.00002 0.00000 -0.00031 -0.00037 -0.00038 D53 0.58185 0.00023 0.00000 -0.00395 -0.00372 0.57813 D54 -2.98623 0.00040 0.00000 -0.00254 -0.00225 -2.98848 D55 -1.14850 0.00042 0.00000 -0.00886 -0.00833 -1.15683 D56 -2.80320 -0.00008 0.00000 -0.00885 -0.00889 -2.81209 D57 -0.08809 0.00009 0.00000 -0.00745 -0.00742 -0.09551 D58 1.74964 0.00011 0.00000 -0.01377 -0.01350 1.73614 D59 -1.12654 -0.00025 0.00000 -0.00211 -0.00264 -1.12918 D60 1.14830 -0.00107 0.00000 -0.02409 -0.02361 1.12469 D61 3.11470 0.00380 0.00000 0.04860 0.05219 -3.11629 D62 0.99638 -0.00040 0.00000 -0.00010 -0.00095 0.99542 D63 -3.01196 -0.00122 0.00000 -0.02208 -0.02192 -3.03389 D64 -1.04557 0.00365 0.00000 0.05061 0.05388 -0.99169 D65 3.11217 -0.00077 0.00000 -0.00405 -0.00530 3.10687 D66 -0.89617 -0.00158 0.00000 -0.02602 -0.02627 -0.92244 D67 1.07023 0.00329 0.00000 0.04667 0.04953 1.11976 D68 0.36861 -0.00042 0.00000 -0.02694 -0.02700 0.34161 D69 -0.33293 -0.00014 0.00000 -0.01265 -0.01292 -0.34585 D70 -0.00270 0.00004 0.00000 0.00643 0.00653 0.00383 D71 1.77389 0.00005 0.00000 0.00884 0.00966 1.78354 D72 -1.94396 0.00039 0.00000 0.05214 0.05256 -1.89140 D73 -1.79114 0.00052 0.00000 0.01700 0.01671 -1.77444 D74 -0.01456 0.00053 0.00000 0.01941 0.01983 0.00527 D75 2.55078 0.00087 0.00000 0.06271 0.06273 2.61351 D76 1.95232 -0.00031 0.00000 -0.04778 -0.04499 1.90733 D77 -2.55428 -0.00031 0.00000 -0.04537 -0.04186 -2.59614 D78 0.01106 0.00004 0.00000 -0.00207 0.00104 0.01209 D79 -0.66108 0.00025 0.00000 0.01372 0.01375 -0.64734 D80 1.27358 0.00030 0.00000 0.00843 0.00854 1.28213 D81 -2.47705 -0.00134 0.00000 0.04488 0.04080 -2.43625 D82 2.04703 -0.00029 0.00000 0.19123 0.19113 2.23816 D83 0.05376 0.00040 0.00000 0.22127 0.21972 0.27348 D84 -2.58989 0.00111 0.00000 0.19521 0.19537 -2.39452 D85 0.64280 0.00013 0.00000 0.00672 0.00713 0.64993 D86 -1.28881 -0.00009 0.00000 0.00465 0.00413 -1.28468 D87 2.46149 0.00024 0.00000 -0.03321 -0.03121 2.43028 D88 -2.05841 0.00002 0.00000 -0.20424 -0.19940 -2.25781 D89 -0.07314 -0.00014 0.00000 -0.22376 -0.21885 -0.29199 D90 2.56413 -0.00009 0.00000 -0.19068 -0.18661 2.37752 D91 2.20179 -0.00195 0.00000 0.33784 0.33354 2.53534 D92 -1.96619 0.00049 0.00000 0.34333 0.34469 -1.62150 D93 0.10569 0.00033 0.00000 0.35866 0.35549 0.46118 D94 -2.18893 0.00019 0.00000 -0.33408 -0.33212 -2.52105 D95 1.98538 -0.00014 0.00000 -0.34751 -0.35126 1.63412 D96 -0.09770 -0.00049 0.00000 -0.35565 -0.35595 -0.45365 Item Value Threshold Converged? Maximum Force 0.014755 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.598809 0.001800 NO RMS Displacement 0.081456 0.001200 NO Predicted change in Energy=-1.663088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075630 0.792575 -0.718925 2 6 0 -2.079168 -0.765890 -0.740514 3 6 0 -1.127887 -1.368716 0.272562 4 6 0 -0.865923 -0.724247 1.467185 5 6 0 -0.860447 0.686372 1.485096 6 6 0 -1.119609 1.363383 0.308088 7 1 0 -1.848968 1.198603 -1.713851 8 1 0 -3.091729 -1.128489 -0.515894 9 1 0 -0.991266 -2.447608 0.215442 10 1 0 -0.444562 -1.275719 2.303608 11 1 0 -0.435244 1.213351 2.335329 12 1 0 -0.976118 2.442457 0.278492 13 1 0 -3.086031 1.153263 -0.481774 14 1 0 -1.851364 -1.145695 -1.745522 15 6 0 0.769201 0.698388 -0.818973 16 6 0 0.764596 -0.684552 -0.831769 17 6 0 2.593501 -0.007370 0.237642 18 1 0 0.495672 1.366379 -1.624221 19 1 0 0.489928 -1.331964 -1.653752 20 1 0 2.975475 -0.020173 1.261155 21 1 0 3.429485 -0.005579 -0.487860 22 8 0 1.760867 -1.136688 0.030631 23 8 0 1.778087 1.132706 0.038869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558618 0.000000 3 C 2.559773 1.514813 0.000000 4 C 2.922878 2.519451 1.382422 0.000000 5 C 2.519058 2.923642 2.401072 1.410742 0.000000 6 C 1.514778 2.560102 2.732343 2.401262 1.382338 7 H 1.098231 2.204451 3.325195 3.844830 3.387154 8 H 2.182697 1.098732 2.129800 3.008359 3.503755 9 H 3.542269 2.219360 1.089007 2.133670 3.383927 10 H 4.009230 3.492641 2.144931 1.086863 2.166269 11 H 3.492332 4.010073 3.376660 2.166435 1.086923 12 H 2.219433 3.542398 3.814199 3.384250 2.133802 13 H 1.098748 2.182628 3.280812 3.500337 3.006624 14 H 2.204787 1.098266 2.155417 3.386769 3.843862 15 C 2.848147 3.203665 3.010533 3.150244 2.822168 16 C 3.203360 2.846390 2.295456 2.818751 3.144528 17 C 4.832776 4.833837 3.962728 3.740763 3.737269 18 H 2.785751 3.457935 3.703306 3.972588 3.459671 19 H 3.459718 2.784726 2.515822 3.456574 3.968571 20 H 5.485885 5.487458 4.430966 3.910819 3.906873 21 H 5.567471 5.566612 4.817263 4.773805 4.772302 22 O 4.359197 3.934212 2.908138 3.022221 3.508604 23 O 3.942217 4.369270 3.841407 3.532584 3.041817 6 7 8 9 10 6 C 0.000000 7 H 2.155772 0.000000 8 H 3.282930 2.897397 0.000000 9 H 3.814277 4.213392 2.585898 0.000000 10 H 3.376781 4.922865 3.870240 2.456145 0.000000 11 H 2.144894 4.288903 4.546493 4.266814 2.489290 12 H 1.088975 2.505688 4.225934 4.890495 4.267140 13 H 2.129518 1.746538 2.282015 4.223792 4.542650 14 H 3.323891 2.344513 1.746650 2.506018 4.288526 15 C 2.297844 2.811731 4.282069 3.750539 3.888551 16 C 3.007247 3.339919 3.894624 2.699642 3.412056 17 C 3.958676 4.999823 5.843507 4.336567 3.886741 18 H 2.518523 2.352344 4.508016 4.487967 4.826238 19 H 3.701934 3.446420 3.763560 2.632961 4.066587 20 H 4.426316 5.797528 6.418507 4.766654 3.789427 21 H 4.816829 5.551142 6.617246 5.099135 4.941031 22 O 3.824196 4.639796 4.883282 3.053997 3.170122 23 O 2.919303 4.028883 5.397766 4.529806 3.983682 11 12 13 14 15 11 H 0.000000 12 H 2.456384 0.000000 13 H 3.868636 2.586844 0.000000 14 H 4.921772 4.211594 2.899426 0.000000 15 C 3.415479 2.700435 3.896592 3.335640 0.000000 16 C 3.882288 3.747126 4.281050 2.809064 1.383006 17 C 3.881205 4.329608 5.841380 4.998555 2.223196 18 H 4.070388 2.635228 3.765528 3.440031 1.081414 19 H 4.821549 4.486548 4.509697 2.350482 2.212956 20 H 3.782650 4.758704 6.415342 5.797006 3.116233 21 H 4.938858 5.097991 6.617772 5.546976 2.771699 22 O 3.956920 4.512516 5.385058 4.025296 2.252272 23 O 3.190465 3.059168 4.891946 4.641991 1.393691 16 17 18 19 20 16 C 0.000000 17 C 2.224210 0.000000 18 H 2.215089 3.123237 0.000000 19 H 1.081777 3.123610 2.698511 0.000000 20 H 3.116042 1.092542 4.049364 4.049126 0.000000 21 H 2.771446 1.106899 3.432324 3.429227 1.807040 22 O 1.393096 1.418271 3.256471 2.119095 2.058171 23 O 2.255571 1.415692 2.113069 3.255598 2.063214 21 22 23 21 H 0.000000 22 O 2.081472 0.000000 23 O 2.073705 2.269475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.079866 0.791116 -0.706516 2 6 0 -2.083168 -0.767389 -0.724951 3 6 0 -1.108979 -1.367811 0.267575 4 6 0 -0.820411 -0.720869 1.454708 5 6 0 -0.815186 0.689784 1.469713 6 6 0 -1.101167 1.364356 0.297524 7 1 0 -1.875911 1.195269 -1.707103 8 1 0 -3.090232 -1.129968 -0.476814 9 1 0 -0.973183 -2.446756 0.209510 10 1 0 -0.380019 -1.270508 2.282489 11 1 0 -0.371141 1.218624 2.309090 12 1 0 -0.958881 2.443430 0.262572 13 1 0 -3.084822 1.151850 -0.447325 14 1 0 -1.877935 -1.149088 -1.734096 15 6 0 0.762025 0.697922 -0.870580 16 6 0 0.757773 -0.685042 -0.880545 17 6 0 2.610041 -0.004978 0.145967 18 1 0 0.470077 1.364205 -1.670762 19 1 0 0.464918 -1.334194 -1.694841 20 1 0 3.015030 -0.015596 1.160619 21 1 0 3.429432 -0.004273 -0.598226 22 8 0 1.773469 -1.135052 -0.039969 23 8 0 1.789819 1.134361 -0.036591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678923 1.0006970 0.9279060 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0417878601 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= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000809 -0.001711 0.000266 Ang= 0.22 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=164757679. 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) = -500.490208479 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 0.000120828 -0.000421142 -0.000020532 2 6 0.000139770 0.000377873 0.000092808 3 6 -0.000153209 -0.000136744 -0.000185195 4 6 -0.000244140 -0.000173203 0.000248876 5 6 -0.000228054 0.000161584 0.000327974 6 6 0.000039524 0.000266981 -0.000194351 7 1 0.000074826 -0.000024826 -0.000007389 8 1 0.000028425 0.000050270 0.000061411 9 1 -0.000052010 0.000023907 -0.000121896 10 1 0.000035266 -0.000005110 -0.000018484 11 1 0.000039090 -0.000005176 -0.000026208 12 1 -0.000068441 -0.000011175 -0.000094741 13 1 0.000047974 -0.000044725 0.000087414 14 1 0.000047365 0.000061596 -0.000023882 15 6 -0.001542908 0.001689267 -0.000521833 16 6 -0.002413816 -0.000814985 -0.000158113 17 6 0.000940042 -0.001184088 0.002237832 18 1 -0.000266421 -0.000153028 -0.000320221 19 1 0.000040131 -0.000188240 0.000111122 20 1 -0.000785455 0.000496088 0.000391853 21 1 -0.001186548 -0.000552802 -0.000014038 22 8 0.003791935 -0.002018138 -0.001489749 23 8 0.001595824 0.002605816 -0.000362655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791935 RMS 0.000879618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325103 RMS 0.000397456 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 --- -0.02831 0.00041 0.00200 0.00255 0.00312 Eigenvalues --- 0.00493 0.00837 0.01261 0.01400 0.01443 Eigenvalues --- 0.01610 0.01632 0.01976 0.01983 0.02546 Eigenvalues --- 0.02756 0.03101 0.03242 0.03497 0.03622 Eigenvalues --- 0.03886 0.03942 0.04383 0.04847 0.05041 Eigenvalues --- 0.05644 0.05955 0.06966 0.07140 0.08336 Eigenvalues --- 0.08936 0.09511 0.09848 0.11055 0.11534 Eigenvalues --- 0.11828 0.12095 0.12965 0.14619 0.16741 Eigenvalues --- 0.21924 0.22643 0.23975 0.24459 0.28133 Eigenvalues --- 0.29543 0.29693 0.31518 0.32313 0.32497 Eigenvalues --- 0.32646 0.32970 0.34203 0.35240 0.35367 Eigenvalues --- 0.35381 0.35534 0.35730 0.35879 0.40736 Eigenvalues --- 0.41948 0.42506 0.43778 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55055 0.54617 -0.15763 0.15510 0.13978 D84 D34 D53 D22 D10 1 -0.13582 0.12549 -0.12379 -0.11857 0.11796 RFO step: Lambda0=2.363142206D-06 Lambda=-1.13724981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04807987 RMS(Int)= 0.00322484 Iteration 2 RMS(Cart)= 0.00386724 RMS(Int)= 0.00108949 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00108947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94536 -0.00022 0.00000 -0.00316 -0.00235 2.94301 R2 2.86252 -0.00002 0.00000 -0.00049 -0.00029 2.86223 R3 2.07536 0.00001 0.00000 0.00027 0.00018 2.07553 R4 2.07633 -0.00004 0.00000 -0.00002 -0.00002 2.07631 R5 2.86258 -0.00017 0.00000 -0.00058 -0.00038 2.86221 R6 2.07630 -0.00003 0.00000 -0.00002 -0.00002 2.07629 R7 2.07542 0.00003 0.00000 0.00020 0.00011 2.07554 R8 2.61240 0.00031 0.00000 0.00101 0.00083 2.61323 R9 2.05792 -0.00002 0.00000 -0.00018 -0.00018 2.05774 R10 4.33778 0.00015 0.00000 0.01354 0.01360 4.35138 R11 2.66592 0.00047 0.00000 0.00220 0.00181 2.66773 R12 2.05387 0.00000 0.00000 0.00049 0.00049 2.05436 R13 2.61224 0.00036 0.00000 0.00108 0.00089 2.61313 R14 2.05399 -0.00001 0.00000 0.00039 0.00039 2.05438 R15 2.05787 -0.00002 0.00000 -0.00015 -0.00015 2.05772 R16 4.34230 0.00004 0.00000 0.01094 0.01101 4.35331 R17 4.44529 -0.00016 0.00000 -0.01957 -0.01963 4.42565 R18 4.44177 0.00000 0.00000 -0.01837 -0.01843 4.42334 R19 2.61350 0.00177 0.00000 0.00128 0.00091 2.61441 R20 2.04358 0.00013 0.00000 -0.00038 -0.00039 2.04319 R21 2.63369 0.00184 0.00000 -0.00176 -0.00164 2.63206 R22 2.04426 -0.00005 0.00000 -0.00086 -0.00087 2.04340 R23 2.63257 0.00233 0.00000 -0.00021 -0.00030 2.63227 R24 2.06460 0.00009 0.00000 0.00289 0.00289 2.06749 R25 2.09174 -0.00089 0.00000 -0.00596 -0.00596 2.08578 R26 2.68014 0.00020 0.00000 0.00538 0.00526 2.68541 R27 2.67527 0.00184 0.00000 0.00651 0.00655 2.68182 A1 1.96884 0.00017 0.00000 0.00070 0.00058 1.96941 A2 1.93649 -0.00006 0.00000 -0.00013 0.00004 1.93653 A3 1.90619 -0.00008 0.00000 -0.00083 -0.00080 1.90539 A4 1.92266 0.00001 0.00000 0.00064 0.00061 1.92326 A5 1.88635 -0.00008 0.00000 -0.00083 -0.00082 1.88553 A6 1.83792 0.00003 0.00000 0.00039 0.00033 1.83825 A7 1.96842 0.00022 0.00000 0.00113 0.00100 1.96942 A8 1.90630 -0.00011 0.00000 -0.00087 -0.00084 1.90546 A9 1.93691 -0.00003 0.00000 -0.00047 -0.00030 1.93662 A10 1.88671 -0.00008 0.00000 -0.00101 -0.00100 1.88571 A11 1.92209 -0.00007 0.00000 0.00096 0.00093 1.92302 A12 1.83807 0.00005 0.00000 0.00015 0.00009 1.83816 A13 2.10762 -0.00019 0.00000 -0.00171 -0.00180 2.10581 A14 2.02413 0.00003 0.00000 -0.00102 -0.00072 2.02341 A15 1.64826 -0.00002 0.00000 -0.00494 -0.00509 1.64317 A16 2.07534 0.00013 0.00000 0.00229 0.00207 2.07741 A17 1.69165 0.00018 0.00000 0.00771 0.00779 1.69944 A18 1.73820 -0.00009 0.00000 -0.00209 -0.00202 1.73617 A19 2.06901 0.00000 0.00000 -0.00030 -0.00011 2.06890 A20 2.09665 -0.00002 0.00000 0.00010 0.00001 2.09666 A21 2.08987 0.00002 0.00000 0.00048 0.00035 2.09023 A22 2.06937 -0.00003 0.00000 -0.00054 -0.00036 2.06902 A23 2.09006 0.00003 0.00000 0.00027 0.00015 2.09021 A24 2.09663 0.00000 0.00000 0.00017 0.00008 2.09672 A25 2.10721 -0.00021 0.00000 -0.00166 -0.00176 2.10546 A26 2.02432 0.00006 0.00000 -0.00091 -0.00061 2.02371 A27 1.64806 -0.00005 0.00000 -0.00472 -0.00486 1.64320 A28 2.07572 0.00013 0.00000 0.00196 0.00174 2.07746 A29 1.69289 0.00017 0.00000 0.00690 0.00698 1.69986 A30 1.73668 -0.00007 0.00000 -0.00104 -0.00096 1.73572 A31 1.76967 0.00010 0.00000 0.00313 0.00314 1.77281 A32 1.77041 0.00013 0.00000 0.00377 0.00378 1.77419 A33 1.86626 -0.00007 0.00000 0.00121 0.00129 1.86755 A34 1.54935 0.00010 0.00000 -0.00267 -0.00272 1.54663 A35 1.77516 0.00021 0.00000 0.01218 0.01305 1.78822 A36 2.22678 -0.00025 0.00000 -0.00507 -0.00478 2.22200 A37 1.89623 -0.00005 0.00000 0.00836 0.00646 1.90270 A38 2.03637 0.00019 0.00000 -0.00888 -0.00769 2.02868 A39 1.87165 -0.00019 0.00000 -0.00295 -0.00287 1.86878 A40 1.54865 0.00012 0.00000 -0.00228 -0.00230 1.54634 A41 1.76710 0.00037 0.00000 0.02107 0.02199 1.78909 A42 2.22222 -0.00012 0.00000 -0.00173 -0.00145 2.22077 A43 1.89276 0.00014 0.00000 0.01114 0.00911 1.90187 A44 2.04623 -0.00017 0.00000 -0.01762 -0.01637 2.02986 A45 1.92836 0.00084 0.00000 0.00151 0.00138 1.92975 A46 1.90992 0.00028 0.00000 0.00195 0.00350 1.91342 A47 1.92021 -0.00048 0.00000 -0.00785 -0.00645 1.91376 A48 1.92731 -0.00129 0.00000 -0.01416 -0.01262 1.91469 A49 1.91950 -0.00040 0.00000 -0.00549 -0.00385 1.91565 A50 1.85730 0.00105 0.00000 0.02470 0.01849 1.87579 A51 1.80948 -0.00007 0.00000 0.00601 0.00597 1.81545 A52 1.80817 -0.00014 0.00000 0.00557 0.00551 1.81369 A53 1.82531 -0.00021 0.00000 0.03489 0.02667 1.85198 A54 1.82597 -0.00035 0.00000 0.03428 0.02664 1.85261 D1 0.00222 0.00000 0.00000 -0.00018 -0.00017 0.00205 D2 2.10044 -0.00004 0.00000 -0.00132 -0.00136 2.09908 D3 -2.16386 -0.00005 0.00000 -0.00192 -0.00193 -2.16579 D4 2.16904 0.00009 0.00000 0.00109 0.00109 2.17013 D5 -2.01592 0.00006 0.00000 -0.00005 -0.00010 -2.01602 D6 0.00296 0.00004 0.00000 -0.00066 -0.00066 0.00230 D7 -2.09575 0.00005 0.00000 0.00100 0.00104 -2.09471 D8 0.00247 0.00001 0.00000 -0.00015 -0.00015 0.00232 D9 2.02135 -0.00001 0.00000 -0.00075 -0.00071 2.02064 D10 -0.54979 -0.00003 0.00000 -0.00240 -0.00238 -0.55217 D11 3.00491 0.00002 0.00000 -0.00129 -0.00121 3.00370 D12 1.21027 0.00011 0.00000 0.00249 0.00250 1.21277 D13 -2.72419 -0.00008 0.00000 -0.00323 -0.00333 -2.72752 D14 0.83051 -0.00004 0.00000 -0.00212 -0.00216 0.82835 D15 -0.96413 0.00005 0.00000 0.00166 0.00155 -0.96258 D16 1.55953 -0.00008 0.00000 -0.00357 -0.00359 1.55595 D17 -1.16895 -0.00003 0.00000 -0.00246 -0.00242 -1.17136 D18 -2.96359 0.00006 0.00000 0.00132 0.00129 -2.96229 D19 -1.57458 -0.00015 0.00000 0.00217 0.00232 -1.57226 D20 0.61830 0.00003 0.00000 0.00345 0.00354 0.62185 D21 2.64830 -0.00004 0.00000 0.00300 0.00306 2.65136 D22 0.54729 0.00003 0.00000 0.00207 0.00205 0.54934 D23 -3.00793 -0.00002 0.00000 0.00149 0.00141 -3.00653 D24 -1.21152 -0.00013 0.00000 -0.00363 -0.00364 -1.21515 D25 -1.56215 0.00009 0.00000 0.00314 0.00316 -1.55899 D26 1.16581 0.00004 0.00000 0.00256 0.00251 1.16832 D27 2.96223 -0.00007 0.00000 -0.00256 -0.00253 2.95970 D28 2.72151 0.00011 0.00000 0.00302 0.00311 2.72462 D29 -0.83371 0.00006 0.00000 0.00244 0.00247 -0.83125 D30 0.96270 -0.00005 0.00000 -0.00268 -0.00257 0.96013 D31 1.57675 0.00017 0.00000 -0.00121 -0.00136 1.57540 D32 -0.61548 -0.00005 0.00000 -0.00304 -0.00312 -0.61860 D33 -2.64569 0.00005 0.00000 -0.00240 -0.00246 -2.64815 D34 -0.58014 0.00002 0.00000 -0.00115 -0.00123 -0.58137 D35 2.81252 -0.00001 0.00000 -0.00244 -0.00241 2.81010 D36 2.98695 0.00010 0.00000 0.00025 0.00011 2.98706 D37 0.09642 0.00007 0.00000 -0.00104 -0.00107 0.09535 D38 1.15438 0.00006 0.00000 -0.00258 -0.00281 1.15156 D39 -1.73615 0.00004 0.00000 -0.00387 -0.00399 -1.74015 D40 1.12266 -0.00017 0.00000 0.00251 0.00268 1.12533 D41 -1.12727 -0.00004 0.00000 0.00588 0.00572 -1.12154 D42 3.10442 0.00008 0.00000 0.02273 0.02123 3.12566 D43 -1.00219 0.00000 0.00000 0.00392 0.00421 -0.99798 D44 3.03107 0.00013 0.00000 0.00729 0.00726 3.03833 D45 0.97957 0.00025 0.00000 0.02414 0.02277 1.00234 D46 -3.11329 -0.00016 0.00000 -0.00004 0.00044 -3.11285 D47 0.91998 -0.00003 0.00000 0.00333 0.00348 0.92346 D48 -1.13152 0.00009 0.00000 0.02018 0.01899 -1.11253 D49 0.00202 0.00000 0.00000 -0.00108 -0.00108 0.00094 D50 -2.89191 -0.00002 0.00000 -0.00064 -0.00054 -2.89245 D51 2.89355 0.00002 0.00000 0.00015 0.00004 2.89359 D52 -0.00038 0.00000 0.00000 0.00059 0.00059 0.00020 D53 0.57813 -0.00003 0.00000 0.00283 0.00291 0.58103 D54 -2.98848 -0.00010 0.00000 0.00100 0.00113 -2.98735 D55 -1.15683 -0.00004 0.00000 0.00449 0.00472 -1.15211 D56 -2.81209 -0.00001 0.00000 0.00240 0.00237 -2.80972 D57 -0.09551 -0.00007 0.00000 0.00057 0.00059 -0.09492 D58 1.73614 -0.00001 0.00000 0.00406 0.00418 1.74032 D59 -1.12918 0.00016 0.00000 0.00040 0.00026 -1.12893 D60 1.12469 -0.00008 0.00000 -0.00575 -0.00559 1.11911 D61 -3.11629 0.00015 0.00000 -0.01445 -0.01302 -3.12931 D62 0.99542 -0.00004 0.00000 -0.00105 -0.00132 0.99410 D63 -3.03389 -0.00028 0.00000 -0.00720 -0.00717 -3.04105 D64 -0.99169 -0.00005 0.00000 -0.01590 -0.01460 -1.00629 D65 3.10687 0.00012 0.00000 0.00259 0.00215 3.10902 D66 -0.92244 -0.00012 0.00000 -0.00356 -0.00369 -0.92613 D67 1.11976 0.00011 0.00000 -0.01226 -0.01113 1.10863 D68 0.34161 -0.00011 0.00000 -0.00211 -0.00204 0.33957 D69 -0.34585 0.00007 0.00000 0.00149 0.00143 -0.34442 D70 0.00383 0.00002 0.00000 -0.00167 -0.00168 0.00215 D71 1.78354 -0.00004 0.00000 -0.00805 -0.00787 1.77567 D72 -1.89140 -0.00038 0.00000 -0.02928 -0.02961 -1.92102 D73 -1.77444 0.00006 0.00000 0.00330 0.00315 -1.77129 D74 0.00527 -0.00001 0.00000 -0.00309 -0.00305 0.00223 D75 2.61351 -0.00034 0.00000 -0.02431 -0.02479 2.58872 D76 1.90733 0.00020 0.00000 0.01648 0.01677 1.92410 D77 -2.59614 0.00014 0.00000 0.01009 0.01058 -2.58557 D78 0.01209 -0.00020 0.00000 -0.01114 -0.01117 0.00093 D79 -0.64734 0.00006 0.00000 0.00111 0.00099 -0.64634 D80 1.28213 -0.00001 0.00000 -0.00085 -0.00081 1.28132 D81 -2.43625 -0.00024 0.00000 -0.01040 -0.01156 -2.44782 D82 2.23816 -0.00067 0.00000 -0.10325 -0.10410 2.13406 D83 0.27348 -0.00067 0.00000 -0.11315 -0.11398 0.15949 D84 -2.39452 -0.00039 0.00000 -0.10218 -0.10244 -2.49696 D85 0.64993 -0.00007 0.00000 -0.00121 -0.00110 0.64883 D86 -1.28468 0.00012 0.00000 0.00488 0.00481 -1.27986 D87 2.43028 0.00040 0.00000 0.01984 0.02097 2.45125 D88 -2.25781 0.00079 0.00000 0.12024 0.12105 -2.13676 D89 -0.29199 0.00079 0.00000 0.13027 0.13127 -0.16072 D90 2.37752 0.00050 0.00000 0.11587 0.11631 2.49383 D91 2.53534 -0.00081 0.00000 -0.19758 -0.19838 2.33696 D92 -1.62150 -0.00041 0.00000 -0.20356 -0.20250 -1.82401 D93 0.46118 -0.00098 0.00000 -0.20326 -0.20321 0.25797 D94 -2.52105 0.00014 0.00000 0.18384 0.18485 -2.33620 D95 1.63412 -0.00033 0.00000 0.19070 0.18981 1.82393 D96 -0.45365 0.00082 0.00000 0.19616 0.19622 -0.25743 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.348949 0.001800 NO RMS Displacement 0.048127 0.001200 NO Predicted change in Energy=-7.483976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078465 0.792093 -0.704327 2 6 0 -2.081932 -0.765139 -0.725172 3 6 0 -1.114783 -1.368591 0.272086 4 6 0 -0.836572 -0.723723 1.463325 5 6 0 -0.831805 0.687860 1.481003 6 6 0 -1.106632 1.364344 0.306694 7 1 0 -1.869101 1.197835 -1.703254 8 1 0 -3.090626 -1.127046 -0.482782 9 1 0 -0.979052 -2.447279 0.210969 10 1 0 -0.404179 -1.275267 2.294389 11 1 0 -0.395588 1.215479 2.325508 12 1 0 -0.963905 2.443309 0.272625 13 1 0 -3.085011 1.151770 -0.449929 14 1 0 -1.872019 -1.145025 -1.734103 15 6 0 0.762605 0.698439 -0.863530 16 6 0 0.758968 -0.684962 -0.878527 17 6 0 2.570993 -0.008629 0.269242 18 1 0 0.466656 1.363294 -1.663150 19 1 0 0.461064 -1.329756 -1.693845 20 1 0 2.790819 -0.020187 1.340938 21 1 0 3.505408 -0.005509 -0.318223 22 8 0 1.794812 -1.149253 -0.071229 23 8 0 1.801210 1.140728 -0.047663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557375 0.000000 3 C 2.559418 1.514614 0.000000 4 C 2.922107 2.518364 1.382862 0.000000 5 C 2.518073 2.922539 2.402197 1.411702 0.000000 6 C 1.514627 2.559425 2.733167 2.402239 1.382809 7 H 1.098324 2.203453 3.325283 3.845220 3.387558 8 H 2.180973 1.098724 2.128879 3.005123 3.500373 9 H 3.541186 2.218626 1.088910 2.135261 3.385818 10 H 4.008679 3.491824 2.145548 1.087121 2.167563 11 H 3.491594 4.009146 3.378047 2.167563 1.087131 12 H 2.218828 3.541147 3.814886 3.385864 2.135235 13 H 1.098736 2.180932 3.279531 3.497641 3.003440 14 H 2.203517 1.098326 2.155964 3.387210 3.844271 15 C 2.847069 3.201967 3.014436 3.161355 2.835329 16 C 3.203601 2.846166 2.302651 2.833994 3.159522 17 C 4.817308 4.817767 3.928670 3.680855 3.678654 18 H 2.779075 3.450411 3.702606 3.978554 3.468128 19 H 3.454070 2.779200 2.519859 3.466823 3.977681 20 H 5.343486 5.344854 4.267829 3.697014 3.693827 21 H 5.653750 5.653408 4.853105 4.747898 4.746513 22 O 4.378574 3.950232 2.937979 3.075730 3.561394 23 O 3.950271 4.378372 3.860303 3.566113 3.078097 6 7 8 9 10 6 C 0.000000 7 H 2.156148 0.000000 8 H 3.281239 2.895988 0.000000 9 H 3.814958 4.212278 2.585160 0.000000 10 H 3.378153 4.923756 3.866736 2.458604 0.000000 11 H 2.145543 4.289811 4.542813 4.269367 2.490954 12 H 1.088897 2.504932 4.223864 4.891000 4.269500 13 H 2.128767 1.746820 2.279060 4.221967 4.539675 14 H 3.323794 2.343065 1.746749 2.505306 4.289553 15 C 2.303672 2.807207 4.280743 3.752793 3.902481 16 C 3.014111 3.336442 3.895052 2.704343 3.430564 17 C 3.925734 5.006069 5.819822 4.307345 3.815395 18 H 2.521017 2.341954 4.499925 4.485851 4.835543 19 H 3.703782 3.437800 3.757961 2.636495 4.081376 20 H 4.263416 5.697854 6.256396 4.623800 3.562627 21 H 4.851591 5.679058 6.692727 5.133484 4.870616 22 O 3.857380 4.647213 4.902793 3.075520 3.232274 23 O 2.937877 4.026839 5.409454 4.546486 4.023181 11 12 13 14 15 11 H 0.000000 12 H 2.458634 0.000000 13 H 3.865243 2.586359 0.000000 14 H 4.922628 4.210436 2.897537 0.000000 15 C 3.432013 2.704859 3.896245 3.331291 0.000000 16 C 3.900066 3.752269 4.281758 2.804596 1.383487 17 C 3.811466 4.302036 5.818429 5.004512 2.247973 18 H 4.083468 2.638213 3.759121 3.430175 1.081208 19 H 4.833971 4.487044 4.503326 2.340731 2.212221 20 H 3.556606 4.616065 6.253485 5.697648 3.080544 21 H 4.868049 5.130358 6.692553 5.676260 2.883725 22 O 4.016735 4.542605 5.408401 4.026266 2.259902 23 O 3.234727 3.073299 4.902765 4.643421 1.392824 16 17 18 19 20 16 C 0.000000 17 C 2.249052 0.000000 18 H 2.212789 3.169313 0.000000 19 H 1.081319 3.170313 2.693231 0.000000 20 H 3.081618 1.094069 4.042313 4.043839 0.000000 21 H 2.884186 1.103747 3.593948 3.593605 1.806562 22 O 1.392935 1.421056 3.257469 2.108162 2.064228 23 O 2.260475 1.419160 2.107218 3.257176 2.062829 21 22 23 21 H 0.000000 22 O 2.072509 0.000000 23 O 2.071557 2.290111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.083355 0.781530 -0.702601 2 6 0 -2.083780 -0.775838 -0.707027 3 6 0 -1.103769 -1.366824 0.285127 4 6 0 -0.813014 -0.708884 1.466179 5 6 0 -0.811018 0.702813 1.468956 6 6 0 -1.100980 1.366335 0.290897 7 1 0 -1.886538 1.177136 -1.708123 8 1 0 -3.088806 -1.137173 -0.449049 9 1 0 -0.966486 -2.445824 0.233771 10 1 0 -0.369774 -1.250778 2.297877 11 1 0 -0.366074 1.240169 2.302699 12 1 0 -0.960936 2.445163 0.243814 13 1 0 -3.087615 1.141869 -0.440230 14 1 0 -1.884873 -1.165920 -1.714297 15 6 0 0.755852 0.691847 -0.894070 16 6 0 0.754958 -0.691639 -0.894475 17 6 0 2.578844 0.000351 0.224820 18 1 0 0.449175 1.347649 -1.697117 19 1 0 0.448905 -1.345581 -1.699423 20 1 0 2.811207 0.000526 1.293930 21 1 0 3.506320 -0.000865 -0.373547 22 8 0 1.801145 -1.145337 -0.094525 23 8 0 1.802988 1.144773 -0.095118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9500790 0.9986321 0.9275204 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9726917323 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003944 0.000136 -0.000836 Ang= 0.46 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=164757679. 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) = -500.490566814 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.000025855 0.000124716 -0.000012893 2 6 -0.000025046 -0.000120339 -0.000013150 3 6 0.000002629 0.000067135 0.000064549 4 6 0.000049227 0.000056536 -0.000102713 5 6 0.000041164 -0.000053199 -0.000082092 6 6 0.000003414 -0.000056238 0.000027181 7 1 0.000018620 0.000023660 0.000022901 8 1 -0.000009732 -0.000008990 -0.000018772 9 1 0.000027647 -0.000002928 0.000034188 10 1 -0.000010935 -0.000001173 0.000003535 11 1 -0.000012384 0.000001445 0.000006337 12 1 0.000017549 0.000003837 0.000028238 13 1 -0.000006834 0.000013707 -0.000020150 14 1 0.000018463 -0.000026251 0.000003463 15 6 0.000449711 -0.000262949 0.000153800 16 6 0.000675888 0.000395569 0.000211909 17 6 0.000663436 -0.000644336 -0.000582344 18 1 -0.000127863 -0.000055318 -0.000056436 19 1 -0.000087477 0.000012898 0.000033649 20 1 -0.000007919 -0.000053812 -0.000065128 21 1 0.000528159 -0.000007805 0.000156024 22 8 -0.000880560 0.000003832 0.000162432 23 8 -0.001301303 0.000590004 0.000045473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301303 RMS 0.000280110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875555 RMS 0.000117414 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 --- -0.02832 0.00042 0.00256 0.00311 0.00342 Eigenvalues --- 0.00492 0.00837 0.01261 0.01400 0.01443 Eigenvalues --- 0.01610 0.01632 0.01975 0.01985 0.02546 Eigenvalues --- 0.02758 0.03102 0.03241 0.03497 0.03623 Eigenvalues --- 0.03887 0.03942 0.04383 0.04848 0.05041 Eigenvalues --- 0.05644 0.05955 0.06967 0.07140 0.08340 Eigenvalues --- 0.08945 0.09561 0.09907 0.11063 0.11541 Eigenvalues --- 0.11828 0.12103 0.12978 0.14630 0.16791 Eigenvalues --- 0.21933 0.22668 0.24093 0.24656 0.28442 Eigenvalues --- 0.29545 0.29722 0.31573 0.32495 0.32626 Eigenvalues --- 0.32761 0.32993 0.34221 0.35279 0.35368 Eigenvalues --- 0.35384 0.35543 0.35730 0.35880 0.40855 Eigenvalues --- 0.41956 0.42596 0.43789 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55074 0.54632 -0.15795 0.15500 0.14030 D84 D34 D53 D22 D10 1 -0.13708 0.12528 -0.12352 -0.11850 0.11776 RFO step: Lambda0=3.040194549D-07 Lambda=-2.52138549D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493196 RMS(Int)= 0.00003179 Iteration 2 RMS(Cart)= 0.00003990 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94301 0.00002 0.00000 0.00051 0.00052 2.94353 R2 2.86223 0.00000 0.00000 0.00002 0.00002 2.86225 R3 2.07553 -0.00001 0.00000 0.00000 0.00000 2.07553 R4 2.07631 0.00001 0.00000 -0.00002 -0.00002 2.07629 R5 2.86221 0.00000 0.00000 0.00007 0.00007 2.86228 R6 2.07629 0.00001 0.00000 0.00000 0.00000 2.07629 R7 2.07554 0.00001 0.00000 0.00000 -0.00001 2.07553 R8 2.61323 -0.00009 0.00000 -0.00004 -0.00004 2.61319 R9 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R10 4.35138 -0.00003 0.00000 -0.00324 -0.00324 4.34814 R11 2.66773 -0.00007 0.00000 -0.00047 -0.00048 2.66725 R12 2.05436 0.00000 0.00000 -0.00003 -0.00003 2.05433 R13 2.61313 -0.00007 0.00000 -0.00003 -0.00003 2.61310 R14 2.05438 0.00000 0.00000 -0.00005 -0.00005 2.05433 R15 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R16 4.35331 -0.00004 0.00000 -0.00308 -0.00308 4.35022 R17 4.42565 -0.00003 0.00000 -0.00534 -0.00534 4.42031 R18 4.42334 0.00001 0.00000 -0.00331 -0.00331 4.42003 R19 2.61441 -0.00020 0.00000 -0.00035 -0.00035 2.61406 R20 2.04319 0.00005 0.00000 0.00027 0.00027 2.04346 R21 2.63206 -0.00043 0.00000 -0.00088 -0.00088 2.63118 R22 2.04340 0.00000 0.00000 0.00008 0.00008 2.04348 R23 2.63227 -0.00044 0.00000 -0.00062 -0.00062 2.63165 R24 2.06749 -0.00007 0.00000 -0.00054 -0.00054 2.06695 R25 2.08578 0.00036 0.00000 0.00107 0.00107 2.08685 R26 2.68541 0.00003 0.00000 -0.00072 -0.00072 2.68469 R27 2.68182 0.00088 0.00000 0.00430 0.00430 2.68613 A1 1.96941 -0.00004 0.00000 -0.00024 -0.00025 1.96917 A2 1.93653 0.00000 0.00000 0.00014 0.00015 1.93668 A3 1.90539 0.00002 0.00000 0.00015 0.00015 1.90554 A4 1.92326 0.00002 0.00000 -0.00046 -0.00046 1.92281 A5 1.88553 0.00002 0.00000 0.00047 0.00047 1.88600 A6 1.83825 -0.00001 0.00000 -0.00002 -0.00003 1.83823 A7 1.96942 -0.00002 0.00000 -0.00025 -0.00026 1.96916 A8 1.90546 0.00001 0.00000 0.00011 0.00011 1.90557 A9 1.93662 0.00001 0.00000 0.00005 0.00005 1.93667 A10 1.88571 0.00002 0.00000 0.00024 0.00024 1.88594 A11 1.92302 0.00000 0.00000 -0.00021 -0.00021 1.92281 A12 1.83816 0.00000 0.00000 0.00011 0.00011 1.83826 A13 2.10581 0.00004 0.00000 0.00003 0.00002 2.10584 A14 2.02341 -0.00003 0.00000 0.00024 0.00024 2.02365 A15 1.64317 0.00003 0.00000 0.00050 0.00049 1.64367 A16 2.07741 0.00000 0.00000 -0.00042 -0.00043 2.07699 A17 1.69944 -0.00004 0.00000 0.00002 0.00002 1.69946 A18 1.73617 -0.00001 0.00000 -0.00011 -0.00011 1.73606 A19 2.06890 0.00000 0.00000 -0.00005 -0.00005 2.06884 A20 2.09666 0.00000 0.00000 0.00005 0.00005 2.09671 A21 2.09023 0.00000 0.00000 0.00010 0.00010 2.09032 A22 2.06902 0.00000 0.00000 -0.00006 -0.00006 2.06895 A23 2.09021 0.00000 0.00000 0.00008 0.00008 2.09029 A24 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09666 A25 2.10546 0.00004 0.00000 0.00054 0.00054 2.10600 A26 2.02371 -0.00003 0.00000 0.00000 0.00000 2.02371 A27 1.64320 0.00003 0.00000 0.00024 0.00023 1.64343 A28 2.07746 -0.00001 0.00000 -0.00044 -0.00045 2.07702 A29 1.69986 -0.00005 0.00000 -0.00088 -0.00088 1.69898 A30 1.73572 0.00001 0.00000 0.00047 0.00047 1.73619 A31 1.77281 -0.00002 0.00000 0.00071 0.00070 1.77351 A32 1.77419 -0.00001 0.00000 -0.00096 -0.00096 1.77323 A33 1.86755 0.00003 0.00000 0.00043 0.00043 1.86798 A34 1.54663 -0.00004 0.00000 -0.00110 -0.00111 1.54552 A35 1.78822 -0.00012 0.00000 -0.00141 -0.00140 1.78681 A36 2.22200 0.00000 0.00000 -0.00140 -0.00139 2.22061 A37 1.90270 0.00007 0.00000 -0.00010 -0.00012 1.90258 A38 2.02868 -0.00001 0.00000 0.00267 0.00269 2.03137 A39 1.86878 -0.00002 0.00000 -0.00008 -0.00008 1.86869 A40 1.54634 -0.00002 0.00000 -0.00025 -0.00025 1.54609 A41 1.78909 -0.00013 0.00000 -0.00234 -0.00233 1.78676 A42 2.22077 0.00000 0.00000 -0.00028 -0.00028 2.22049 A43 1.90187 0.00019 0.00000 0.00036 0.00034 1.90221 A44 2.02986 -0.00012 0.00000 0.00130 0.00131 2.03117 A45 1.92975 -0.00021 0.00000 -0.00042 -0.00042 1.92933 A46 1.91342 -0.00011 0.00000 -0.00086 -0.00085 1.91257 A47 1.91376 -0.00002 0.00000 -0.00178 -0.00176 1.91200 A48 1.91469 0.00035 0.00000 0.00304 0.00305 1.91774 A49 1.91565 0.00035 0.00000 0.00191 0.00193 1.91758 A50 1.87579 -0.00036 0.00000 -0.00193 -0.00200 1.87379 A51 1.81545 0.00004 0.00000 0.00061 0.00061 1.81606 A52 1.81369 0.00004 0.00000 0.00233 0.00233 1.81601 A53 1.85198 0.00009 0.00000 -0.00187 -0.00195 1.85003 A54 1.85261 -0.00007 0.00000 -0.00295 -0.00303 1.84958 D1 0.00205 0.00000 0.00000 -0.00258 -0.00258 -0.00054 D2 2.09908 0.00001 0.00000 -0.00237 -0.00237 2.09671 D3 -2.16579 0.00002 0.00000 -0.00215 -0.00215 -2.16794 D4 2.17013 -0.00001 0.00000 -0.00326 -0.00326 2.16687 D5 -2.01602 0.00000 0.00000 -0.00305 -0.00305 -2.01907 D6 0.00230 0.00001 0.00000 -0.00283 -0.00283 -0.00053 D7 -2.09471 -0.00001 0.00000 -0.00312 -0.00312 -2.09783 D8 0.00232 0.00000 0.00000 -0.00291 -0.00291 -0.00058 D9 2.02064 0.00001 0.00000 -0.00269 -0.00268 2.01795 D10 -0.55217 0.00001 0.00000 0.00180 0.00180 -0.55037 D11 3.00370 0.00000 0.00000 0.00167 0.00167 3.00537 D12 1.21277 -0.00002 0.00000 0.00102 0.00101 1.21378 D13 -2.72752 0.00003 0.00000 0.00214 0.00214 -2.72538 D14 0.82835 0.00001 0.00000 0.00201 0.00201 0.83036 D15 -0.96258 0.00000 0.00000 0.00136 0.00136 -0.96123 D16 1.55595 0.00002 0.00000 0.00216 0.00216 1.55811 D17 -1.17136 0.00001 0.00000 0.00202 0.00202 -1.16934 D18 -2.96229 -0.00001 0.00000 0.00137 0.00137 -2.96092 D19 -1.57226 0.00003 0.00000 -0.00131 -0.00131 -1.57357 D20 0.62185 -0.00002 0.00000 -0.00186 -0.00186 0.61999 D21 2.65136 0.00001 0.00000 -0.00155 -0.00155 2.64980 D22 0.54934 -0.00001 0.00000 0.00196 0.00196 0.55130 D23 -3.00653 0.00000 0.00000 0.00145 0.00145 -3.00508 D24 -1.21515 0.00001 0.00000 0.00162 0.00162 -1.21353 D25 -1.55899 -0.00002 0.00000 0.00182 0.00182 -1.55717 D26 1.16832 0.00000 0.00000 0.00131 0.00131 1.16963 D27 2.95970 0.00000 0.00000 0.00148 0.00148 2.96118 D28 2.72462 -0.00002 0.00000 0.00167 0.00167 2.72630 D29 -0.83125 -0.00001 0.00000 0.00116 0.00116 -0.83008 D30 0.96013 -0.00001 0.00000 0.00134 0.00134 0.96147 D31 1.57540 -0.00001 0.00000 -0.00202 -0.00202 1.57338 D32 -0.61860 0.00002 0.00000 -0.00157 -0.00157 -0.62017 D33 -2.64815 0.00000 0.00000 -0.00180 -0.00180 -2.64995 D34 -0.58137 0.00001 0.00000 -0.00020 -0.00020 -0.58157 D35 2.81010 -0.00001 0.00000 -0.00063 -0.00063 2.80947 D36 2.98706 0.00000 0.00000 0.00016 0.00016 2.98723 D37 0.09535 -0.00001 0.00000 -0.00027 -0.00027 0.09508 D38 1.15156 0.00003 0.00000 0.00040 0.00040 1.15196 D39 -1.74015 0.00002 0.00000 -0.00003 -0.00003 -1.74018 D40 1.12533 0.00001 0.00000 0.00228 0.00228 1.12761 D41 -1.12154 0.00003 0.00000 0.00269 0.00269 -1.11885 D42 3.12566 0.00016 0.00000 0.00162 0.00160 3.12726 D43 -0.99798 -0.00003 0.00000 0.00215 0.00215 -0.99583 D44 3.03833 -0.00002 0.00000 0.00257 0.00256 3.04089 D45 1.00234 0.00012 0.00000 0.00149 0.00148 1.00382 D46 -3.11285 -0.00002 0.00000 0.00262 0.00262 -3.11023 D47 0.92346 0.00000 0.00000 0.00303 0.00303 0.92649 D48 -1.11253 0.00013 0.00000 0.00195 0.00194 -1.11058 D49 0.00094 0.00000 0.00000 -0.00081 -0.00081 0.00013 D50 -2.89245 -0.00001 0.00000 -0.00063 -0.00063 -2.89308 D51 2.89359 0.00001 0.00000 -0.00038 -0.00038 2.89321 D52 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D53 0.58103 0.00000 0.00000 0.00006 0.00006 0.58109 D54 -2.98735 0.00001 0.00000 0.00031 0.00032 -2.98704 D55 -1.15211 -0.00001 0.00000 0.00020 0.00021 -1.15190 D56 -2.80972 0.00001 0.00000 -0.00010 -0.00010 -2.80982 D57 -0.09492 0.00002 0.00000 0.00016 0.00016 -0.09476 D58 1.74032 0.00000 0.00000 0.00004 0.00005 1.74037 D59 -1.12893 -0.00003 0.00000 0.00209 0.00209 -1.12684 D60 1.11911 -0.00004 0.00000 0.00028 0.00028 1.11939 D61 -3.12931 -0.00007 0.00000 0.00265 0.00267 -3.12664 D62 0.99410 0.00001 0.00000 0.00255 0.00254 0.99664 D63 -3.04105 0.00000 0.00000 0.00074 0.00074 -3.04031 D64 -1.00629 -0.00002 0.00000 0.00311 0.00312 -1.00316 D65 3.10902 -0.00001 0.00000 0.00196 0.00196 3.11098 D66 -0.92613 -0.00002 0.00000 0.00015 0.00015 -0.92598 D67 1.10863 -0.00005 0.00000 0.00252 0.00253 1.11117 D68 0.33957 0.00000 0.00000 0.00220 0.00220 0.34177 D69 -0.34442 0.00001 0.00000 0.00370 0.00370 -0.34071 D70 0.00215 0.00000 0.00000 -0.00261 -0.00261 -0.00046 D71 1.77567 -0.00004 0.00000 -0.00315 -0.00316 1.77252 D72 -1.92102 0.00007 0.00000 -0.00004 -0.00005 -1.92106 D73 -1.77129 0.00003 0.00000 -0.00084 -0.00084 -1.77213 D74 0.00223 -0.00002 0.00000 -0.00138 -0.00138 0.00084 D75 2.58872 0.00009 0.00000 0.00174 0.00173 2.59045 D76 1.92410 -0.00009 0.00000 -0.00407 -0.00407 1.92003 D77 -2.58557 -0.00013 0.00000 -0.00461 -0.00462 -2.59018 D78 0.00093 -0.00002 0.00000 -0.00150 -0.00151 -0.00058 D79 -0.64634 0.00001 0.00000 -0.00130 -0.00130 -0.64765 D80 1.28132 0.00002 0.00000 -0.00200 -0.00200 1.27932 D81 -2.44782 0.00016 0.00000 0.00059 0.00058 -2.44724 D82 2.13406 0.00019 0.00000 0.01375 0.01373 2.14780 D83 0.15949 0.00018 0.00000 0.01396 0.01395 0.17345 D84 -2.49696 0.00009 0.00000 0.01246 0.01245 -2.48451 D85 0.64883 -0.00001 0.00000 -0.00160 -0.00160 0.64723 D86 -1.27986 0.00003 0.00000 -0.00121 -0.00121 -1.28108 D87 2.45125 -0.00018 0.00000 -0.00423 -0.00421 2.44704 D88 -2.13676 -0.00021 0.00000 -0.01088 -0.01088 -2.14764 D89 -0.16072 -0.00021 0.00000 -0.01193 -0.01193 -0.17265 D90 2.49383 -0.00009 0.00000 -0.00972 -0.00973 2.48410 D91 2.33696 -0.00005 0.00000 0.01660 0.01659 2.35355 D92 -1.82401 -0.00016 0.00000 0.01747 0.01748 -1.80653 D93 0.25797 0.00024 0.00000 0.02035 0.02034 0.27831 D94 -2.33620 0.00010 0.00000 -0.01803 -0.01803 -2.35422 D95 1.82393 0.00015 0.00000 -0.01760 -0.01761 1.80632 D96 -0.25743 -0.00025 0.00000 -0.02119 -0.02118 -0.27861 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.034236 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-1.249956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077804 0.791662 -0.706837 2 6 0 -2.081447 -0.765865 -0.725968 3 6 0 -1.114615 -1.367989 0.272455 4 6 0 -0.838636 -0.722737 1.463978 5 6 0 -0.835552 0.688601 1.481501 6 6 0 -1.108773 1.364549 0.306528 7 1 0 -1.864757 1.196409 -1.705389 8 1 0 -3.090287 -1.127499 -0.483782 9 1 0 -0.977556 -2.446565 0.212058 10 1 0 -0.407010 -1.273762 2.295763 11 1 0 -0.401559 1.216885 2.326703 12 1 0 -0.966816 2.443657 0.272937 13 1 0 -3.085114 1.151932 -0.456369 14 1 0 -1.870770 -1.146941 -1.734289 15 6 0 0.762694 0.699669 -0.857487 16 6 0 0.758806 -0.683520 -0.874763 17 6 0 2.574419 -0.011205 0.265334 18 1 0 0.467811 1.364799 -1.657465 19 1 0 0.460897 -1.326699 -1.691413 20 1 0 2.808936 -0.025042 1.333589 21 1 0 3.501377 -0.005927 -0.334855 22 8 0 1.791485 -1.149699 -0.065064 23 8 0 1.797133 1.140070 -0.036119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557648 0.000000 3 C 2.559460 1.514651 0.000000 4 C 2.922563 2.518393 1.382839 0.000000 5 C 2.518459 2.922439 2.401923 1.411450 0.000000 6 C 1.514639 2.559455 2.732757 2.401963 1.382793 7 H 1.098324 2.203801 3.324262 3.844598 3.387241 8 H 2.181297 1.098723 2.129087 3.004585 3.499198 9 H 3.541331 2.218834 1.088926 2.134991 3.385398 10 H 4.009131 3.491785 2.145544 1.087105 2.167381 11 H 3.491844 4.009005 3.377863 2.167363 1.087106 12 H 2.218859 3.541361 3.814510 3.385418 2.134966 13 H 1.098727 2.181278 3.280861 3.499825 3.005086 14 H 2.203792 1.098323 2.155841 3.387353 3.844762 15 C 2.845978 3.202222 3.012684 3.158591 2.832911 16 C 3.201673 2.845339 2.300937 2.832502 3.158588 17 C 4.820051 4.819677 3.930634 3.686730 3.687370 18 H 2.777109 3.450526 3.700918 3.975930 3.465417 19 H 3.449905 2.776712 2.518079 3.465552 3.976129 20 H 5.358224 5.357839 4.280626 3.715987 3.716646 21 H 5.648166 5.647867 4.850919 4.752403 4.752944 22 O 4.376317 3.947622 2.933766 3.072101 3.559850 23 O 3.947960 4.376284 3.855367 3.559160 3.072137 6 7 8 9 10 6 C 0.000000 7 H 2.155828 0.000000 8 H 3.280441 2.897378 0.000000 9 H 3.814542 4.211293 2.586071 0.000000 10 H 3.377901 4.923006 3.866166 2.458214 0.000000 11 H 2.145475 4.289421 4.541390 4.269000 2.490846 12 H 1.088923 2.505133 4.223139 4.890612 4.269006 13 H 2.129118 1.746797 2.279602 4.223479 4.542077 14 H 3.324629 2.343536 1.746817 2.505019 4.289521 15 C 2.302040 2.805207 4.280615 3.751158 3.899439 16 C 3.012953 3.332739 3.894291 2.702677 3.429249 17 C 3.931959 5.004834 5.822043 4.307011 3.821729 18 H 2.518509 2.339129 4.499905 4.484496 4.832736 19 H 3.701142 3.431462 3.756190 2.635612 4.080887 20 H 4.281852 5.707077 6.270493 4.632399 3.581535 21 H 4.852119 5.667395 6.688059 5.129977 4.878837 22 O 3.856296 4.643597 4.899746 3.070219 3.228355 23 O 2.934635 4.024807 5.406399 4.541414 4.015284 11 12 13 14 15 11 H 0.000000 12 H 2.458138 0.000000 13 H 3.866675 2.586043 0.000000 14 H 4.923201 4.211707 2.896986 0.000000 15 C 3.429587 2.703805 3.895005 3.333749 0.000000 16 C 3.899663 3.751562 4.280146 2.805033 1.383301 17 C 3.822812 4.308915 5.822719 5.004807 2.246868 18 H 4.080598 2.636008 3.756490 3.432739 1.081351 19 H 4.833105 4.484709 4.499237 2.338979 2.211940 20 H 3.582727 4.634195 6.271287 5.707028 3.084335 21 H 4.879761 5.131727 6.688592 5.667476 2.876003 22 O 4.016305 4.542540 5.406647 4.024727 2.259757 23 O 3.228478 3.071525 4.900314 4.644105 1.392359 16 17 18 19 20 16 C 0.000000 17 C 2.246838 0.000000 18 H 2.211992 3.166756 0.000000 19 H 1.081363 3.166443 2.691721 0.000000 20 H 3.084387 1.093781 4.044617 4.044531 0.000000 21 H 2.876166 1.104312 3.581998 3.581789 1.806528 22 O 1.392610 1.420675 3.257385 2.108745 2.063077 23 O 2.259851 1.421436 2.108641 3.257372 2.063330 21 22 23 21 H 0.000000 22 O 2.074785 0.000000 23 O 2.075331 2.289959 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.083180 0.778117 -0.706382 2 6 0 -2.082746 -0.779531 -0.705593 3 6 0 -1.101587 -1.366308 0.287980 4 6 0 -0.812220 -0.705148 1.467546 5 6 0 -0.812828 0.706302 1.467022 6 6 0 -1.102892 1.366449 0.287113 7 1 0 -1.884014 1.170613 -1.712660 8 1 0 -3.087406 -1.140671 -0.445927 9 1 0 -0.962317 -2.445206 0.239600 10 1 0 -0.368489 -1.244359 2.300703 11 1 0 -0.369554 1.246486 2.299794 12 1 0 -0.964370 2.445405 0.237943 13 1 0 -3.088208 1.138930 -0.447664 14 1 0 -1.883894 -1.172923 -1.711583 15 6 0 0.755409 0.691622 -0.892173 16 6 0 0.755138 -0.691680 -0.891750 17 6 0 2.583278 -0.000097 0.216357 18 1 0 0.448499 1.345692 -1.696733 19 1 0 0.448620 -1.346028 -1.696250 20 1 0 2.831442 0.000344 1.281613 21 1 0 3.502484 -0.000077 -0.395660 22 8 0 1.799353 -1.144765 -0.089447 23 8 0 1.799017 1.145194 -0.089790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515905 0.9990655 0.9276379 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0749869636 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001001 -0.000055 -0.000313 Ang= 0.12 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=164757679. 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) = -500.490582250 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000000658 0.000009975 0.000002236 2 6 -0.000004401 -0.000010714 0.000000529 3 6 0.000003743 0.000004679 0.000002268 4 6 0.000008043 0.000001702 -0.000006677 5 6 0.000007169 -0.000003489 -0.000003888 6 6 0.000001918 -0.000001934 -0.000000685 7 1 -0.000000147 0.000004235 -0.000001928 8 1 -0.000000751 -0.000001084 -0.000002662 9 1 0.000001662 -0.000000183 0.000002574 10 1 -0.000001439 0.000000194 -0.000000480 11 1 -0.000002765 0.000000653 0.000001125 12 1 -0.000000876 0.000000745 0.000001389 13 1 0.000000005 0.000002665 -0.000003328 14 1 -0.000001300 -0.000002000 -0.000001102 15 6 0.000014834 -0.000028764 -0.000049446 16 6 0.000112855 0.000030972 -0.000032467 17 6 -0.000093178 0.000237338 -0.000189779 18 1 -0.000004931 -0.000003139 -0.000004785 19 1 0.000001248 0.000007024 -0.000005938 20 1 0.000016392 -0.000007778 -0.000021079 21 1 0.000017240 0.000022697 -0.000002018 22 8 -0.000154750 0.000054830 0.000134736 23 8 0.000078771 -0.000318623 0.000181406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318623 RMS 0.000066736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289976 RMS 0.000026916 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 --- -0.02831 0.00048 0.00103 0.00258 0.00312 Eigenvalues --- 0.00497 0.00836 0.01261 0.01400 0.01444 Eigenvalues --- 0.01610 0.01632 0.01976 0.01986 0.02546 Eigenvalues --- 0.02758 0.03097 0.03241 0.03497 0.03623 Eigenvalues --- 0.03887 0.03940 0.04384 0.04846 0.05040 Eigenvalues --- 0.05644 0.05954 0.06966 0.07140 0.08337 Eigenvalues --- 0.08940 0.09515 0.09928 0.11062 0.11542 Eigenvalues --- 0.11828 0.12101 0.12975 0.14628 0.16820 Eigenvalues --- 0.21932 0.22660 0.24089 0.24651 0.28432 Eigenvalues --- 0.29545 0.29721 0.31577 0.32495 0.32608 Eigenvalues --- 0.32740 0.32991 0.34224 0.35275 0.35368 Eigenvalues --- 0.35384 0.35542 0.35730 0.35880 0.40839 Eigenvalues --- 0.41955 0.42578 0.43787 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55067 0.54620 -0.15835 0.15494 0.14036 D84 D34 D53 D22 D10 1 -0.13682 0.12531 -0.12355 -0.11836 0.11792 RFO step: Lambda0=7.941211022D-10 Lambda=-1.88546559D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01243896 RMS(Int)= 0.00020384 Iteration 2 RMS(Cart)= 0.00024459 RMS(Int)= 0.00006281 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00001 0.00000 0.00000 0.00004 2.94357 R2 2.86225 0.00000 0.00000 -0.00008 -0.00007 2.86218 R3 2.07553 0.00000 0.00000 0.00006 0.00006 2.07559 R4 2.07629 0.00000 0.00000 -0.00003 -0.00003 2.07626 R5 2.86228 0.00001 0.00000 -0.00008 -0.00007 2.86220 R6 2.07629 0.00000 0.00000 0.00002 0.00002 2.07631 R7 2.07553 0.00000 0.00000 -0.00008 -0.00009 2.07544 R8 2.61319 -0.00001 0.00000 -0.00026 -0.00027 2.61292 R9 2.05777 0.00000 0.00000 -0.00002 -0.00002 2.05775 R10 4.34814 0.00000 0.00000 -0.00071 -0.00070 4.34744 R11 2.66725 -0.00002 0.00000 0.00003 0.00001 2.66727 R12 2.05433 0.00000 0.00000 -0.00011 -0.00011 2.05422 R13 2.61310 -0.00001 0.00000 -0.00014 -0.00015 2.61295 R14 2.05433 0.00000 0.00000 -0.00012 -0.00012 2.05422 R15 2.05777 0.00000 0.00000 0.00004 0.00004 2.05780 R16 4.35022 0.00000 0.00000 -0.00188 -0.00188 4.34834 R17 4.42031 0.00000 0.00000 -0.00395 -0.00395 4.41636 R18 4.42003 0.00000 0.00000 0.01361 0.01360 4.43363 R19 2.61406 -0.00008 0.00000 0.00037 0.00034 2.61440 R20 2.04346 0.00001 0.00000 0.00016 0.00016 2.04361 R21 2.63118 -0.00001 0.00000 0.00214 0.00214 2.63332 R22 2.04348 0.00000 0.00000 0.00019 0.00018 2.04366 R23 2.63165 -0.00007 0.00000 0.00129 0.00129 2.63294 R24 2.06695 -0.00002 0.00000 -0.00076 -0.00076 2.06619 R25 2.08685 0.00002 0.00000 0.00080 0.00080 2.08764 R26 2.68469 0.00001 0.00000 -0.00041 -0.00042 2.68427 R27 2.68613 -0.00029 0.00000 -0.00573 -0.00573 2.68039 A1 1.96917 -0.00001 0.00000 0.00004 0.00002 1.96919 A2 1.93668 0.00000 0.00000 -0.00006 -0.00004 1.93664 A3 1.90554 0.00001 0.00000 0.00025 0.00025 1.90579 A4 1.92281 0.00000 0.00000 -0.00045 -0.00045 1.92236 A5 1.88600 0.00000 0.00000 0.00042 0.00043 1.88642 A6 1.83823 0.00000 0.00000 -0.00020 -0.00020 1.83802 A7 1.96916 -0.00001 0.00000 0.00010 0.00008 1.96924 A8 1.90557 0.00000 0.00000 0.00006 0.00006 1.90563 A9 1.93667 0.00000 0.00000 -0.00009 -0.00007 1.93660 A10 1.88594 0.00000 0.00000 -0.00048 -0.00047 1.88547 A11 1.92281 0.00000 0.00000 0.00019 0.00019 1.92300 A12 1.83826 0.00000 0.00000 0.00022 0.00021 1.83848 A13 2.10584 0.00001 0.00000 -0.00051 -0.00051 2.10533 A14 2.02365 0.00000 0.00000 0.00036 0.00038 2.02403 A15 1.64367 0.00000 0.00000 0.00196 0.00194 1.64561 A16 2.07699 -0.00001 0.00000 0.00001 0.00000 2.07699 A17 1.69946 -0.00001 0.00000 -0.00136 -0.00135 1.69811 A18 1.73606 0.00000 0.00000 -0.00022 -0.00022 1.73584 A19 2.06884 0.00000 0.00000 0.00004 0.00005 2.06890 A20 2.09671 0.00000 0.00000 0.00018 0.00018 2.09689 A21 2.09032 0.00000 0.00000 -0.00018 -0.00018 2.09014 A22 2.06895 0.00000 0.00000 0.00016 0.00016 2.06912 A23 2.09029 0.00000 0.00000 -0.00012 -0.00012 2.09017 A24 2.09666 0.00000 0.00000 -0.00020 -0.00021 2.09646 A25 2.10600 0.00001 0.00000 0.00116 0.00115 2.10715 A26 2.02371 0.00000 0.00000 -0.00036 -0.00035 2.02337 A27 1.64343 0.00000 0.00000 -0.00039 -0.00041 1.64302 A28 2.07702 -0.00001 0.00000 -0.00016 -0.00017 2.07685 A29 1.69898 -0.00001 0.00000 -0.00193 -0.00192 1.69706 A30 1.73619 0.00001 0.00000 0.00089 0.00090 1.73709 A31 1.77351 -0.00001 0.00000 0.00318 0.00316 1.77668 A32 1.77323 0.00000 0.00000 -0.00414 -0.00414 1.76909 A33 1.86798 0.00001 0.00000 0.00038 0.00038 1.86836 A34 1.54552 -0.00001 0.00000 -0.00021 -0.00022 1.54530 A35 1.78681 0.00000 0.00000 -0.00261 -0.00254 1.78427 A36 2.22061 0.00001 0.00000 0.00158 0.00159 2.22220 A37 1.90258 -0.00003 0.00000 -0.00256 -0.00267 1.89991 A38 2.03137 0.00002 0.00000 0.00236 0.00243 2.03380 A39 1.86869 0.00001 0.00000 -0.00021 -0.00021 1.86849 A40 1.54609 0.00000 0.00000 0.00148 0.00148 1.54757 A41 1.78676 -0.00001 0.00000 -0.00569 -0.00565 1.78111 A42 2.22049 0.00001 0.00000 0.00056 0.00056 2.22105 A43 1.90221 -0.00002 0.00000 -0.00150 -0.00161 1.90060 A44 2.03117 0.00002 0.00000 0.00318 0.00326 2.03442 A45 1.92933 -0.00001 0.00000 0.00128 0.00128 1.93060 A46 1.91257 -0.00003 0.00000 -0.00079 -0.00071 1.91186 A47 1.91200 -0.00001 0.00000 0.00105 0.00114 1.91314 A48 1.91774 0.00005 0.00000 0.00008 0.00018 1.91792 A49 1.91758 0.00001 0.00000 0.00058 0.00067 1.91825 A50 1.87379 0.00000 0.00000 -0.00230 -0.00267 1.87113 A51 1.81606 0.00000 0.00000 -0.00379 -0.00381 1.81225 A52 1.81601 0.00000 0.00000 0.00028 0.00026 1.81627 A53 1.85003 -0.00002 0.00000 -0.00584 -0.00628 1.84375 A54 1.84958 0.00004 0.00000 -0.00422 -0.00468 1.84490 D1 -0.00054 0.00000 0.00000 -0.00826 -0.00826 -0.00880 D2 2.09671 0.00000 0.00000 -0.00877 -0.00877 2.08794 D3 -2.16794 0.00000 0.00000 -0.00852 -0.00851 -2.17645 D4 2.16687 0.00000 0.00000 -0.00886 -0.00887 2.15801 D5 -2.01907 0.00000 0.00000 -0.00937 -0.00938 -2.02845 D6 -0.00053 0.00000 0.00000 -0.00912 -0.00912 -0.00965 D7 -2.09783 0.00000 0.00000 -0.00899 -0.00899 -2.10681 D8 -0.00058 0.00000 0.00000 -0.00950 -0.00950 -0.01008 D9 2.01795 0.00000 0.00000 -0.00925 -0.00924 2.00871 D10 -0.55037 0.00000 0.00000 0.00704 0.00704 -0.54333 D11 3.00537 0.00000 0.00000 0.00547 0.00548 3.01084 D12 1.21378 -0.00001 0.00000 0.00474 0.00474 1.21852 D13 -2.72538 0.00000 0.00000 0.00743 0.00742 -2.71796 D14 0.83036 0.00000 0.00000 0.00586 0.00586 0.83621 D15 -0.96123 -0.00001 0.00000 0.00513 0.00512 -0.95611 D16 1.55811 0.00000 0.00000 0.00767 0.00767 1.56577 D17 -1.16934 0.00000 0.00000 0.00610 0.00610 -1.16324 D18 -2.96092 0.00000 0.00000 0.00536 0.00536 -2.95556 D19 -1.57357 0.00001 0.00000 -0.00584 -0.00583 -1.57940 D20 0.61999 0.00000 0.00000 -0.00616 -0.00616 0.61382 D21 2.64980 0.00000 0.00000 -0.00600 -0.00600 2.64381 D22 0.55130 0.00000 0.00000 0.00521 0.00521 0.55650 D23 -3.00508 0.00000 0.00000 0.00488 0.00487 -3.00021 D24 -1.21353 0.00001 0.00000 0.00570 0.00570 -1.20783 D25 -1.55717 0.00000 0.00000 0.00541 0.00541 -1.55177 D26 1.16963 0.00000 0.00000 0.00508 0.00508 1.17471 D27 2.96118 0.00000 0.00000 0.00590 0.00590 2.96708 D28 2.72630 0.00000 0.00000 0.00531 0.00532 2.73161 D29 -0.83008 0.00000 0.00000 0.00498 0.00499 -0.82509 D30 0.96147 0.00000 0.00000 0.00580 0.00581 0.96728 D31 1.57338 -0.00001 0.00000 -0.00455 -0.00456 1.56882 D32 -0.62017 0.00000 0.00000 -0.00475 -0.00475 -0.62492 D33 -2.64995 0.00000 0.00000 -0.00440 -0.00440 -2.65435 D34 -0.58157 0.00000 0.00000 0.00046 0.00046 -0.58112 D35 2.80947 0.00000 0.00000 0.00026 0.00027 2.80974 D36 2.98723 0.00000 0.00000 0.00072 0.00071 2.98794 D37 0.09508 0.00000 0.00000 0.00053 0.00053 0.09561 D38 1.15196 0.00000 0.00000 0.00181 0.00179 1.15376 D39 -1.74018 0.00000 0.00000 0.00162 0.00161 -1.73857 D40 1.12761 0.00000 0.00000 0.00232 0.00232 1.12993 D41 -1.11885 0.00000 0.00000 0.00121 0.00121 -1.11765 D42 3.12726 -0.00002 0.00000 -0.00193 -0.00201 3.12525 D43 -0.99583 0.00000 0.00000 0.00267 0.00269 -0.99314 D44 3.04089 -0.00001 0.00000 0.00157 0.00158 3.04247 D45 1.00382 -0.00002 0.00000 -0.00157 -0.00164 1.00217 D46 -3.11023 0.00001 0.00000 0.00309 0.00311 -3.10712 D47 0.92649 0.00000 0.00000 0.00199 0.00200 0.92849 D48 -1.11058 -0.00002 0.00000 -0.00115 -0.00122 -1.11180 D49 0.00013 0.00000 0.00000 -0.00222 -0.00223 -0.00209 D50 -2.89308 0.00000 0.00000 -0.00145 -0.00145 -2.89452 D51 2.89321 0.00000 0.00000 -0.00198 -0.00199 2.89122 D52 0.00000 0.00000 0.00000 -0.00121 -0.00121 -0.00121 D53 0.58109 0.00000 0.00000 -0.00147 -0.00147 0.57963 D54 -2.98704 0.00001 0.00000 0.00011 0.00012 -2.98692 D55 -1.15190 0.00001 0.00000 -0.00006 -0.00005 -1.15195 D56 -2.80982 0.00000 0.00000 -0.00223 -0.00224 -2.81205 D57 -0.09476 0.00000 0.00000 -0.00065 -0.00065 -0.09541 D58 1.74037 0.00000 0.00000 -0.00082 -0.00081 1.73956 D59 -1.12684 -0.00001 0.00000 0.00309 0.00308 -1.12376 D60 1.11939 0.00000 0.00000 0.00477 0.00478 1.12417 D61 -3.12664 0.00002 0.00000 0.00693 0.00701 -3.11963 D62 0.99664 0.00000 0.00000 0.00387 0.00385 1.00050 D63 -3.04031 0.00001 0.00000 0.00555 0.00555 -3.03476 D64 -1.00316 0.00003 0.00000 0.00772 0.00779 -0.99537 D65 3.11098 -0.00001 0.00000 0.00340 0.00337 3.11435 D66 -0.92598 0.00000 0.00000 0.00508 0.00507 -0.92091 D67 1.11117 0.00002 0.00000 0.00725 0.00731 1.11848 D68 0.34177 0.00000 0.00000 0.00947 0.00948 0.35125 D69 -0.34071 0.00000 0.00000 0.00763 0.00762 -0.33309 D70 -0.00046 0.00000 0.00000 -0.00377 -0.00377 -0.00423 D71 1.77252 0.00000 0.00000 -0.00170 -0.00169 1.77082 D72 -1.92106 0.00002 0.00000 0.00356 0.00355 -1.91751 D73 -1.77213 0.00000 0.00000 -0.00453 -0.00454 -1.77667 D74 0.00084 0.00000 0.00000 -0.00247 -0.00246 -0.00162 D75 2.59045 0.00002 0.00000 0.00280 0.00278 2.59323 D76 1.92003 -0.00001 0.00000 -0.00775 -0.00771 1.91231 D77 -2.59018 -0.00001 0.00000 -0.00568 -0.00564 -2.59582 D78 -0.00058 0.00001 0.00000 -0.00042 -0.00039 -0.00097 D79 -0.64765 0.00000 0.00000 -0.00470 -0.00470 -0.65235 D80 1.27932 0.00000 0.00000 -0.00399 -0.00398 1.27534 D81 -2.44724 0.00000 0.00000 -0.00188 -0.00196 -2.44920 D82 2.14780 0.00004 0.00000 0.02880 0.02875 2.17655 D83 0.17345 0.00004 0.00000 0.03059 0.03054 0.20398 D84 -2.48451 0.00003 0.00000 0.02782 0.02782 -2.45670 D85 0.64723 0.00000 0.00000 -0.00383 -0.00382 0.64341 D86 -1.28108 0.00000 0.00000 -0.00488 -0.00489 -1.28596 D87 2.44704 -0.00001 0.00000 -0.00917 -0.00911 2.43792 D88 -2.14764 -0.00003 0.00000 -0.02604 -0.02596 -2.17360 D89 -0.17265 -0.00004 0.00000 -0.02952 -0.02943 -0.20208 D90 2.48410 -0.00002 0.00000 -0.02562 -0.02557 2.45853 D91 2.35355 0.00003 0.00000 0.04819 0.04814 2.40169 D92 -1.80653 0.00003 0.00000 0.04933 0.04938 -1.75715 D93 0.27831 0.00007 0.00000 0.04870 0.04870 0.32701 D94 -2.35422 -0.00002 0.00000 -0.04741 -0.04736 -2.40158 D95 1.80632 0.00000 0.00000 -0.05005 -0.05011 1.75622 D96 -0.27861 -0.00006 0.00000 -0.04910 -0.04911 -0.32773 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.089001 0.001800 NO RMS Displacement 0.012461 0.001200 NO Predicted change in Energy=-9.630537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075643 0.790618 -0.712763 2 6 0 -2.082502 -0.766971 -0.727238 3 6 0 -1.117109 -1.368196 0.273062 4 6 0 -0.845082 -0.722588 1.465136 5 6 0 -0.844745 0.688758 1.482863 6 6 0 -1.113949 1.364514 0.306946 7 1 0 -1.852723 1.191848 -1.710612 8 1 0 -3.091986 -1.125866 -0.483606 9 1 0 -0.978478 -2.446583 0.213078 10 1 0 -0.414446 -1.272703 2.297959 11 1 0 -0.414875 1.217597 2.329743 12 1 0 -0.973684 2.443896 0.274452 13 1 0 -3.084303 1.154067 -0.472612 14 1 0 -1.872730 -1.151410 -1.734420 15 6 0 0.764504 0.701480 -0.844836 16 6 0 0.760217 -0.681836 -0.865863 17 6 0 2.580810 -0.011900 0.257802 18 1 0 0.476552 1.370282 -1.644389 19 1 0 0.466636 -1.323251 -1.685590 20 1 0 2.856033 -0.029876 1.315825 21 1 0 3.483593 -0.004365 -0.378877 22 8 0 1.785056 -1.148763 -0.045527 23 8 0 1.791718 1.136034 -0.009486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557672 0.000000 3 C 2.559515 1.514614 0.000000 4 C 2.923580 2.517872 1.382696 0.000000 5 C 2.519178 2.921598 2.401846 1.411458 0.000000 6 C 1.514602 2.559465 2.732922 2.402017 1.382714 7 H 1.098354 2.203814 3.321132 3.842627 3.386356 8 H 2.181370 1.098736 2.128711 3.001468 3.494275 9 H 3.541246 2.219044 1.088914 2.134854 3.385351 10 H 4.010152 3.491417 2.145475 1.087045 2.167226 11 H 3.492464 4.008070 3.377780 2.167244 1.087044 12 H 2.218611 3.541543 3.814790 3.385393 2.134805 13 H 1.098709 2.181474 3.284463 3.505826 3.009322 14 H 2.203731 1.098277 2.155910 3.387788 3.846282 15 C 2.844613 3.205561 3.012262 3.155108 2.829846 16 C 3.199010 2.847370 2.300565 2.830584 3.157681 17 C 4.823753 4.825652 3.938830 3.701279 3.704879 18 H 2.778064 3.458002 3.703464 3.974415 3.462659 19 H 3.446450 2.779566 2.519243 3.465324 3.975801 20 H 5.395351 5.395048 4.320222 3.768341 3.773605 21 H 5.625708 5.628884 4.842677 4.759585 4.762458 22 O 4.371659 3.945693 2.927834 3.062899 3.553634 23 O 3.945934 4.375635 3.848673 3.547070 3.062369 6 7 8 9 10 6 C 0.000000 7 H 2.155491 0.000000 8 H 3.277132 2.900537 0.000000 9 H 3.814658 4.207502 2.587775 0.000000 10 H 3.377625 4.920498 3.863662 2.458222 0.000000 11 H 2.145227 4.288653 4.535822 4.268974 2.490504 12 H 1.088943 2.506155 4.219604 4.890866 4.268540 13 H 2.129389 1.746672 2.279972 4.227215 4.549002 14 H 3.327581 2.343465 1.746933 2.503979 4.289684 15 C 2.301043 2.799983 4.282779 3.750662 3.894160 16 C 3.012561 3.324417 3.896506 2.702131 3.426183 17 C 3.943117 4.997988 5.828484 4.312565 3.837112 18 H 2.517426 2.337038 4.506955 4.487289 4.829220 19 H 3.700341 3.421370 3.761318 2.637266 4.080137 20 H 4.326999 5.729251 6.310157 4.664762 3.633902 21 H 4.845779 5.628562 6.671355 5.121027 4.895798 22 O 3.852924 4.635127 4.896731 3.064039 3.216379 23 O 2.931763 4.022300 5.402921 4.534167 3.999185 11 12 13 14 15 11 H 0.000000 12 H 2.457702 0.000000 13 H 3.870798 2.583888 0.000000 14 H 4.924933 4.215457 2.894010 0.000000 15 C 3.425677 2.703723 3.893161 3.343586 0.000000 16 C 3.898793 3.751923 4.278496 2.811993 1.383482 17 C 3.844312 4.320375 5.829794 5.010136 2.241359 18 H 4.075743 2.633967 3.754930 3.447632 1.081434 19 H 4.832791 4.484158 4.496397 2.346177 2.212493 20 H 3.644593 4.676616 6.315681 5.737861 3.094808 21 H 4.901823 5.127196 6.669933 5.642996 2.847592 22 O 4.010145 4.540950 5.403340 4.028867 2.259164 23 O 3.216784 3.072225 4.897999 4.651449 1.393491 16 17 18 19 20 16 C 0.000000 17 C 2.241874 0.000000 18 H 2.213088 3.155418 0.000000 19 H 1.081460 3.156921 2.693866 0.000000 20 H 3.094715 1.093382 4.047869 4.048522 0.000000 21 H 2.848314 1.104733 3.540264 3.542455 1.807346 22 O 1.393294 1.420455 3.257934 2.111512 2.062082 23 O 2.258767 1.418402 2.111265 3.257798 2.061205 21 22 23 21 H 0.000000 22 O 2.075042 0.000000 23 O 2.073500 2.285092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.081229 0.775751 -0.713060 2 6 0 -2.083819 -0.781898 -0.704805 3 6 0 -1.101532 -1.365919 0.289220 4 6 0 -0.813189 -0.702294 1.467485 5 6 0 -0.816650 0.709157 1.464705 6 6 0 -1.105729 1.366994 0.283358 7 1 0 -1.874733 1.162994 -1.719929 8 1 0 -3.088426 -1.139888 -0.440556 9 1 0 -0.960726 -2.444692 0.242788 10 1 0 -0.368300 -1.239072 2.301518 11 1 0 -0.375420 1.251417 2.297133 12 1 0 -0.969088 2.446157 0.233047 13 1 0 -3.087147 1.139975 -0.462795 14 1 0 -1.888349 -1.180407 -1.709392 15 6 0 0.756815 0.692251 -0.887305 16 6 0 0.756194 -0.691230 -0.888171 17 6 0 2.591799 -0.000159 0.197633 18 1 0 0.454758 1.348568 -1.691984 19 1 0 0.451976 -1.345296 -1.693903 20 1 0 2.883201 -0.001989 1.251467 21 1 0 3.484726 0.000502 -0.452840 22 8 0 1.794784 -1.143432 -0.076930 23 8 0 1.795412 1.141658 -0.074184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556440 0.9990285 0.9272470 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2436637407 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= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000697 0.000045 -0.000039 Ang= 0.08 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=164757679. 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) = -500.490577731 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 -0.000001339 -0.000019632 -0.000020515 2 6 0.000013298 0.000007085 -0.000001258 3 6 -0.000026941 0.000005794 0.000011405 4 6 -0.000008450 -0.000000025 -0.000004609 5 6 -0.000019312 -0.000003035 -0.000004738 6 6 0.000004944 0.000004161 0.000020080 7 1 -0.000007643 0.000012946 -0.000000218 8 1 0.000000139 -0.000003296 -0.000011825 9 1 -0.000004680 0.000000585 -0.000006535 10 1 0.000000736 0.000000561 -0.000000756 11 1 0.000002645 -0.000000454 -0.000001552 12 1 0.000009069 -0.000001543 -0.000000231 13 1 0.000000122 -0.000009638 0.000011984 14 1 0.000013126 0.000013843 0.000001721 15 6 0.000075557 0.000059199 0.000075096 16 6 -0.000087987 0.000003950 0.000102601 17 6 0.000364534 -0.000695708 0.000240399 18 1 -0.000023353 -0.000029266 -0.000007799 19 1 -0.000000437 -0.000029972 0.000028672 20 1 -0.000059895 0.000018032 0.000031781 21 1 0.000044458 -0.000068042 0.000003500 22 8 0.000187404 -0.000155567 -0.000195058 23 8 -0.000475994 0.000890023 -0.000272145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890023 RMS 0.000166668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849867 RMS 0.000071534 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02832 0.00053 0.00197 0.00257 0.00312 Eigenvalues --- 0.00496 0.00835 0.01261 0.01400 0.01445 Eigenvalues --- 0.01610 0.01632 0.01976 0.01986 0.02546 Eigenvalues --- 0.02758 0.03097 0.03240 0.03496 0.03624 Eigenvalues --- 0.03887 0.03939 0.04385 0.04846 0.05040 Eigenvalues --- 0.05644 0.05954 0.06966 0.07139 0.08347 Eigenvalues --- 0.08938 0.09506 0.09933 0.11063 0.11543 Eigenvalues --- 0.11828 0.12098 0.12972 0.14627 0.16823 Eigenvalues --- 0.21934 0.22696 0.24109 0.24641 0.28375 Eigenvalues --- 0.29545 0.29715 0.31560 0.32494 0.32587 Eigenvalues --- 0.32705 0.32987 0.34220 0.35269 0.35368 Eigenvalues --- 0.35383 0.35542 0.35730 0.35881 0.40826 Eigenvalues --- 0.41953 0.42584 0.43787 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55056 0.54603 -0.15859 0.15506 0.13995 D84 D34 D53 D10 D22 1 -0.13607 0.12530 -0.12368 0.11825 -0.11812 RFO step: Lambda0=8.230268198D-09 Lambda=-1.89977851D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756583 RMS(Int)= 0.00006789 Iteration 2 RMS(Cart)= 0.00008244 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94357 -0.00004 0.00000 -0.00006 -0.00004 2.94353 R2 2.86218 0.00001 0.00000 0.00005 0.00006 2.86224 R3 2.07559 0.00001 0.00000 -0.00005 -0.00005 2.07554 R4 2.07626 0.00000 0.00000 0.00003 0.00003 2.07629 R5 2.86220 -0.00002 0.00000 0.00003 0.00003 2.86224 R6 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R7 2.07544 0.00000 0.00000 0.00008 0.00008 2.07552 R8 2.61292 0.00001 0.00000 0.00016 0.00016 2.61308 R9 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R10 4.34744 0.00001 0.00000 0.00073 0.00073 4.34816 R11 2.66727 0.00003 0.00000 -0.00002 -0.00002 2.66725 R12 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R13 2.61295 0.00001 0.00000 0.00010 0.00010 2.61305 R14 2.05422 0.00000 0.00000 0.00007 0.00007 2.05429 R15 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R16 4.34834 -0.00001 0.00000 0.00046 0.00046 4.34880 R17 4.41636 0.00000 0.00000 0.00528 0.00528 4.42165 R18 4.43363 0.00000 0.00000 -0.01133 -0.01133 4.42230 R19 2.61440 0.00018 0.00000 -0.00013 -0.00014 2.61426 R20 2.04361 -0.00001 0.00000 -0.00007 -0.00007 2.04355 R21 2.63332 -0.00004 0.00000 -0.00127 -0.00127 2.63204 R22 2.04366 -0.00001 0.00000 -0.00010 -0.00011 2.04356 R23 2.63294 0.00008 0.00000 -0.00078 -0.00078 2.63216 R24 2.06619 0.00001 0.00000 0.00038 0.00038 2.06657 R25 2.08764 0.00004 0.00000 -0.00045 -0.00045 2.08720 R26 2.68427 -0.00004 0.00000 0.00010 0.00010 2.68437 R27 2.68039 0.00085 0.00000 0.00446 0.00446 2.68485 A1 1.96919 0.00001 0.00000 0.00000 -0.00001 1.96918 A2 1.93664 0.00000 0.00000 0.00003 0.00005 1.93668 A3 1.90579 -0.00001 0.00000 -0.00019 -0.00019 1.90561 A4 1.92236 0.00000 0.00000 0.00040 0.00039 1.92275 A5 1.88642 0.00000 0.00000 -0.00046 -0.00046 1.88597 A6 1.83802 0.00001 0.00000 0.00021 0.00021 1.83823 A7 1.96924 0.00002 0.00000 -0.00004 -0.00005 1.96919 A8 1.90563 -0.00001 0.00000 -0.00002 -0.00001 1.90561 A9 1.93660 0.00000 0.00000 0.00005 0.00006 1.93666 A10 1.88547 0.00000 0.00000 0.00047 0.00047 1.88594 A11 1.92300 -0.00001 0.00000 -0.00023 -0.00024 1.92276 A12 1.83848 0.00000 0.00000 -0.00022 -0.00022 1.83825 A13 2.10533 0.00000 0.00000 0.00069 0.00069 2.10602 A14 2.02403 -0.00002 0.00000 -0.00036 -0.00036 2.02368 A15 1.64561 0.00001 0.00000 -0.00161 -0.00162 1.64399 A16 2.07699 0.00002 0.00000 -0.00002 -0.00002 2.07697 A17 1.69811 0.00000 0.00000 0.00049 0.00050 1.69860 A18 1.73584 -0.00001 0.00000 0.00036 0.00036 1.73621 A19 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A20 2.09689 0.00000 0.00000 -0.00020 -0.00020 2.09669 A21 2.09014 0.00000 0.00000 0.00011 0.00011 2.09025 A22 2.06912 0.00000 0.00000 -0.00016 -0.00016 2.06896 A23 2.09017 0.00000 0.00000 0.00007 0.00007 2.09024 A24 2.09646 0.00000 0.00000 0.00021 0.00021 2.09667 A25 2.10715 -0.00001 0.00000 -0.00105 -0.00106 2.10609 A26 2.02337 -0.00001 0.00000 0.00031 0.00032 2.02369 A27 1.64302 0.00001 0.00000 0.00080 0.00079 1.64381 A28 2.07685 0.00002 0.00000 0.00013 0.00013 2.07698 A29 1.69706 0.00001 0.00000 0.00142 0.00143 1.69849 A30 1.73709 -0.00001 0.00000 -0.00082 -0.00082 1.73627 A31 1.77668 0.00000 0.00000 -0.00340 -0.00341 1.77327 A32 1.76909 0.00001 0.00000 0.00392 0.00392 1.77301 A33 1.86836 -0.00002 0.00000 -0.00007 -0.00008 1.86828 A34 1.54530 0.00001 0.00000 0.00070 0.00070 1.54600 A35 1.78427 -0.00003 0.00000 0.00068 0.00071 1.78498 A36 2.22220 -0.00003 0.00000 -0.00138 -0.00138 2.22082 A37 1.89991 0.00008 0.00000 0.00183 0.00179 1.90170 A38 2.03380 -0.00004 0.00000 -0.00125 -0.00123 2.03256 A39 1.86849 -0.00002 0.00000 -0.00002 -0.00002 1.86846 A40 1.54757 0.00001 0.00000 -0.00143 -0.00143 1.54614 A41 1.78111 0.00000 0.00000 0.00388 0.00390 1.78501 A42 2.22105 -0.00001 0.00000 -0.00022 -0.00023 2.22083 A43 1.90060 0.00009 0.00000 0.00104 0.00100 1.90160 A44 2.03442 -0.00008 0.00000 -0.00199 -0.00196 2.03246 A45 1.93060 0.00002 0.00000 -0.00052 -0.00052 1.93008 A46 1.91186 0.00002 0.00000 0.00045 0.00047 1.91234 A47 1.91314 -0.00001 0.00000 -0.00100 -0.00097 1.91217 A48 1.91792 -0.00006 0.00000 -0.00007 -0.00004 1.91787 A49 1.91825 0.00005 0.00000 -0.00047 -0.00044 1.91780 A50 1.87113 -0.00001 0.00000 0.00168 0.00156 1.87269 A51 1.81225 0.00000 0.00000 0.00325 0.00323 1.81548 A52 1.81627 0.00000 0.00000 -0.00087 -0.00089 1.81538 A53 1.84375 0.00002 0.00000 0.00385 0.00371 1.84746 A54 1.84490 -0.00016 0.00000 0.00256 0.00241 1.84730 D1 -0.00880 0.00000 0.00000 0.00850 0.00850 -0.00030 D2 2.08794 0.00000 0.00000 0.00905 0.00905 2.09699 D3 -2.17645 0.00000 0.00000 0.00880 0.00880 -2.16765 D4 2.15801 0.00001 0.00000 0.00905 0.00904 2.16705 D5 -2.02845 0.00001 0.00000 0.00960 0.00959 -2.01885 D6 -0.00965 0.00001 0.00000 0.00935 0.00935 -0.00031 D7 -2.10681 0.00001 0.00000 0.00921 0.00921 -2.09761 D8 -0.01008 0.00001 0.00000 0.00976 0.00976 -0.00032 D9 2.00871 0.00000 0.00000 0.00951 0.00952 2.01823 D10 -0.54333 0.00000 0.00000 -0.00692 -0.00692 -0.55024 D11 3.01084 0.00000 0.00000 -0.00540 -0.00540 3.00544 D12 1.21852 0.00001 0.00000 -0.00495 -0.00494 1.21358 D13 -2.71796 0.00000 0.00000 -0.00727 -0.00727 -2.72523 D14 0.83621 0.00000 0.00000 -0.00575 -0.00575 0.83046 D15 -0.95611 0.00001 0.00000 -0.00529 -0.00530 -0.96140 D16 1.56577 -0.00001 0.00000 -0.00747 -0.00747 1.55830 D17 -1.16324 -0.00001 0.00000 -0.00595 -0.00596 -1.16920 D18 -2.95556 0.00001 0.00000 -0.00550 -0.00550 -2.96106 D19 -1.57940 -0.00001 0.00000 0.00568 0.00569 -1.57371 D20 0.61382 0.00000 0.00000 0.00600 0.00599 0.61982 D21 2.64381 0.00000 0.00000 0.00577 0.00577 2.64958 D22 0.55650 -0.00001 0.00000 -0.00577 -0.00577 0.55074 D23 -3.00021 0.00000 0.00000 -0.00499 -0.00499 -3.00520 D24 -1.20783 -0.00002 0.00000 -0.00549 -0.00549 -1.21332 D25 -1.55177 0.00000 0.00000 -0.00604 -0.00604 -1.55781 D26 1.17471 0.00000 0.00000 -0.00527 -0.00527 1.16944 D27 2.96708 -0.00001 0.00000 -0.00576 -0.00576 2.96132 D28 2.73161 0.00000 0.00000 -0.00591 -0.00591 2.72570 D29 -0.82509 0.00000 0.00000 -0.00514 -0.00514 -0.83023 D30 0.96728 -0.00001 0.00000 -0.00563 -0.00563 0.96165 D31 1.56882 0.00002 0.00000 0.00483 0.00482 1.57364 D32 -0.62492 0.00000 0.00000 0.00502 0.00502 -0.61989 D33 -2.65435 0.00001 0.00000 0.00470 0.00471 -2.64964 D34 -0.58112 0.00001 0.00000 0.00005 0.00006 -0.58106 D35 2.80974 0.00000 0.00000 0.00037 0.00037 2.81011 D36 2.98794 0.00001 0.00000 -0.00067 -0.00067 2.98727 D37 0.09561 0.00000 0.00000 -0.00035 -0.00035 0.09526 D38 1.15376 0.00002 0.00000 -0.00138 -0.00139 1.15237 D39 -1.73857 0.00001 0.00000 -0.00107 -0.00108 -1.73965 D40 1.12993 -0.00001 0.00000 -0.00283 -0.00283 1.12710 D41 -1.11765 0.00000 0.00000 -0.00205 -0.00205 -1.11969 D42 3.12525 0.00008 0.00000 -0.00001 -0.00003 3.12522 D43 -0.99314 -0.00001 0.00000 -0.00330 -0.00330 -0.99644 D44 3.04247 0.00000 0.00000 -0.00252 -0.00252 3.03995 D45 1.00217 0.00008 0.00000 -0.00048 -0.00050 1.00167 D46 -3.10712 -0.00003 0.00000 -0.00351 -0.00350 -3.11062 D47 0.92849 -0.00001 0.00000 -0.00273 -0.00272 0.92577 D48 -1.11180 0.00007 0.00000 -0.00068 -0.00070 -1.11250 D49 -0.00209 0.00000 0.00000 0.00211 0.00211 0.00001 D50 -2.89452 -0.00001 0.00000 0.00153 0.00153 -2.89299 D51 2.89122 0.00001 0.00000 0.00175 0.00175 2.89297 D52 -0.00121 0.00000 0.00000 0.00117 0.00117 -0.00004 D53 0.57963 -0.00001 0.00000 0.00126 0.00126 0.58089 D54 -2.98692 -0.00001 0.00000 -0.00027 -0.00027 -2.98719 D55 -1.15195 -0.00002 0.00000 -0.00033 -0.00032 -1.15227 D56 -2.81205 0.00000 0.00000 0.00182 0.00181 -2.81024 D57 -0.09541 0.00000 0.00000 0.00028 0.00028 -0.09513 D58 1.73956 -0.00001 0.00000 0.00022 0.00023 1.73979 D59 -1.12376 0.00001 0.00000 -0.00327 -0.00327 -1.12703 D60 1.12417 -0.00002 0.00000 -0.00450 -0.00450 1.11967 D61 -3.11963 -0.00006 0.00000 -0.00557 -0.00554 -3.12517 D62 1.00050 0.00000 0.00000 -0.00395 -0.00396 0.99654 D63 -3.03476 -0.00003 0.00000 -0.00518 -0.00519 -3.03995 D64 -0.99537 -0.00007 0.00000 -0.00625 -0.00623 -1.00161 D65 3.11435 0.00002 0.00000 -0.00363 -0.00364 3.11071 D66 -0.92091 -0.00001 0.00000 -0.00486 -0.00487 -0.92577 D67 1.11848 -0.00005 0.00000 -0.00593 -0.00591 1.11257 D68 0.35125 -0.00002 0.00000 -0.00970 -0.00970 0.34156 D69 -0.33309 0.00000 0.00000 -0.00818 -0.00819 -0.34128 D70 -0.00423 0.00001 0.00000 0.00416 0.00416 -0.00007 D71 1.77082 -0.00001 0.00000 0.00212 0.00212 1.77295 D72 -1.91751 -0.00003 0.00000 -0.00075 -0.00075 -1.91827 D73 -1.77667 0.00002 0.00000 0.00393 0.00394 -1.77273 D74 -0.00162 0.00000 0.00000 0.00189 0.00190 0.00028 D75 2.59323 -0.00002 0.00000 -0.00098 -0.00098 2.59225 D76 1.91231 0.00000 0.00000 0.00573 0.00574 1.91806 D77 -2.59582 -0.00002 0.00000 0.00369 0.00370 -2.59212 D78 -0.00097 -0.00004 0.00000 0.00082 0.00083 -0.00015 D79 -0.65235 0.00001 0.00000 0.00477 0.00477 -0.64758 D80 1.27534 0.00000 0.00000 0.00488 0.00488 1.28022 D81 -2.44920 0.00005 0.00000 0.00376 0.00374 -2.44546 D82 2.17655 -0.00004 0.00000 -0.01682 -0.01683 2.15972 D83 0.20398 -0.00004 0.00000 -0.01774 -0.01776 0.18623 D84 -2.45670 -0.00006 0.00000 -0.01598 -0.01598 -2.47268 D85 0.64341 -0.00001 0.00000 0.00406 0.00406 0.64747 D86 -1.28596 0.00002 0.00000 0.00529 0.00529 -1.28068 D87 2.43792 -0.00001 0.00000 0.00751 0.00753 2.44545 D88 -2.17360 0.00001 0.00000 0.01385 0.01388 -2.15972 D89 -0.20208 0.00002 0.00000 0.01601 0.01604 -0.18604 D90 2.45853 0.00002 0.00000 0.01398 0.01400 2.47253 D91 2.40169 -0.00008 0.00000 -0.02727 -0.02729 2.37440 D92 -1.75715 -0.00009 0.00000 -0.02768 -0.02766 -1.78480 D93 0.32701 -0.00007 0.00000 -0.02730 -0.02729 0.29972 D94 -2.40158 0.00005 0.00000 0.02699 0.02700 -2.37458 D95 1.75622 0.00000 0.00000 0.02858 0.02856 1.78478 D96 -0.32773 0.00006 0.00000 0.02794 0.02794 -0.29979 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.050023 0.001800 NO RMS Displacement 0.007564 0.001200 NO Predicted change in Energy=-9.576428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077471 0.791745 -0.708366 2 6 0 -2.081305 -0.765782 -0.727596 3 6 0 -1.116578 -1.368132 0.272694 4 6 0 -0.842223 -0.722897 1.464535 5 6 0 -0.838901 0.688437 1.482089 6 6 0 -1.110149 1.364447 0.306725 7 1 0 -1.862544 1.196525 -1.706508 8 1 0 -3.090676 -1.127326 -0.487491 9 1 0 -0.979650 -2.446741 0.212584 10 1 0 -0.411792 -1.273935 2.296896 11 1 0 -0.405956 1.216562 2.327895 12 1 0 -0.968063 2.443550 0.273465 13 1 0 -3.085146 1.152213 -0.459669 14 1 0 -1.868621 -1.146823 -1.735502 15 6 0 0.763165 0.699524 -0.852799 16 6 0 0.759679 -0.683773 -0.869970 17 6 0 2.577441 -0.010691 0.262079 18 1 0 0.470637 1.364726 -1.653646 19 1 0 0.464081 -1.327413 -1.687148 20 1 0 2.829562 -0.024484 1.326112 21 1 0 3.494024 -0.005244 -0.354166 22 8 0 1.788892 -1.148935 -0.054827 23 8 0 1.794457 1.139230 -0.026341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557650 0.000000 3 C 2.559465 1.514630 0.000000 4 C 2.922580 2.518452 1.382780 0.000000 5 C 2.518496 2.922504 2.401919 1.411447 0.000000 6 C 1.514632 2.559461 2.732798 2.401939 1.382767 7 H 1.098330 2.203809 3.324330 3.844574 3.387204 8 H 2.181331 1.098724 2.129068 3.004914 3.499534 9 H 3.541348 2.218829 1.088926 2.134925 3.385379 10 H 4.009129 3.491854 2.145458 1.087078 2.167311 11 H 3.491892 4.009053 3.377791 2.167307 1.087081 12 H 2.218838 3.541362 3.814574 3.385391 2.134919 13 H 1.098725 2.181327 3.280816 3.499900 3.005184 14 H 2.203785 1.098318 2.155783 3.387247 3.844658 15 C 2.845799 3.202157 3.012535 3.157624 2.831685 16 C 3.201981 2.845731 2.300950 2.831524 3.157625 17 C 4.822226 4.822191 3.935547 3.694217 3.694400 18 H 2.777538 3.450948 3.701155 3.975528 3.464836 19 H 3.450845 2.777618 2.518159 3.464820 3.975610 20 H 5.374412 5.374370 4.299663 3.740180 3.740348 21 H 5.639345 5.639341 4.848512 4.756652 4.756812 22 O 4.375170 3.946879 2.932077 3.068018 3.555747 23 O 3.946863 4.375198 3.853623 3.555602 3.068085 6 7 8 9 10 6 C 0.000000 7 H 2.155784 0.000000 8 H 3.280579 2.897343 0.000000 9 H 3.814583 4.211389 2.585999 0.000000 10 H 3.377801 4.922916 3.866617 2.458108 0.000000 11 H 2.145434 4.289342 4.541798 4.268894 2.490697 12 H 1.088926 2.505087 4.223234 4.890684 4.268888 13 H 2.129088 1.746804 2.279716 4.223447 4.542210 14 H 3.324522 2.343535 1.746805 2.505013 4.289376 15 C 2.301287 2.805383 4.280528 3.751190 3.898159 16 C 3.012652 3.333372 3.894645 2.702821 3.427780 17 C 3.935901 5.004615 5.825485 4.311575 3.830376 18 H 2.518321 2.339834 4.500355 4.484799 4.831977 19 H 3.701330 3.432758 3.757061 2.635571 4.079537 20 H 4.299954 5.718698 6.289248 4.649448 3.606928 21 H 4.848840 5.653840 6.680952 5.127950 4.888058 22 O 3.853861 4.643514 4.898760 3.069305 3.223234 23 O 2.932301 4.024910 5.405040 4.540037 4.011026 11 12 13 14 15 11 H 0.000000 12 H 2.458078 0.000000 13 H 3.866874 2.585939 0.000000 14 H 4.923025 4.211619 2.897111 0.000000 15 C 3.427971 2.703192 3.894736 3.333835 0.000000 16 C 3.898245 3.751357 4.280405 2.805623 1.383408 17 C 3.830718 4.312079 5.825646 5.004856 2.244762 18 H 4.079588 2.635806 3.756905 3.433178 1.081398 19 H 4.832116 4.484998 4.500252 2.340181 2.212253 20 H 3.607263 4.649862 6.289468 5.718920 3.088987 21 H 4.888365 5.128424 6.681042 5.654136 2.864076 22 O 4.011271 4.540322 5.405130 4.025180 2.259575 23 O 3.223387 3.069633 4.898823 4.643857 1.392816 16 17 18 19 20 16 C 0.000000 17 C 2.244734 0.000000 18 H 2.212248 3.162340 0.000000 19 H 1.081403 3.162203 2.692356 0.000000 20 H 3.088989 1.093583 4.046404 4.046340 0.000000 21 H 2.864105 1.104497 3.564595 3.564482 1.806990 22 O 1.392879 1.420505 3.257684 2.109846 2.062614 23 O 2.259605 1.420763 2.109850 3.257685 2.062717 21 22 23 21 H 0.000000 22 O 2.074875 0.000000 23 O 2.075048 2.288349 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.082782 0.778696 -0.707380 2 6 0 -2.082753 -0.778954 -0.707193 3 6 0 -1.102663 -1.366394 0.287011 4 6 0 -0.813529 -0.705675 1.466813 5 6 0 -0.813707 0.705772 1.466776 6 6 0 -1.103009 1.366404 0.286981 7 1 0 -1.882783 1.171535 -1.713365 8 1 0 -3.087737 -1.139979 -0.448616 9 1 0 -0.963721 -2.445326 0.238415 10 1 0 -0.370146 -1.245225 2.299901 11 1 0 -0.370485 1.245471 2.299857 12 1 0 -0.964259 2.445358 0.238340 13 1 0 -3.087867 1.139738 -0.449210 14 1 0 -1.883047 -1.172001 -1.713142 15 6 0 0.755813 0.691725 -0.890097 16 6 0 0.755758 -0.691683 -0.890022 17 6 0 2.587242 -0.000038 0.208215 18 1 0 0.450453 1.346165 -1.695010 19 1 0 0.450572 -1.346191 -1.694953 20 1 0 2.854120 0.000059 1.268733 21 1 0 3.495180 -0.000001 -0.420721 22 8 0 1.797398 -1.144095 -0.083535 23 8 0 1.797289 1.144254 -0.083572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532450 0.9990326 0.9274197 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1327488540 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000853 -0.000027 0.000099 Ang= -0.10 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=164757679. 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) = -500.490586496 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000001116 0.000008378 -0.000000745 2 6 -0.000000632 -0.000003099 -0.000002770 3 6 0.000001623 0.000000865 0.000004084 4 6 0.000001305 0.000004469 -0.000004149 5 6 0.000001707 -0.000003373 -0.000003291 6 6 -0.000000748 -0.000003551 -0.000003806 7 1 0.000000714 -0.000001545 0.000003822 8 1 0.000000193 -0.000000683 -0.000002021 9 1 0.000000466 -0.000000347 0.000001183 10 1 -0.000001792 -0.000000262 0.000000448 11 1 -0.000001925 -0.000000260 -0.000000280 12 1 0.000000272 0.000000087 0.000000626 13 1 -0.000000066 0.000000436 -0.000002801 14 1 0.000002576 -0.000001238 -0.000001774 15 6 0.000008876 -0.000017690 0.000003720 16 6 0.000027827 0.000016208 0.000000226 17 6 -0.000050957 0.000082317 -0.000054067 18 1 -0.000002549 0.000003478 0.000002320 19 1 -0.000003378 0.000001726 0.000000628 20 1 -0.000004957 -0.000001457 -0.000002609 21 1 0.000012175 0.000006256 0.000009411 22 8 -0.000031520 0.000013057 0.000020517 23 8 0.000041903 -0.000103773 0.000031328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103773 RMS 0.000020652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102481 RMS 0.000008960 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02831 0.00045 0.00204 0.00258 0.00313 Eigenvalues --- 0.00496 0.00835 0.01261 0.01400 0.01445 Eigenvalues --- 0.01610 0.01633 0.01976 0.01987 0.02546 Eigenvalues --- 0.02759 0.03095 0.03240 0.03496 0.03625 Eigenvalues --- 0.03887 0.03939 0.04386 0.04846 0.05040 Eigenvalues --- 0.05644 0.05954 0.06966 0.07139 0.08345 Eigenvalues --- 0.08938 0.09498 0.09948 0.11064 0.11544 Eigenvalues --- 0.11828 0.12099 0.12973 0.14628 0.16848 Eigenvalues --- 0.21935 0.22694 0.24125 0.24685 0.28413 Eigenvalues --- 0.29545 0.29718 0.31577 0.32494 0.32606 Eigenvalues --- 0.32725 0.32988 0.34226 0.35273 0.35368 Eigenvalues --- 0.35384 0.35542 0.35730 0.35881 0.40831 Eigenvalues --- 0.41955 0.42580 0.43786 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55068 0.54595 -0.15882 0.15488 0.14020 D84 D34 D53 D22 D10 1 -0.13611 0.12540 -0.12355 -0.11826 0.11810 RFO step: Lambda0=2.044611303D-10 Lambda=-1.05843879D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030767 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.07554 -0.00001 0.00000 -0.00001 -0.00001 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R8 2.61308 -0.00001 0.00000 -0.00002 -0.00002 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34816 0.00000 0.00000 0.00018 0.00018 4.34835 R11 2.66725 -0.00001 0.00000 -0.00002 -0.00002 2.66723 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34880 0.00000 0.00000 -0.00048 -0.00048 4.34832 R17 4.42165 0.00000 0.00000 0.00020 0.00020 4.42184 R18 4.42230 0.00000 0.00000 -0.00037 -0.00037 4.42194 R19 2.61426 -0.00003 0.00000 -0.00002 -0.00002 2.61424 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04355 R21 2.63204 -0.00001 0.00000 0.00008 0.00008 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63216 -0.00002 0.00000 -0.00005 -0.00005 2.63211 R24 2.06657 -0.00001 0.00000 -0.00002 -0.00002 2.06655 R25 2.08720 0.00001 0.00000 0.00005 0.00005 2.08725 R26 2.68437 0.00000 0.00000 0.00005 0.00005 2.68441 R27 2.68485 -0.00010 0.00000 -0.00051 -0.00051 2.68435 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A2 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A3 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A4 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A5 1.88597 0.00000 0.00000 0.00001 0.00001 1.88597 A6 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A7 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96917 A8 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A9 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A10 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A11 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A12 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A13 2.10602 0.00000 0.00000 0.00005 0.00005 2.10606 A14 2.02368 0.00000 0.00000 0.00002 0.00002 2.02369 A15 1.64399 0.00000 0.00000 -0.00006 -0.00006 1.64393 A16 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A17 1.69860 0.00000 0.00000 -0.00009 -0.00009 1.69851 A18 1.73621 0.00000 0.00000 0.00005 0.00005 1.73625 A19 2.06891 0.00000 0.00000 0.00002 0.00002 2.06894 A20 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A21 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06893 A23 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 1.64381 0.00000 0.00000 0.00010 0.00010 1.64391 A28 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07695 A29 1.69849 0.00000 0.00000 0.00001 0.00001 1.69850 A30 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73627 A31 1.77327 0.00000 0.00000 -0.00011 -0.00011 1.77316 A32 1.77301 0.00000 0.00000 0.00009 0.00009 1.77310 A33 1.86828 0.00000 0.00000 0.00011 0.00011 1.86839 A34 1.54600 0.00000 0.00000 0.00002 0.00002 1.54602 A35 1.78498 0.00000 0.00000 -0.00008 -0.00008 1.78489 A36 2.22082 0.00000 0.00000 0.00006 0.00006 2.22089 A37 1.90170 -0.00001 0.00000 -0.00015 -0.00015 1.90155 A38 2.03256 0.00000 0.00000 0.00006 0.00006 2.03262 A39 1.86846 0.00000 0.00000 -0.00009 -0.00009 1.86838 A40 1.54614 0.00000 0.00000 -0.00010 -0.00010 1.54604 A41 1.78501 0.00000 0.00000 -0.00016 -0.00016 1.78484 A42 2.22083 0.00000 0.00000 0.00006 0.00006 2.22088 A43 1.90160 -0.00001 0.00000 -0.00003 -0.00003 1.90157 A44 2.03246 0.00001 0.00000 0.00017 0.00017 2.03263 A45 1.93008 0.00000 0.00000 -0.00006 -0.00006 1.93003 A46 1.91234 -0.00001 0.00000 -0.00015 -0.00015 1.91219 A47 1.91217 -0.00001 0.00000 0.00004 0.00004 1.91221 A48 1.91787 0.00001 0.00000 0.00007 0.00007 1.91794 A49 1.91780 0.00000 0.00000 0.00015 0.00015 1.91795 A50 1.87269 0.00000 0.00000 -0.00006 -0.00006 1.87263 A51 1.81548 0.00000 0.00000 -0.00008 -0.00008 1.81540 A52 1.81538 0.00000 0.00000 0.00008 0.00008 1.81546 A53 1.84746 -0.00001 0.00000 -0.00021 -0.00021 1.84724 A54 1.84730 0.00001 0.00000 -0.00004 -0.00004 1.84726 D1 -0.00030 0.00000 0.00000 0.00021 0.00021 -0.00009 D2 2.09699 0.00000 0.00000 0.00024 0.00024 2.09723 D3 -2.16765 0.00000 0.00000 0.00025 0.00025 -2.16740 D4 2.16705 0.00000 0.00000 0.00018 0.00018 2.16723 D5 -2.01885 0.00000 0.00000 0.00021 0.00021 -2.01864 D6 -0.00031 0.00000 0.00000 0.00022 0.00022 -0.00009 D7 -2.09761 0.00000 0.00000 0.00020 0.00020 -2.09741 D8 -0.00032 0.00000 0.00000 0.00023 0.00023 -0.00009 D9 2.01823 0.00000 0.00000 0.00023 0.00023 2.01846 D10 -0.55024 0.00000 0.00000 -0.00017 -0.00017 -0.55041 D11 3.00544 0.00000 0.00000 -0.00005 -0.00005 3.00539 D12 1.21358 0.00000 0.00000 -0.00010 -0.00010 1.21348 D13 -2.72523 0.00000 0.00000 -0.00014 -0.00014 -2.72536 D14 0.83046 0.00000 0.00000 -0.00002 -0.00002 0.83044 D15 -0.96140 0.00000 0.00000 -0.00007 -0.00007 -0.96147 D16 1.55830 0.00000 0.00000 -0.00015 -0.00015 1.55815 D17 -1.16920 0.00000 0.00000 -0.00003 -0.00003 -1.16923 D18 -2.96106 0.00000 0.00000 -0.00007 -0.00007 -2.96114 D19 -1.57371 0.00000 0.00000 -0.00005 -0.00005 -1.57377 D20 0.61982 0.00000 0.00000 -0.00008 -0.00008 0.61974 D21 2.64958 0.00000 0.00000 -0.00007 -0.00007 2.64950 D22 0.55074 0.00000 0.00000 -0.00020 -0.00020 0.55054 D23 -3.00520 0.00000 0.00000 -0.00008 -0.00008 -3.00528 D24 -1.21332 0.00000 0.00000 -0.00006 -0.00006 -1.21338 D25 -1.55781 0.00000 0.00000 -0.00022 -0.00022 -1.55802 D26 1.16944 0.00000 0.00000 -0.00010 -0.00010 1.16934 D27 2.96132 0.00000 0.00000 -0.00008 -0.00008 2.96125 D28 2.72570 0.00000 0.00000 -0.00022 -0.00022 2.72549 D29 -0.83023 0.00000 0.00000 -0.00010 -0.00010 -0.83034 D30 0.96165 0.00000 0.00000 -0.00008 -0.00008 0.96157 D31 1.57364 0.00000 0.00000 0.00000 0.00000 1.57364 D32 -0.61989 0.00000 0.00000 0.00003 0.00003 -0.61986 D33 -2.64964 0.00000 0.00000 0.00001 0.00001 -2.64963 D34 -0.58106 0.00000 0.00000 0.00010 0.00010 -0.58096 D35 2.81011 0.00000 0.00000 0.00006 0.00006 2.81017 D36 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D37 0.09526 0.00000 0.00000 -0.00007 -0.00007 0.09519 D38 1.15237 0.00000 0.00000 -0.00002 -0.00002 1.15234 D39 -1.73965 0.00000 0.00000 -0.00007 -0.00007 -1.73971 D40 1.12710 0.00000 0.00000 0.00002 0.00002 1.12712 D41 -1.11969 0.00000 0.00000 0.00001 0.00001 -1.11968 D42 3.12522 -0.00001 0.00000 -0.00013 -0.00013 3.12509 D43 -0.99644 0.00000 0.00000 0.00000 0.00000 -0.99645 D44 3.03995 0.00000 0.00000 -0.00001 -0.00001 3.03994 D45 1.00167 -0.00001 0.00000 -0.00014 -0.00014 1.00153 D46 -3.11062 0.00000 0.00000 0.00002 0.00002 -3.11060 D47 0.92577 0.00000 0.00000 0.00002 0.00002 0.92579 D48 -1.11250 0.00000 0.00000 -0.00012 -0.00012 -1.11262 D49 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D50 -2.89299 0.00000 0.00000 -0.00002 -0.00002 -2.89301 D51 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D52 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D53 0.58089 0.00000 0.00000 0.00007 0.00007 0.58096 D54 -2.98719 0.00000 0.00000 -0.00004 -0.00004 -2.98723 D55 -1.15227 0.00000 0.00000 -0.00005 -0.00005 -1.15233 D56 -2.81024 0.00000 0.00000 0.00005 0.00005 -2.81019 D57 -0.09513 0.00000 0.00000 -0.00007 -0.00007 -0.09520 D58 1.73979 0.00000 0.00000 -0.00007 -0.00007 1.73971 D59 -1.12703 0.00000 0.00000 0.00002 0.00002 -1.12701 D60 1.11967 0.00000 0.00000 0.00012 0.00012 1.11979 D61 -3.12517 0.00000 0.00000 0.00018 0.00018 -3.12500 D62 0.99654 0.00000 0.00000 0.00002 0.00002 0.99656 D63 -3.03995 0.00000 0.00000 0.00013 0.00013 -3.03982 D64 -1.00161 0.00001 0.00000 0.00019 0.00019 -1.00142 D65 3.11071 0.00000 0.00000 0.00000 0.00000 3.11071 D66 -0.92577 0.00000 0.00000 0.00010 0.00010 -0.92567 D67 1.11257 0.00000 0.00000 0.00016 0.00016 1.11273 D68 0.34156 0.00000 0.00000 0.00005 0.00005 0.34160 D69 -0.34128 0.00000 0.00000 -0.00011 -0.00011 -0.34139 D70 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D71 1.77295 0.00000 0.00000 -0.00018 -0.00018 1.77277 D72 -1.91827 0.00000 0.00000 0.00025 0.00025 -1.91802 D73 -1.77273 0.00000 0.00000 -0.00015 -0.00015 -1.77288 D74 0.00028 0.00000 0.00000 -0.00033 -0.00033 -0.00005 D75 2.59225 0.00001 0.00000 0.00009 0.00009 2.59235 D76 1.91806 0.00000 0.00000 -0.00011 -0.00011 1.91795 D77 -2.59212 0.00000 0.00000 -0.00029 -0.00029 -2.59241 D78 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00001 D79 -0.64758 0.00000 0.00000 -0.00006 -0.00006 -0.64763 D80 1.28022 0.00000 0.00000 0.00012 0.00012 1.28033 D81 -2.44546 0.00000 0.00000 0.00002 0.00002 -2.44544 D82 2.15972 0.00001 0.00000 0.00077 0.00077 2.16049 D83 0.18623 0.00001 0.00000 0.00075 0.00075 0.18697 D84 -2.47268 0.00000 0.00000 0.00077 0.00077 -2.47191 D85 0.64747 0.00000 0.00000 0.00006 0.00006 0.64752 D86 -1.28068 0.00000 0.00000 0.00023 0.00023 -1.28044 D87 2.44545 0.00000 0.00000 -0.00016 -0.00016 2.44529 D88 -2.15972 0.00000 0.00000 -0.00072 -0.00072 -2.16044 D89 -0.18604 -0.00001 0.00000 -0.00091 -0.00091 -0.18695 D90 2.47253 0.00000 0.00000 -0.00057 -0.00057 2.47196 D91 2.37440 0.00000 0.00000 0.00132 0.00132 2.37572 D92 -1.78480 0.00000 0.00000 0.00120 0.00120 -1.78360 D93 0.29972 0.00001 0.00000 0.00139 0.00139 0.30110 D94 -2.37458 0.00000 0.00000 -0.00114 -0.00114 -2.37571 D95 1.78478 0.00001 0.00000 -0.00119 -0.00119 1.78359 D96 -0.29979 -0.00001 0.00000 -0.00132 -0.00132 -0.30111 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-5.282081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077439 0.791740 -0.708436 2 6 0 -2.081266 -0.765797 -0.727722 3 6 0 -1.116739 -1.368163 0.272752 4 6 0 -0.842422 -0.722894 1.464572 5 6 0 -0.839017 0.688428 1.482096 6 6 0 -1.110113 1.364404 0.306671 7 1 0 -1.862488 1.196543 -1.706555 8 1 0 -3.090690 -1.127361 -0.487870 9 1 0 -0.979837 -2.446780 0.212706 10 1 0 -0.412108 -1.273937 2.296991 11 1 0 -0.406109 1.216552 2.327918 12 1 0 -0.967995 2.443504 0.273415 13 1 0 -3.085112 1.152210 -0.459738 14 1 0 -1.868336 -1.146808 -1.735591 15 6 0 0.763125 0.699507 -0.852488 16 6 0 0.759741 -0.683779 -0.869725 17 6 0 2.577530 -0.010561 0.261837 18 1 0 0.470786 1.364783 -1.653347 19 1 0 0.464160 -1.327452 -1.686884 20 1 0 2.830660 -0.024452 1.325620 21 1 0 3.493586 -0.005108 -0.355243 22 8 0 1.788676 -1.148857 -0.054229 23 8 0 1.794272 1.139063 -0.025701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557661 0.000000 3 C 2.559464 1.514630 0.000000 4 C 2.922558 2.518477 1.382772 0.000000 5 C 2.518490 2.922542 2.401918 1.411435 0.000000 6 C 1.514630 2.559465 2.732785 2.401917 1.382772 7 H 1.098322 2.203805 3.324382 3.844583 3.387206 8 H 2.181347 1.098724 2.129088 3.005052 3.499699 9 H 3.541362 2.218840 1.088927 2.134909 3.385367 10 H 4.009107 3.491873 2.145443 1.087078 2.167298 11 H 3.491884 4.009089 3.377788 2.167299 1.087078 12 H 2.218834 3.541365 3.814568 3.385366 2.134909 13 H 1.098724 2.181347 3.280749 3.499807 3.005122 14 H 2.203802 1.098321 2.155768 3.387218 3.844620 15 C 2.845709 3.202068 3.012525 3.157494 2.831477 16 C 3.201994 2.845736 2.301045 2.831501 3.157537 17 C 4.822225 4.822239 3.935838 3.694599 3.694646 18 H 2.777533 3.450960 3.701227 3.975466 3.464685 19 H 3.450806 2.777524 2.518148 3.464725 3.975484 20 H 5.375221 5.375205 4.300704 3.741478 3.741552 21 H 5.638798 5.638826 4.848442 4.756880 4.756916 22 O 4.375014 3.946742 2.931969 3.067715 3.555373 23 O 3.946759 4.375056 3.853471 3.555271 3.067691 6 7 8 9 10 6 C 0.000000 7 H 2.155765 0.000000 8 H 3.280682 2.897275 0.000000 9 H 3.814567 4.211465 2.585996 0.000000 10 H 3.377784 4.922931 3.866748 2.458072 0.000000 11 H 2.145442 4.289337 4.541978 4.268874 2.490687 12 H 1.088927 2.505057 4.223325 4.890675 4.268868 13 H 2.129092 1.746805 2.279752 4.223398 4.542102 14 H 3.324443 2.343539 1.746807 2.505039 4.289345 15 C 2.301034 2.805409 4.280453 3.751222 3.898059 16 C 3.012526 3.333464 3.894663 2.702954 3.427769 17 C 3.935893 5.004541 5.825635 4.311895 3.830914 18 H 2.518117 2.339937 4.500359 4.484916 4.831926 19 H 3.701173 3.432817 3.756944 2.635614 4.079456 20 H 4.300799 5.719315 6.290274 4.650391 3.608368 21 H 4.848478 5.653100 6.680549 5.127947 4.888631 22 O 3.853532 4.643499 4.898644 3.069286 3.222938 23 O 2.932013 4.024980 5.404917 4.539910 4.010683 11 12 13 14 15 11 H 0.000000 12 H 2.458071 0.000000 13 H 3.866811 2.585951 0.000000 14 H 4.922975 4.211539 2.897211 0.000000 15 C 3.427743 2.702954 3.894627 3.333667 0.000000 16 C 3.898125 3.751232 4.280402 2.805514 1.383397 17 C 3.831005 4.311997 5.825653 5.004648 2.244545 18 H 4.079386 2.635553 3.756901 3.433125 1.081402 19 H 4.831972 4.484858 4.500217 2.339988 2.212274 20 H 3.608513 4.650562 6.290342 5.719376 3.089171 21 H 4.888703 5.128022 6.680537 5.653234 2.863417 22 O 4.010843 4.540005 5.404920 4.025011 2.259518 23 O 3.222918 3.069390 4.898668 4.643665 1.392857 16 17 18 19 20 16 C 0.000000 17 C 2.244551 0.000000 18 H 2.212276 3.161941 0.000000 19 H 1.081403 3.161968 2.692452 0.000000 20 H 3.089168 1.093574 4.046385 4.046395 0.000000 21 H 2.863424 1.104525 3.563565 3.563605 1.806971 22 O 1.392852 1.420530 3.257667 2.109928 2.062524 23 O 2.259509 1.420495 2.109928 3.257671 2.062508 21 22 23 21 H 0.000000 22 O 2.074968 0.000000 23 O 2.074944 2.288105 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.082730 0.778774 -0.707403 2 6 0 -2.082748 -0.778887 -0.707282 3 6 0 -1.102800 -1.366382 0.287030 4 6 0 -0.813593 -0.705645 1.466795 5 6 0 -0.813638 0.705790 1.466733 6 6 0 -1.102855 1.366403 0.286902 7 1 0 -1.882768 1.171634 -1.713379 8 1 0 -3.087782 -1.139901 -0.448883 9 1 0 -0.963926 -2.445325 0.238483 10 1 0 -0.370281 -1.245221 2.299904 11 1 0 -0.370370 1.245467 2.299800 12 1 0 -0.964039 2.445350 0.238260 13 1 0 -3.087780 1.139851 -0.449155 14 1 0 -1.882886 -1.171904 -1.713215 15 6 0 0.755782 0.691696 -0.889955 16 6 0 0.755780 -0.691702 -0.889956 17 6 0 2.587391 0.000003 0.207657 18 1 0 0.450573 1.346225 -1.694857 19 1 0 0.450527 -1.346226 -1.694847 20 1 0 2.855356 -0.000014 1.267892 21 1 0 3.494743 0.000006 -0.422175 22 8 0 1.797192 -1.144067 -0.083195 23 8 0 1.797196 1.144038 -0.083175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533989 0.9990714 0.9274498 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475263933 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000005 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586540 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.000000246 0.000000198 -0.000001146 2 6 0.000000516 0.000000005 -0.000001252 3 6 -0.000000509 0.000000268 -0.000000058 4 6 -0.000000933 -0.000000182 -0.000000624 5 6 -0.000000686 -0.000000385 -0.000000354 6 6 0.000000018 0.000000216 -0.000000235 7 1 0.000000461 -0.000000270 -0.000000687 8 1 0.000000239 -0.000000030 -0.000001672 9 1 -0.000000326 0.000000043 -0.000000604 10 1 -0.000001273 0.000000025 -0.000000049 11 1 -0.000001291 0.000000001 -0.000000095 12 1 -0.000000190 0.000000103 -0.000000264 13 1 0.000000243 0.000000020 -0.000001566 14 1 0.000000453 0.000000199 -0.000000797 15 6 0.000002809 -0.000000476 -0.000000904 16 6 0.000000326 -0.000000146 0.000000617 17 6 0.000009520 -0.000011739 0.000004999 18 1 0.000001281 0.000000241 -0.000000127 19 1 0.000001842 -0.000000144 0.000000575 20 1 0.000000147 0.000000246 0.000001639 21 1 0.000000937 -0.000000922 0.000001152 22 8 -0.000001530 0.000000913 0.000001624 23 8 -0.000012303 0.000011816 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012303 RMS 0.000002918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014252 RMS 0.000001179 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02830 0.00036 0.00090 0.00262 0.00313 Eigenvalues --- 0.00500 0.00834 0.01261 0.01400 0.01445 Eigenvalues --- 0.01610 0.01633 0.01977 0.01988 0.02546 Eigenvalues --- 0.02760 0.03093 0.03240 0.03497 0.03626 Eigenvalues --- 0.03887 0.03938 0.04388 0.04845 0.05040 Eigenvalues --- 0.05644 0.05953 0.06967 0.07140 0.08349 Eigenvalues --- 0.08937 0.09485 0.09976 0.11068 0.11545 Eigenvalues --- 0.11828 0.12099 0.12972 0.14627 0.16879 Eigenvalues --- 0.21936 0.22702 0.24148 0.24739 0.28418 Eigenvalues --- 0.29545 0.29717 0.31587 0.32494 0.32601 Eigenvalues --- 0.32724 0.32986 0.34230 0.35272 0.35368 Eigenvalues --- 0.35384 0.35542 0.35730 0.35880 0.40821 Eigenvalues --- 0.41955 0.42563 0.43784 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55105 0.54538 -0.15924 0.15488 0.13987 D84 D34 D53 D22 D10 1 -0.13527 0.12559 -0.12344 -0.11862 0.11781 RFO step: Lambda0=1.013881860D-11 Lambda=-1.03206733D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031652 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 -0.00001 -0.00001 2.94355 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34835 0.00000 0.00000 0.00005 0.00005 4.34839 R11 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34832 0.00000 0.00000 -0.00009 -0.00009 4.34823 R17 4.42184 0.00000 0.00000 0.00055 0.00055 4.42239 R18 4.42194 0.00000 0.00000 -0.00005 -0.00005 4.42189 R19 2.61424 0.00000 0.00000 0.00002 0.00002 2.61426 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63212 0.00000 0.00000 0.00003 0.00003 2.63215 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 0.00000 0.00000 0.00005 0.00005 2.63216 R24 2.06655 0.00000 0.00000 -0.00002 -0.00002 2.06653 R25 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R26 2.68441 0.00000 0.00000 -0.00005 -0.00005 2.68436 R27 2.68435 0.00001 0.00000 0.00015 0.00015 2.68450 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A2 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A3 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A4 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A5 1.88597 0.00000 0.00000 -0.00002 -0.00002 1.88595 A6 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A9 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A10 1.88597 0.00000 0.00000 0.00001 0.00001 1.88598 A11 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92273 A12 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A13 2.10606 0.00000 0.00000 0.00004 0.00004 2.10610 A14 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02367 A15 1.64393 0.00000 0.00000 -0.00002 -0.00002 1.64391 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 1.69851 0.00000 0.00000 -0.00008 -0.00008 1.69843 A18 1.73625 0.00000 0.00000 0.00003 0.00003 1.73629 A19 2.06894 0.00000 0.00000 0.00001 0.00001 2.06894 A20 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A25 2.10608 0.00000 0.00000 -0.00004 -0.00004 2.10604 A26 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A27 1.64391 0.00000 0.00000 0.00009 0.00009 1.64401 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A30 1.73627 0.00000 0.00000 -0.00002 -0.00002 1.73624 A31 1.77316 0.00000 0.00000 -0.00017 -0.00017 1.77299 A32 1.77310 0.00000 0.00000 0.00012 0.00012 1.77322 A33 1.86839 0.00000 0.00000 0.00001 0.00001 1.86839 A34 1.54602 0.00000 0.00000 0.00010 0.00010 1.54613 A35 1.78489 0.00000 0.00000 -0.00018 -0.00018 1.78471 A36 2.22089 0.00000 0.00000 -0.00002 -0.00002 2.22087 A37 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A38 2.03262 0.00000 0.00000 0.00005 0.00005 2.03267 A39 1.86838 0.00000 0.00000 -0.00001 -0.00001 1.86837 A40 1.54604 0.00000 0.00000 -0.00001 -0.00001 1.54603 A41 1.78484 0.00000 0.00000 -0.00003 -0.00003 1.78481 A42 2.22088 0.00000 0.00000 0.00003 0.00003 2.22091 A43 1.90157 0.00000 0.00000 -0.00004 -0.00004 1.90153 A44 2.03263 0.00000 0.00000 0.00004 0.00004 2.03267 A45 1.93003 0.00000 0.00000 0.00008 0.00008 1.93010 A46 1.91219 0.00000 0.00000 0.00005 0.00005 1.91223 A47 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A49 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91793 A50 1.87263 0.00000 0.00000 -0.00008 -0.00008 1.87255 A51 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A52 1.81546 0.00000 0.00000 -0.00014 -0.00014 1.81532 A53 1.84724 0.00000 0.00000 -0.00011 -0.00011 1.84713 A54 1.84726 0.00000 0.00000 -0.00018 -0.00018 1.84709 D1 -0.00009 0.00000 0.00000 0.00036 0.00036 0.00027 D2 2.09723 0.00000 0.00000 0.00038 0.00038 2.09761 D3 -2.16740 0.00000 0.00000 0.00037 0.00037 -2.16704 D4 2.16723 0.00000 0.00000 0.00038 0.00038 2.16761 D5 -2.01864 0.00000 0.00000 0.00040 0.00040 -2.01824 D6 -0.00009 0.00000 0.00000 0.00039 0.00039 0.00030 D7 -2.09741 0.00000 0.00000 0.00039 0.00039 -2.09702 D8 -0.00009 0.00000 0.00000 0.00041 0.00041 0.00031 D9 2.01846 0.00000 0.00000 0.00039 0.00039 2.01885 D10 -0.55041 0.00000 0.00000 -0.00026 -0.00026 -0.55067 D11 3.00539 0.00000 0.00000 -0.00020 -0.00020 3.00520 D12 1.21348 0.00000 0.00000 -0.00022 -0.00022 1.21326 D13 -2.72536 0.00000 0.00000 -0.00027 -0.00027 -2.72563 D14 0.83044 0.00000 0.00000 -0.00020 -0.00020 0.83024 D15 -0.96147 0.00000 0.00000 -0.00022 -0.00022 -0.96169 D16 1.55815 0.00000 0.00000 -0.00027 -0.00027 1.55788 D17 -1.16923 0.00000 0.00000 -0.00021 -0.00021 -1.16944 D18 -2.96114 0.00000 0.00000 -0.00023 -0.00023 -2.96137 D19 -1.57377 0.00000 0.00000 0.00019 0.00019 -1.57358 D20 0.61974 0.00000 0.00000 0.00020 0.00020 0.61993 D21 2.64950 0.00000 0.00000 0.00018 0.00018 2.64969 D22 0.55054 0.00000 0.00000 -0.00028 -0.00028 0.55026 D23 -3.00528 0.00000 0.00000 -0.00021 -0.00021 -3.00549 D24 -1.21338 0.00000 0.00000 -0.00018 -0.00018 -1.21356 D25 -1.55802 0.00000 0.00000 -0.00029 -0.00029 -1.55832 D26 1.16934 0.00000 0.00000 -0.00022 -0.00022 1.16912 D27 2.96125 0.00000 0.00000 -0.00020 -0.00020 2.96105 D28 2.72549 0.00000 0.00000 -0.00028 -0.00028 2.72520 D29 -0.83034 0.00000 0.00000 -0.00021 -0.00021 -0.83055 D30 0.96157 0.00000 0.00000 -0.00018 -0.00018 0.96139 D31 1.57364 0.00000 0.00000 0.00021 0.00021 1.57385 D32 -0.61986 0.00000 0.00000 0.00022 0.00022 -0.61965 D33 -2.64963 0.00000 0.00000 0.00021 0.00021 -2.64942 D34 -0.58096 0.00000 0.00000 0.00005 0.00005 -0.58091 D35 2.81017 0.00000 0.00000 0.00008 0.00008 2.81025 D36 2.98724 0.00000 0.00000 -0.00002 -0.00002 2.98722 D37 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D38 1.15234 0.00000 0.00000 -0.00001 -0.00001 1.15233 D39 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73969 D40 1.12712 0.00000 0.00000 -0.00016 -0.00016 1.12695 D41 -1.11968 0.00000 0.00000 -0.00018 -0.00018 -1.11987 D42 3.12509 0.00000 0.00000 -0.00022 -0.00022 3.12487 D43 -0.99645 0.00000 0.00000 -0.00019 -0.00019 -0.99663 D44 3.03994 0.00000 0.00000 -0.00021 -0.00021 3.03973 D45 1.00153 0.00000 0.00000 -0.00025 -0.00025 1.00128 D46 -3.11060 0.00000 0.00000 -0.00018 -0.00018 -3.11077 D47 0.92579 0.00000 0.00000 -0.00020 -0.00020 0.92559 D48 -1.11262 0.00000 0.00000 -0.00024 -0.00024 -1.11286 D49 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D50 -2.89301 0.00000 0.00000 0.00008 0.00008 -2.89293 D51 2.89297 0.00000 0.00000 0.00004 0.00004 2.89301 D52 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D53 0.58096 0.00000 0.00000 0.00003 0.00003 0.58099 D54 -2.98723 0.00000 0.00000 -0.00004 -0.00004 -2.98727 D55 -1.15233 0.00000 0.00000 -0.00007 -0.00007 -1.15240 D56 -2.81019 0.00000 0.00000 0.00002 0.00002 -2.81017 D57 -0.09520 0.00000 0.00000 -0.00004 -0.00004 -0.09524 D58 1.73971 0.00000 0.00000 -0.00007 -0.00007 1.73964 D59 -1.12701 0.00000 0.00000 -0.00013 -0.00013 -1.12714 D60 1.11979 0.00000 0.00000 -0.00011 -0.00011 1.11968 D61 -3.12500 0.00000 0.00000 -0.00005 -0.00005 -3.12505 D62 0.99656 0.00000 0.00000 -0.00015 -0.00015 0.99641 D63 -3.03982 0.00000 0.00000 -0.00013 -0.00013 -3.03995 D64 -1.00142 0.00000 0.00000 -0.00007 -0.00007 -1.00149 D65 3.11071 0.00000 0.00000 -0.00016 -0.00016 3.11055 D66 -0.92567 0.00000 0.00000 -0.00014 -0.00014 -0.92581 D67 1.11273 0.00000 0.00000 -0.00008 -0.00008 1.11265 D68 0.34160 0.00000 0.00000 -0.00038 -0.00038 0.34122 D69 -0.34139 0.00000 0.00000 -0.00035 -0.00035 -0.34175 D70 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D71 1.77277 0.00000 0.00000 0.00018 0.00018 1.77295 D72 -1.91802 0.00000 0.00000 0.00025 0.00025 -1.91777 D73 -1.77288 0.00000 0.00000 0.00006 0.00006 -1.77282 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 2.59235 0.00000 0.00000 0.00012 0.00012 2.59246 D76 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 D77 -2.59241 0.00000 0.00000 -0.00002 -0.00002 -2.59242 D78 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D79 -0.64763 0.00000 0.00000 0.00020 0.00020 -0.64744 D80 1.28033 0.00000 0.00000 0.00028 0.00028 1.28062 D81 -2.44544 0.00000 0.00000 0.00034 0.00034 -2.44510 D82 2.16049 0.00000 0.00000 0.00057 0.00057 2.16107 D83 0.18697 0.00000 0.00000 0.00065 0.00065 0.18762 D84 -2.47191 0.00000 0.00000 0.00061 0.00061 -2.47129 D85 0.64752 0.00000 0.00000 0.00016 0.00016 0.64769 D86 -1.28044 0.00000 0.00000 0.00018 0.00018 -1.28027 D87 2.44529 0.00000 0.00000 0.00013 0.00013 2.44541 D88 -2.16044 0.00000 0.00000 -0.00071 -0.00071 -2.16115 D89 -0.18695 0.00000 0.00000 -0.00075 -0.00075 -0.18770 D90 2.47196 0.00000 0.00000 -0.00069 -0.00069 2.47127 D91 2.37572 0.00000 0.00000 0.00111 0.00111 2.37683 D92 -1.78360 0.00000 0.00000 0.00124 0.00124 -1.78237 D93 0.30110 0.00000 0.00000 0.00115 0.00115 0.30225 D94 -2.37571 0.00000 0.00000 -0.00111 -0.00111 -2.37683 D95 1.78359 0.00000 0.00000 -0.00118 -0.00118 1.78240 D96 -0.30111 0.00000 0.00000 -0.00112 -0.00111 -0.30223 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-5.155131D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077494 0.791788 -0.708419 2 6 0 -2.081220 -0.765745 -0.727899 3 6 0 -1.116926 -1.368178 0.272756 4 6 0 -0.842680 -0.722923 1.464598 5 6 0 -0.839133 0.688400 1.482113 6 6 0 -1.110115 1.364391 0.306672 7 1 0 -1.862680 1.196720 -1.706513 8 1 0 -3.090690 -1.127404 -0.488383 9 1 0 -0.980109 -2.446806 0.212730 10 1 0 -0.412491 -1.273999 2.297056 11 1 0 -0.406202 1.216478 2.327950 12 1 0 -0.967921 2.443482 0.273419 13 1 0 -3.085161 1.152162 -0.459558 14 1 0 -1.867988 -1.146620 -1.735756 15 6 0 0.763147 0.699427 -0.852315 16 6 0 0.759815 -0.683873 -0.869387 17 6 0 2.577719 -0.010486 0.261696 18 1 0 0.470915 1.364583 -1.653319 19 1 0 0.464440 -1.327677 -1.686519 20 1 0 2.831798 -0.024191 1.325242 21 1 0 3.493178 -0.005088 -0.356279 22 8 0 1.788563 -1.148776 -0.053514 23 8 0 1.794097 1.139119 -0.025325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557659 0.000000 3 C 2.559462 1.514628 0.000000 4 C 2.922518 2.518503 1.382769 0.000000 5 C 2.518463 2.922580 2.401921 1.411435 0.000000 6 C 1.514631 2.559465 2.732788 2.401914 1.382772 7 H 1.098320 2.203795 3.324508 3.844654 3.387237 8 H 2.181348 1.098724 2.129096 3.005210 3.499930 9 H 3.541365 2.218828 1.088927 2.134908 3.385369 10 H 4.009064 3.491896 2.145435 1.087077 2.167294 11 H 3.491864 4.009128 3.377780 2.167294 1.087077 12 H 2.218840 3.541357 3.814571 3.385367 2.134910 13 H 1.098724 2.181346 3.280601 3.499577 3.004963 14 H 2.203801 1.098321 2.155760 3.387187 3.844544 15 C 2.845782 3.201973 3.012548 3.157506 2.831426 16 C 3.202157 2.845734 2.301069 2.831431 3.157423 17 C 4.822423 4.822388 3.936223 3.695087 3.694960 18 H 2.777646 3.450810 3.701214 3.975502 3.464734 19 H 3.451121 2.777608 2.518158 3.464654 3.975437 20 H 5.376127 5.376155 4.301912 3.742918 3.742743 21 H 5.638386 5.638317 4.848377 4.757158 4.757050 22 O 4.375053 3.946737 2.931972 3.067484 3.555018 23 O 3.946704 4.374951 3.853498 3.555230 3.067477 6 7 8 9 10 6 C 0.000000 7 H 2.155778 0.000000 8 H 3.280828 2.897136 0.000000 9 H 3.814572 4.211617 2.585911 0.000000 10 H 3.377782 4.923014 3.866900 2.458065 0.000000 11 H 2.145445 4.289359 4.542245 4.268861 2.490677 12 H 1.088927 2.505023 4.223472 4.890680 4.268873 13 H 2.129074 1.746809 2.279755 4.223244 4.541844 14 H 3.324314 2.343529 1.746799 2.505077 4.289321 15 C 2.300986 2.805695 4.280399 3.751272 3.898086 16 C 3.012497 3.333901 3.894647 2.703007 3.427669 17 C 3.936042 5.004831 5.825889 4.312330 3.831516 18 H 2.518177 2.340229 4.500234 4.484897 4.831975 19 H 3.701252 3.433434 3.756939 2.635587 4.079309 20 H 4.301665 5.720165 6.291437 4.651600 3.609966 21 H 4.848225 5.652671 6.680147 5.127968 4.889231 22 O 3.853320 4.643849 4.898641 3.069416 3.222654 23 O 2.931793 4.025137 5.404877 4.540016 4.010689 11 12 13 14 15 11 H 0.000000 12 H 2.458081 0.000000 13 H 3.866673 2.586014 0.000000 14 H 4.922881 4.211382 2.897342 0.000000 15 C 3.427652 2.702888 3.894702 3.333351 0.000000 16 C 3.897934 3.751190 4.280517 2.805366 1.383409 17 C 3.831269 4.312036 5.825819 5.004490 2.244474 18 H 4.079432 2.635638 3.757108 3.432697 1.081407 19 H 4.831842 4.484937 4.500523 2.339963 2.212300 20 H 3.609615 4.651194 6.291242 5.719925 3.089449 21 H 4.889015 5.127711 6.680153 5.652270 2.862772 22 O 4.010335 4.539758 5.404848 4.024961 2.259516 23 O 3.222607 3.069096 4.898560 4.643387 1.392874 16 17 18 19 20 16 C 0.000000 17 C 2.244453 0.000000 18 H 2.212281 3.161758 0.000000 19 H 1.081404 3.161721 2.692473 0.000000 20 H 3.089448 1.093561 4.046516 4.046501 0.000000 21 H 2.862744 1.104531 3.562637 3.562588 1.807015 22 O 1.392877 1.420503 3.257691 2.109980 2.062522 23 O 2.259531 1.420576 2.109978 3.257704 2.062558 21 22 23 21 H 0.000000 22 O 2.074946 0.000000 23 O 2.074998 2.288076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.082771 0.778953 -0.707263 2 6 0 -2.082729 -0.778706 -0.707534 3 6 0 -1.102961 -1.366415 0.286826 4 6 0 -0.813733 -0.705848 1.466678 5 6 0 -0.813602 0.705587 1.466785 6 6 0 -1.102765 1.366373 0.287037 7 1 0 -1.883002 1.172064 -1.713177 8 1 0 -3.087805 -1.139828 -0.449450 9 1 0 -0.964199 -2.445368 0.238156 10 1 0 -0.370504 -1.245573 2.299733 11 1 0 -0.370244 1.245104 2.299906 12 1 0 -0.963851 2.445312 0.238525 13 1 0 -3.087787 1.139927 -0.448740 14 1 0 -1.882639 -1.171465 -1.713523 15 6 0 0.755807 0.691704 -0.889852 16 6 0 0.755826 -0.691705 -0.889863 17 6 0 2.587632 -0.000018 0.207236 18 1 0 0.450666 1.346222 -1.694796 19 1 0 0.450712 -1.346251 -1.694792 20 1 0 2.856609 0.000009 1.267202 21 1 0 3.494333 -0.000025 -0.423541 22 8 0 1.797097 -1.144017 -0.082848 23 8 0 1.797088 1.144058 -0.082877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534762 0.9990618 0.9274268 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473447570 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000001 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586526 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000000499 0.000000753 -0.000001135 2 6 0.000000090 -0.000000301 -0.000001183 3 6 0.000000905 0.000000182 -0.000000708 4 6 -0.000000884 0.000000749 -0.000000281 5 6 -0.000000620 -0.000000246 -0.000000843 6 6 -0.000001268 -0.000000347 -0.000000659 7 1 0.000001909 0.000000075 -0.000000448 8 1 0.000000266 0.000000111 -0.000001240 9 1 0.000000199 -0.000000093 -0.000000002 10 1 -0.000001461 -0.000000050 -0.000000084 11 1 -0.000001557 -0.000000015 -0.000000086 12 1 0.000000034 -0.000000116 -0.000000319 13 1 0.000000128 0.000000049 -0.000002061 14 1 0.000001176 -0.000000427 -0.000001190 15 6 -0.000001224 -0.000002178 0.000003644 16 6 0.000002476 0.000002570 0.000002818 17 6 -0.000020042 0.000025153 -0.000007954 18 1 -0.000000827 0.000000188 0.000001414 19 1 -0.000000194 0.000000213 0.000000198 20 1 -0.000003631 -0.000000378 0.000001605 21 1 0.000001247 0.000001941 0.000005122 22 8 -0.000000204 -0.000000433 -0.000000292 23 8 0.000022984 -0.000027397 0.000003682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027397 RMS 0.000006029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031048 RMS 0.000002559 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02829 0.00028 0.00203 0.00262 0.00313 Eigenvalues --- 0.00500 0.00834 0.01260 0.01401 0.01445 Eigenvalues --- 0.01610 0.01633 0.01978 0.01991 0.02546 Eigenvalues --- 0.02761 0.03091 0.03240 0.03498 0.03627 Eigenvalues --- 0.03888 0.03936 0.04390 0.04844 0.05039 Eigenvalues --- 0.05645 0.05953 0.06967 0.07140 0.08339 Eigenvalues --- 0.08932 0.09448 0.09971 0.11069 0.11546 Eigenvalues --- 0.11828 0.12100 0.12970 0.14625 0.16887 Eigenvalues --- 0.21933 0.22673 0.24136 0.24748 0.28442 Eigenvalues --- 0.29545 0.29718 0.31611 0.32494 0.32585 Eigenvalues --- 0.32720 0.32985 0.34237 0.35270 0.35368 Eigenvalues --- 0.35384 0.35541 0.35730 0.35879 0.40792 Eigenvalues --- 0.41955 0.42541 0.43781 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 D90 1 0.55118 0.54533 -0.15926 0.15465 0.14053 D84 D34 D53 D22 D10 1 -0.13567 0.12563 -0.12340 -0.11869 0.11774 RFO step: Lambda0=2.112341552D-12 Lambda=-1.71888696D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023172 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R11 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34823 0.00000 0.00000 0.00009 0.00009 4.34833 R17 4.42239 0.00000 0.00000 -0.00042 -0.00042 4.42198 R18 4.42189 0.00000 0.00000 0.00011 0.00011 4.42200 R19 2.61426 -0.00001 0.00000 -0.00002 -0.00002 2.61425 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 0.00000 0.00000 -0.00003 -0.00003 2.63212 R24 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R26 2.68436 0.00000 0.00000 0.00003 0.00003 2.68440 R27 2.68450 -0.00003 0.00000 -0.00010 -0.00010 2.68440 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A3 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A4 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A5 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A6 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A7 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A8 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A10 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A11 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A12 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A13 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A14 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A15 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 1.69843 0.00000 0.00000 0.00006 0.00006 1.69849 A18 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A19 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A20 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 1.64401 0.00000 0.00000 -0.00007 -0.00007 1.64393 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77299 0.00000 0.00000 0.00014 0.00014 1.77313 A32 1.77322 0.00000 0.00000 -0.00011 -0.00011 1.77311 A33 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A34 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A35 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A36 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A37 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A39 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A42 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A43 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A44 2.03267 0.00000 0.00000 -0.00004 -0.00004 2.03264 A45 1.93010 0.00000 0.00000 -0.00006 -0.00006 1.93005 A46 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A50 1.87255 0.00000 0.00000 0.00006 0.00006 1.87260 A51 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81540 A52 1.81532 0.00000 0.00000 0.00009 0.00009 1.81541 A53 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A54 1.84709 0.00000 0.00000 0.00012 0.00012 1.84721 D1 0.00027 0.00000 0.00000 -0.00029 -0.00029 -0.00002 D2 2.09761 0.00000 0.00000 -0.00030 -0.00030 2.09730 D3 -2.16704 0.00000 0.00000 -0.00030 -0.00030 -2.16733 D4 2.16761 0.00000 0.00000 -0.00030 -0.00030 2.16730 D5 -2.01824 0.00000 0.00000 -0.00032 -0.00032 -2.01857 D6 0.00030 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D7 -2.09702 0.00000 0.00000 -0.00031 -0.00031 -2.09733 D8 0.00031 0.00000 0.00000 -0.00033 -0.00033 -0.00002 D9 2.01885 0.00000 0.00000 -0.00032 -0.00032 2.01853 D10 -0.55067 0.00000 0.00000 0.00021 0.00021 -0.55046 D11 3.00520 0.00000 0.00000 0.00015 0.00015 3.00535 D12 1.21326 0.00000 0.00000 0.00017 0.00017 1.21343 D13 -2.72563 0.00000 0.00000 0.00021 0.00021 -2.72541 D14 0.83024 0.00000 0.00000 0.00016 0.00016 0.83040 D15 -0.96169 0.00000 0.00000 0.00017 0.00017 -0.96152 D16 1.55788 0.00000 0.00000 0.00022 0.00022 1.55810 D17 -1.16944 0.00000 0.00000 0.00016 0.00016 -1.16927 D18 -2.96137 0.00000 0.00000 0.00018 0.00018 -2.96119 D19 -1.57358 0.00000 0.00000 -0.00013 -0.00013 -1.57372 D20 0.61993 0.00000 0.00000 -0.00015 -0.00015 0.61979 D21 2.64969 0.00000 0.00000 -0.00013 -0.00013 2.64955 D22 0.55026 0.00000 0.00000 0.00023 0.00023 0.55049 D23 -3.00549 0.00000 0.00000 0.00016 0.00016 -3.00533 D24 -1.21356 0.00000 0.00000 0.00015 0.00015 -1.21341 D25 -1.55832 0.00000 0.00000 0.00024 0.00024 -1.55808 D26 1.16912 0.00000 0.00000 0.00017 0.00017 1.16929 D27 2.96105 0.00000 0.00000 0.00016 0.00016 2.96121 D28 2.72520 0.00000 0.00000 0.00023 0.00023 2.72544 D29 -0.83055 0.00000 0.00000 0.00017 0.00017 -0.83038 D30 0.96139 0.00000 0.00000 0.00015 0.00015 0.96154 D31 1.57385 0.00000 0.00000 -0.00015 -0.00015 1.57370 D32 -0.61965 0.00000 0.00000 -0.00016 -0.00016 -0.61981 D33 -2.64942 0.00000 0.00000 -0.00015 -0.00015 -2.64957 D34 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D35 2.81025 0.00000 0.00000 -0.00007 -0.00007 2.81018 D36 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D37 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D38 1.15233 0.00000 0.00000 0.00002 0.00002 1.15235 D39 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D40 1.12695 0.00000 0.00000 0.00011 0.00011 1.12707 D41 -1.11987 0.00000 0.00000 0.00012 0.00012 -1.11974 D42 3.12487 0.00000 0.00000 0.00015 0.00015 3.12502 D43 -0.99663 0.00000 0.00000 0.00013 0.00013 -0.99650 D44 3.03973 0.00000 0.00000 0.00014 0.00014 3.03987 D45 1.00128 0.00000 0.00000 0.00017 0.00017 1.00145 D46 -3.11077 0.00000 0.00000 0.00012 0.00012 -3.11065 D47 0.92559 0.00000 0.00000 0.00014 0.00014 0.92573 D48 -1.11286 0.00000 0.00000 0.00017 0.00017 -1.11269 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89299 D51 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D52 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D53 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D54 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D55 -1.15240 0.00000 0.00000 0.00005 0.00005 -1.15234 D56 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81019 D57 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D58 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D59 -1.12714 0.00000 0.00000 0.00009 0.00009 -1.12705 D60 1.11968 0.00000 0.00000 0.00008 0.00008 1.11975 D61 -3.12505 0.00000 0.00000 0.00004 0.00004 -3.12501 D62 0.99641 0.00000 0.00000 0.00011 0.00011 0.99652 D63 -3.03995 0.00000 0.00000 0.00009 0.00009 -3.03986 D64 -1.00149 0.00000 0.00000 0.00005 0.00005 -1.00144 D65 3.11055 0.00000 0.00000 0.00011 0.00011 3.11066 D66 -0.92581 0.00000 0.00000 0.00010 0.00010 -0.92571 D67 1.11265 0.00000 0.00000 0.00006 0.00006 1.11270 D68 0.34122 0.00000 0.00000 0.00028 0.00028 0.34151 D69 -0.34175 0.00000 0.00000 0.00027 0.00027 -0.34148 D70 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D71 1.77295 0.00000 0.00000 -0.00011 -0.00011 1.77285 D72 -1.91777 0.00000 0.00000 -0.00018 -0.00018 -1.91795 D73 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.59246 0.00000 0.00000 -0.00007 -0.00007 2.59239 D76 1.91794 0.00000 0.00000 0.00000 0.00000 1.91793 D77 -2.59242 0.00000 0.00000 0.00003 0.00003 -2.59240 D78 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D79 -0.64744 0.00000 0.00000 -0.00014 -0.00014 -0.64758 D80 1.28062 0.00000 0.00000 -0.00022 -0.00022 1.28040 D81 -2.44510 0.00000 0.00000 -0.00024 -0.00024 -2.44534 D82 2.16107 0.00000 0.00000 -0.00041 -0.00041 2.16065 D83 0.18762 0.00000 0.00000 -0.00046 -0.00046 0.18717 D84 -2.47129 0.00000 0.00000 -0.00045 -0.00045 -2.47174 D85 0.64769 0.00000 0.00000 -0.00012 -0.00012 0.64756 D86 -1.28027 0.00000 0.00000 -0.00015 -0.00015 -1.28042 D87 2.44541 0.00000 0.00000 -0.00009 -0.00009 2.44532 D88 -2.16115 0.00000 0.00000 0.00050 0.00050 -2.16065 D89 -0.18770 0.00000 0.00000 0.00054 0.00054 -0.18716 D90 2.47127 0.00000 0.00000 0.00048 0.00048 2.47175 D91 2.37683 0.00000 0.00000 -0.00080 -0.00080 2.37603 D92 -1.78237 0.00000 0.00000 -0.00089 -0.00089 -1.78326 D93 0.30225 0.00000 0.00000 -0.00082 -0.00082 0.30143 D94 -2.37683 0.00000 0.00000 0.00079 0.00079 -2.37603 D95 1.78240 0.00000 0.00000 0.00085 0.00085 1.78325 D96 -0.30223 0.00000 0.00000 0.00079 0.00079 -0.30143 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.593384D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,15) 2.301 -DE/DX = 0.0 ! ! R17 R(7,18) 2.3402 -DE/DX = 0.0 ! ! R18 R(14,19) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R25 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.9625 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1841 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1656 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.057 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8255 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.1843 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.9629 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.0588 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.1643 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.3233 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6708 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.948 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1891 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.0007 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.313 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.482 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5416 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1305 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7618 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5409 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7619 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1313 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6673 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.9489 -DE/DX = 0.0 ! ! A27 A(1,6,15) 94.1946 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0007 -DE/DX = 0.0 ! ! A29 A(5,6,15) 97.3164 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.4793 -DE/DX = 0.0 ! ! A31 A(1,7,18) 101.5848 -DE/DX = 0.0 ! ! A32 A(2,14,19) 101.5979 -DE/DX = 0.0 ! ! A33 A(6,15,16) 107.051 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.5865 -DE/DX = 0.0 ! ! A35 A(6,15,23) 102.2566 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2464 -DE/DX = 0.0 ! ! A37 A(16,15,23) 108.9509 -DE/DX = 0.0 ! ! A38 A(18,15,23) 116.4636 -DE/DX = 0.0 ! ! A39 A(3,16,15) 107.0497 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5811 -DE/DX = 0.0 ! ! A41 A(3,16,22) 102.2621 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2487 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9497 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4637 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5868 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.563 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.5608 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8891 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.289 -DE/DX = 0.0 ! ! A51 A(7,18,15) 104.0155 -DE/DX = 0.0 ! ! A52 A(14,19,16) 104.0102 -DE/DX = 0.0 ! ! A53 A(16,22,17) 105.8328 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8303 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0155 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.184 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -124.162 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.1946 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6369 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0171 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.1507 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0178 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6718 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -31.5512 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 172.1851 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 69.5149 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -156.167 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 47.5693 -DE/DX = 0.0 ! ! D15 D(7,1,6,15) -55.1008 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 89.26 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -67.0037 -DE/DX = 0.0 ! ! D18 D(13,1,6,15) -169.6738 -DE/DX = 0.0 ! ! D19 D(2,1,7,18) -90.1597 -DE/DX = 0.0 ! ! D20 D(6,1,7,18) 35.5196 -DE/DX = 0.0 ! ! D21 D(13,1,7,18) 151.8158 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 31.5275 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) -172.202 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) -69.5318 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -89.2851 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 66.9854 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) 169.6556 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 156.1427 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -47.5868 -DE/DX = 0.0 ! ! D30 D(14,2,3,16) 55.0833 -DE/DX = 0.0 ! ! D31 D(1,2,14,19) 90.1751 -DE/DX = 0.0 ! ! D32 D(3,2,14,19) -35.5033 -DE/DX = 0.0 ! ! D33 D(8,2,14,19) -151.8005 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.2839 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 161.0153 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 171.1553 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 5.4546 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) 66.0237 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) -99.677 -DE/DX = 0.0 ! ! D40 D(2,3,16,15) 64.5697 -DE/DX = 0.0 ! ! D41 D(2,3,16,19) -64.1637 -DE/DX = 0.0 ! ! D42 D(2,3,16,22) 179.0419 -DE/DX = 0.0 ! ! D43 D(4,3,16,15) -57.1029 -DE/DX = 0.0 ! ! D44 D(4,3,16,19) 174.1637 -DE/DX = 0.0 ! ! D45 D(4,3,16,22) 57.3693 -DE/DX = 0.0 ! ! D46 D(9,3,16,15) -178.2341 -DE/DX = 0.0 ! ! D47 D(9,3,16,19) 53.0324 -DE/DX = 0.0 ! ! D48 D(9,3,16,22) -63.762 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -165.7528 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 165.7574 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.002 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.288 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -171.158 -DE/DX = 0.0 ! ! D55 D(4,5,6,15) -66.0275 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -161.0107 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) -5.4567 -DE/DX = 0.0 ! ! D58 D(11,5,6,15) 99.6739 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) -64.5805 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) 64.1528 -DE/DX = 0.0 ! ! D61 D(1,6,15,23) -179.0521 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) 57.0901 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) -174.1766 -DE/DX = 0.0 ! ! D64 D(5,6,15,23) -57.3814 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.2216 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) -53.045 -DE/DX = 0.0 ! ! D67 D(12,6,15,23) 63.7501 -DE/DX = 0.0 ! ! D68 D(1,7,18,15) 19.5507 -DE/DX = 0.0 ! ! D69 D(2,14,19,16) -19.5806 -DE/DX = 0.0 ! ! D70 D(6,15,16,3) 0.0074 -DE/DX = 0.0 ! ! D71 D(6,15,16,19) 101.5827 -DE/DX = 0.0 ! ! D72 D(6,15,16,22) -109.8801 -DE/DX = 0.0 ! ! D73 D(18,15,16,3) -101.5753 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D75 D(18,15,16,22) 148.5373 -DE/DX = 0.0 ! ! D76 D(23,15,16,3) 109.8897 -DE/DX = 0.0 ! ! D77 D(23,15,16,19) -148.535 -DE/DX = 0.0 ! ! D78 D(23,15,16,22) 0.0022 -DE/DX = 0.0 ! ! D79 D(6,15,18,7) -37.0953 -DE/DX = 0.0 ! ! D80 D(16,15,18,7) 73.3739 -DE/DX = 0.0 ! ! D81 D(23,15,18,7) -140.0939 -DE/DX = 0.0 ! ! D82 D(6,15,23,17) 123.82 -DE/DX = 0.0 ! ! D83 D(16,15,23,17) 10.7501 -DE/DX = 0.0 ! ! D84 D(18,15,23,17) -141.5947 -DE/DX = 0.0 ! ! D85 D(3,16,19,14) 37.1099 -DE/DX = 0.0 ! ! D86 D(15,16,19,14) -73.3538 -DE/DX = 0.0 ! ! D87 D(22,16,19,14) 140.1119 -DE/DX = 0.0 ! ! D88 D(3,16,22,17) -123.8248 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -10.7543 -DE/DX = 0.0 ! ! D90 D(19,16,22,17) 141.5933 -DE/DX = 0.0 ! ! D91 D(20,17,22,16) 136.1822 -DE/DX = 0.0 ! ! D92 D(21,17,22,16) -102.1221 -DE/DX = 0.0 ! ! D93 D(23,17,22,16) 17.3179 -DE/DX = 0.0 ! ! D94 D(20,17,23,15) -136.1821 -DE/DX = 0.0 ! ! D95 D(21,17,23,15) 102.1243 -DE/DX = 0.0 ! ! D96 D(22,17,23,15) -17.3163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077494 0.791788 -0.708419 2 6 0 -2.081220 -0.765745 -0.727899 3 6 0 -1.116926 -1.368178 0.272756 4 6 0 -0.842680 -0.722923 1.464598 5 6 0 -0.839133 0.688400 1.482113 6 6 0 -1.110115 1.364391 0.306672 7 1 0 -1.862680 1.196720 -1.706513 8 1 0 -3.090690 -1.127404 -0.488383 9 1 0 -0.980109 -2.446806 0.212730 10 1 0 -0.412491 -1.273999 2.297056 11 1 0 -0.406202 1.216478 2.327950 12 1 0 -0.967921 2.443482 0.273419 13 1 0 -3.085161 1.152162 -0.459558 14 1 0 -1.867988 -1.146620 -1.735756 15 6 0 0.763147 0.699427 -0.852315 16 6 0 0.759815 -0.683873 -0.869387 17 6 0 2.577719 -0.010486 0.261696 18 1 0 0.470915 1.364583 -1.653319 19 1 0 0.464440 -1.327677 -1.686519 20 1 0 2.831798 -0.024191 1.325242 21 1 0 3.493178 -0.005088 -0.356279 22 8 0 1.788563 -1.148776 -0.053514 23 8 0 1.794097 1.139119 -0.025325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557659 0.000000 3 C 2.559462 1.514628 0.000000 4 C 2.922518 2.518503 1.382769 0.000000 5 C 2.518463 2.922580 2.401921 1.411435 0.000000 6 C 1.514631 2.559465 2.732788 2.401914 1.382772 7 H 1.098320 2.203795 3.324508 3.844654 3.387237 8 H 2.181348 1.098724 2.129096 3.005210 3.499930 9 H 3.541365 2.218828 1.088927 2.134908 3.385369 10 H 4.009064 3.491896 2.145435 1.087077 2.167294 11 H 3.491864 4.009128 3.377780 2.167294 1.087077 12 H 2.218840 3.541357 3.814571 3.385367 2.134910 13 H 1.098724 2.181346 3.280601 3.499577 3.004963 14 H 2.203801 1.098321 2.155760 3.387187 3.844544 15 C 2.845782 3.201973 3.012548 3.157506 2.831426 16 C 3.202157 2.845734 2.301069 2.831431 3.157423 17 C 4.822423 4.822388 3.936223 3.695087 3.694960 18 H 2.777646 3.450810 3.701214 3.975502 3.464734 19 H 3.451121 2.777608 2.518158 3.464654 3.975437 20 H 5.376127 5.376155 4.301912 3.742918 3.742743 21 H 5.638386 5.638317 4.848377 4.757158 4.757050 22 O 4.375053 3.946737 2.931972 3.067484 3.555018 23 O 3.946704 4.374951 3.853498 3.555230 3.067477 6 7 8 9 10 6 C 0.000000 7 H 2.155778 0.000000 8 H 3.280828 2.897136 0.000000 9 H 3.814572 4.211617 2.585911 0.000000 10 H 3.377782 4.923014 3.866900 2.458065 0.000000 11 H 2.145445 4.289359 4.542245 4.268861 2.490677 12 H 1.088927 2.505023 4.223472 4.890680 4.268873 13 H 2.129074 1.746809 2.279755 4.223244 4.541844 14 H 3.324314 2.343529 1.746799 2.505077 4.289321 15 C 2.300986 2.805695 4.280399 3.751272 3.898086 16 C 3.012497 3.333901 3.894647 2.703007 3.427669 17 C 3.936042 5.004831 5.825889 4.312330 3.831516 18 H 2.518177 2.340229 4.500234 4.484897 4.831975 19 H 3.701252 3.433434 3.756939 2.635587 4.079309 20 H 4.301665 5.720165 6.291437 4.651600 3.609966 21 H 4.848225 5.652671 6.680147 5.127968 4.889231 22 O 3.853320 4.643849 4.898641 3.069416 3.222654 23 O 2.931793 4.025137 5.404877 4.540016 4.010689 11 12 13 14 15 11 H 0.000000 12 H 2.458081 0.000000 13 H 3.866673 2.586014 0.000000 14 H 4.922881 4.211382 2.897342 0.000000 15 C 3.427652 2.702888 3.894702 3.333351 0.000000 16 C 3.897934 3.751190 4.280517 2.805366 1.383409 17 C 3.831269 4.312036 5.825819 5.004490 2.244474 18 H 4.079432 2.635638 3.757108 3.432697 1.081407 19 H 4.831842 4.484937 4.500523 2.339963 2.212300 20 H 3.609615 4.651194 6.291242 5.719925 3.089449 21 H 4.889015 5.127711 6.680153 5.652270 2.862772 22 O 4.010335 4.539758 5.404848 4.024961 2.259516 23 O 3.222607 3.069096 4.898560 4.643387 1.392874 16 17 18 19 20 16 C 0.000000 17 C 2.244453 0.000000 18 H 2.212281 3.161758 0.000000 19 H 1.081404 3.161721 2.692473 0.000000 20 H 3.089448 1.093561 4.046516 4.046501 0.000000 21 H 2.862744 1.104531 3.562637 3.562588 1.807015 22 O 1.392877 1.420503 3.257691 2.109980 2.062522 23 O 2.259531 1.420576 2.109978 3.257704 2.062558 21 22 23 21 H 0.000000 22 O 2.074946 0.000000 23 O 2.074998 2.288076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.082771 0.778953 -0.707263 2 6 0 -2.082729 -0.778706 -0.707534 3 6 0 -1.102961 -1.366415 0.286826 4 6 0 -0.813733 -0.705848 1.466678 5 6 0 -0.813602 0.705587 1.466785 6 6 0 -1.102765 1.366373 0.287037 7 1 0 -1.883002 1.172064 -1.713177 8 1 0 -3.087805 -1.139828 -0.449450 9 1 0 -0.964199 -2.445368 0.238156 10 1 0 -0.370504 -1.245573 2.299733 11 1 0 -0.370244 1.245104 2.299906 12 1 0 -0.963851 2.445312 0.238525 13 1 0 -3.087787 1.139927 -0.448740 14 1 0 -1.882639 -1.171465 -1.713523 15 6 0 0.755807 0.691704 -0.889852 16 6 0 0.755826 -0.691705 -0.889863 17 6 0 2.587632 -0.000018 0.207236 18 1 0 0.450666 1.346222 -1.694796 19 1 0 0.450712 -1.346251 -1.694792 20 1 0 2.856609 0.000009 1.267202 21 1 0 3.494333 -0.000025 -0.423541 22 8 0 1.797097 -1.144017 -0.082848 23 8 0 1.797088 1.144058 -0.082877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534762 0.9990618 0.9274268 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83568 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07618 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19960 1.20299 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32937 1.39989 1.41502 1.44138 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56398 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64407 1.67976 1.73246 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87085 1.89384 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96128 1.96314 1.98883 Alpha virt. eigenvalues -- 2.01323 2.01546 2.02322 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27833 2.27967 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45989 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55033 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69191 2.70153 2.75480 Alpha virt. eigenvalues -- 2.76747 2.80348 2.88870 2.89679 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01177 4.12436 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00048 -0.00083 0.00003 0.00021 -0.00052 7 3PX 0.00027 -0.00039 0.00022 0.00031 0.00031 8 3PY -0.00017 0.00002 -0.00017 0.00004 0.00019 9 3PZ 0.00005 -0.00016 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 11 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 13 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 17 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00096 0.00000 0.00003 0.00021 0.00052 22 3PX -0.00047 0.00004 0.00022 0.00031 -0.00031 23 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 24 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 26 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 28 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 29 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00002 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 0.00005 -0.00054 0.00143 -0.00418 37 3PX -0.00010 -0.00010 -0.00018 0.00077 -0.00116 38 3PY 0.00042 -0.00001 -0.00038 0.00028 -0.00133 39 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 47 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 48 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 51 3S -0.00088 0.00040 0.00056 0.00021 -0.00042 52 3PX -0.00010 0.00003 0.00004 0.00015 -0.00041 53 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 54 3PZ 0.00032 -0.00008 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 62 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 63 2PX -0.00002 0.00006 -0.00004 -0.00009 -0.00005 64 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 65 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 66 3S 0.00079 -0.00057 0.00056 0.00021 0.00042 67 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 68 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 69 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 70 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 71 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 72 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 73 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 74 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 75 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 76 6 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 77 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 78 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 79 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 81 3S -0.00048 0.00092 -0.00054 0.00143 0.00418 82 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00117 83 3PY 0.00022 -0.00036 0.00038 -0.00028 -0.00133 84 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 85 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 89 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 90 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 91 7 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 92 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 93 8 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 94 2S -0.00009 0.00003 0.00011 0.00031 -0.00036 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 98 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 99 11 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 100 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S 0.00008 -0.00007 0.00011 0.00031 0.00036 105 14 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S -0.00001 0.00000 -0.00012 0.70172 0.70269 108 2S -0.00001 0.00029 -0.00037 0.03458 0.03563 109 2PX -0.00011 0.00023 0.00006 0.00042 0.00032 110 2PY -0.00001 0.00015 0.00013 0.00028 -0.00007 111 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 112 3S 0.00075 -0.00195 0.00100 -0.00726 -0.01891 113 3PX 0.00074 -0.00086 0.00084 0.00005 0.00001 114 3PY 0.00016 -0.00066 -0.00051 -0.00055 0.00447 115 3PZ 0.00066 -0.00080 0.00071 -0.00060 -0.00249 116 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 117 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 118 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 119 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 120 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 121 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 122 16 C 1S 0.00001 0.00000 -0.00012 0.70234 -0.70206 123 2S 0.00026 0.00014 -0.00037 0.03462 -0.03560 124 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 125 2PY -0.00014 -0.00006 -0.00013 -0.00028 -0.00007 126 2PZ 0.00022 0.00003 0.00003 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-0.00874 0.00018 0.00000 147 4YY 0.00019 0.00033 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY 0.00016 -0.00009 0.00000 0.00000 -0.00004 150 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 151 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 152 18 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 153 2S 0.00009 0.00003 0.00031 0.00163 0.00089 154 19 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 155 2S -0.00002 0.00010 0.00031 0.00163 -0.00088 156 20 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 157 2S 0.00007 0.00012 0.00248 0.00023 0.00000 158 21 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.95913 0.25601 -0.00006 -0.00003 0.00013 161 2S 0.02486 0.00671 0.00005 0.00011 0.00031 162 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 163 2PY 0.00085 0.00020 0.00000 0.00004 0.00003 164 2PZ -0.00030 -0.00008 -0.00005 0.00003 -0.00003 165 3S 0.01278 0.00314 0.00094 -0.00008 -0.00324 166 3PX -0.00031 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138 2S 0.71162 139 2PX 0.67625 140 2PY 0.53364 141 2PZ 0.77487 142 3S 0.44899 143 3PX 0.18875 144 3PY 0.10124 145 3PZ 0.28851 146 4XX 0.00760 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01635 151 4YZ 0.01270 152 18 H 1S 0.52886 153 2S 0.31108 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.54104 157 2S 0.30636 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90459 163 2PY 0.96627 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00463 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90458 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01134 181 3PX 0.48630 182 3PY 0.56111 183 3PZ 0.60068 184 4XX 0.00298 185 4YY -0.00142 186 4ZZ -0.00757 187 4XY 0.00877 188 4XZ 0.00463 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075070 0.329148 -0.035092 -0.030114 -0.024795 0.371236 2 C 0.329148 5.075073 0.371248 -0.024795 -0.030119 -0.035088 3 C -0.035092 0.371248 4.996728 0.567569 -0.040450 -0.023076 4 C -0.030114 -0.024795 0.567569 4.863698 0.513842 -0.040453 5 C -0.024795 -0.030119 -0.040450 0.513842 4.863740 0.567551 6 C 0.371236 -0.035088 -0.023076 -0.040453 0.567551 4.996755 7 H 0.356915 -0.028746 0.001630 0.000899 0.003490 -0.037703 8 H -0.035153 0.368643 -0.034289 -0.005804 0.001826 0.002207 9 H 0.005215 -0.053192 0.361728 -0.038390 0.007059 0.000197 10 H -0.000116 0.005622 -0.049074 0.366953 -0.050069 0.005863 11 H 0.005622 -0.000116 0.005862 -0.050068 0.366954 -0.049074 12 H -0.053190 0.005215 0.000197 0.007059 -0.038391 0.361729 13 H 0.368644 -0.035154 0.002204 0.001828 -0.005809 -0.034293 14 H -0.028744 0.356907 -0.037711 0.003489 0.000899 0.001628 15 C -0.016334 -0.008675 -0.005098 -0.027135 -0.014282 0.108679 16 C -0.008676 -0.016327 0.108674 -0.014279 -0.027141 -0.005096 17 C 0.000003 0.000003 0.001062 0.002094 0.002095 0.001063 18 H -0.002064 0.000177 0.001567 0.001155 -0.000241 -0.025386 19 H 0.000178 -0.002068 -0.025385 -0.000242 0.001156 0.001566 20 H -0.000003 -0.000003 0.000222 -0.000026 -0.000026 0.000222 21 H 0.000003 0.000003 -0.000105 0.000173 0.000173 -0.000105 22 O 0.000172 0.000367 -0.020442 0.001624 0.002496 -0.000063 23 O 0.000367 0.000172 -0.000062 0.002494 0.001623 -0.020450 7 8 9 10 11 12 1 C 0.356915 -0.035153 0.005215 -0.000116 0.005622 -0.053190 2 C -0.028746 0.368643 -0.053192 0.005622 -0.000116 0.005215 3 C 0.001630 -0.034289 0.361728 -0.049074 0.005862 0.000197 4 C 0.000899 -0.005804 -0.038390 0.366953 -0.050068 0.007059 5 C 0.003490 0.001826 0.007059 -0.050069 0.366954 -0.038391 6 C -0.037703 0.002207 0.000197 0.005863 -0.049074 0.361729 7 H 0.625234 0.004710 -0.000165 0.000016 -0.000185 -0.001213 8 H 0.004710 0.601473 -0.000543 -0.000064 -0.000002 -0.000109 9 H -0.000165 -0.000543 0.610155 -0.007911 -0.000146 -0.000003 10 H 0.000016 -0.000064 -0.007911 0.612025 -0.007056 -0.000146 11 H -0.000185 -0.000002 -0.000146 -0.007056 0.612023 -0.007911 12 H -0.001213 -0.000109 -0.000003 -0.000146 -0.007911 0.610150 13 H -0.043448 -0.010680 -0.000109 -0.000002 -0.000064 -0.000541 14 H -0.011487 -0.043451 -0.001210 -0.000185 0.000016 -0.000165 15 C -0.005285 0.000388 0.000944 0.000247 0.000046 -0.008926 16 C 0.000463 0.002106 -0.008924 0.000046 0.000247 0.000944 17 C -0.000011 0.000000 -0.000074 0.000109 0.000109 -0.000074 18 H 0.007909 0.000014 -0.000045 0.000012 -0.000105 0.000006 19 H -0.000510 -0.000275 0.000007 -0.000105 0.000012 -0.000045 20 H -0.000001 0.000000 0.000003 0.000087 0.000087 0.000003 21 H 0.000001 0.000000 0.000000 0.000002 0.000002 0.000000 22 O -0.000004 -0.000024 0.000694 0.000455 -0.000013 -0.000014 23 O 0.000142 -0.000001 -0.000014 -0.000013 0.000456 0.000695 13 14 15 16 17 18 1 C 0.368644 -0.028744 -0.016334 -0.008676 0.000003 -0.002064 2 C -0.035154 0.356907 -0.008675 -0.016327 0.000003 0.000177 3 C 0.002204 -0.037711 -0.005098 0.108674 0.001062 0.001567 4 C 0.001828 0.003489 -0.027135 -0.014279 0.002094 0.001155 5 C -0.005809 0.000899 -0.014282 -0.027141 0.002095 -0.000241 6 C -0.034293 0.001628 0.108679 -0.005096 0.001063 -0.025386 7 H -0.043448 -0.011487 -0.005285 0.000463 -0.000011 0.007909 8 H -0.010680 -0.043451 0.000388 0.002106 0.000000 0.000014 9 H -0.000109 -0.001210 0.000944 -0.008924 -0.000074 -0.000045 10 H -0.000002 -0.000185 0.000247 0.000046 0.000109 0.000012 11 H -0.000064 0.000016 0.000046 0.000247 0.000109 -0.000105 12 H -0.000541 -0.000165 -0.008926 0.000944 -0.000074 0.000006 13 H 0.601472 0.004712 0.002106 0.000388 0.000000 -0.000275 14 H 0.004712 0.625253 0.000464 -0.005290 -0.000011 -0.000511 15 C 0.002106 0.000464 4.925891 0.511364 -0.062518 0.363409 16 C 0.000388 -0.005290 0.511364 4.925898 -0.062523 -0.045555 17 C 0.000000 -0.000011 -0.062518 -0.062523 4.653459 0.005511 18 H -0.000275 -0.000511 0.363409 -0.045555 0.005511 0.566973 19 H 0.000014 0.007914 -0.045555 0.363406 0.005511 -0.000241 20 H 0.000000 -0.000001 0.005088 0.005089 0.370049 -0.000316 21 H 0.000000 0.000001 0.005054 0.005053 0.344910 0.000723 22 O -0.000001 0.000142 -0.040902 0.232636 0.265678 0.002095 23 O -0.000024 -0.000004 0.232631 -0.040903 0.265654 -0.034868 19 20 21 22 23 1 C 0.000178 -0.000003 0.000003 0.000172 0.000367 2 C -0.002068 -0.000003 0.000003 0.000367 0.000172 3 C -0.025385 0.000222 -0.000105 -0.020442 -0.000062 4 C -0.000242 -0.000026 0.000173 0.001624 0.002494 5 C 0.001156 -0.000026 0.000173 0.002496 0.001623 6 C 0.001566 0.000222 -0.000105 -0.000063 -0.020450 7 H -0.000510 -0.000001 0.000001 -0.000004 0.000142 8 H -0.000275 0.000000 0.000000 -0.000024 -0.000001 9 H 0.000007 0.000003 0.000000 0.000694 -0.000014 10 H -0.000105 0.000087 0.000002 0.000455 -0.000013 11 H 0.000012 0.000087 0.000002 -0.000013 0.000456 12 H -0.000045 0.000003 0.000000 -0.000014 0.000695 13 H 0.000014 0.000000 0.000000 -0.000001 -0.000024 14 H 0.007914 -0.000001 0.000001 0.000142 -0.000004 15 C -0.045555 0.005088 0.005054 -0.040902 0.232631 16 C 0.363406 0.005089 0.005053 0.232636 -0.040903 17 C 0.005511 0.370049 0.344910 0.265678 0.265654 18 H -0.000241 -0.000316 0.000723 0.002095 -0.034868 19 H 0.566967 -0.000316 0.000723 -0.034867 0.002094 20 H -0.000316 0.602982 -0.067619 -0.034063 -0.034060 21 H 0.000723 -0.067619 0.685982 -0.050490 -0.050485 22 O -0.034867 -0.034063 -0.050490 8.198874 -0.046031 23 O 0.002094 -0.034060 -0.050485 -0.046031 8.198931 Mulliken charges: 1 1 C -0.278293 2 C -0.278294 3 C -0.147906 4 C -0.101571 5 C -0.101581 6 C -0.147910 7 H 0.127349 8 H 0.149025 9 H 0.124724 10 H 0.123304 11 H 0.123305 12 H 0.124729 13 H 0.149029 14 H 0.127344 15 C 0.078399 16 C 0.078397 17 C 0.207898 18 H 0.160058 19 H 0.160061 20 H 0.152598 21 H 0.126001 22 O -0.478320 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001915 2 C -0.001925 3 C -0.023182 4 C 0.021733 5 C 0.021724 6 C -0.023181 15 C 0.238457 16 C 0.238458 17 C 0.486497 22 O -0.478320 23 O -0.478345 Electronic spatial extent (au): = 1485.1605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= -0.0002 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5551 YY= -66.3029 ZZ= -62.1438 XY= -0.0003 XZ= 2.8226 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4455 YY= -2.3023 ZZ= 1.8568 XY= -0.0003 XZ= 2.8226 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7767 YYY= -0.0009 ZZZ= -0.9002 XYY= -4.0795 XXY= -0.0009 XXZ= 0.4491 XZZ= 11.0206 YZZ= -0.0003 YYZ= -2.8061 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8951 YYYY= -453.5175 ZZZZ= -374.8024 XXXY= -0.0021 XXXZ= 18.8643 YYYX= 0.0007 YYYZ= -0.0002 ZZZX= 10.3988 ZZZY= -0.0024 XXYY= -281.2230 XXZZ= -255.2216 YYZZ= -134.4981 XXYZ= 0.0020 YYXZ= 1.1849 ZZXY= -0.0002 N-N= 6.491473447570D+02 E-N=-2.463402631557D+03 KE= 4.958691971227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026256 2 O -19.168136 29.026366 3 O -10.286018 15.888300 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887767 8 O -10.184999 15.891238 9 O -10.184984 15.885182 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102101 2.290438 13 O -1.006392 2.783769 14 O -0.830583 1.393776 15 O -0.761084 1.732907 16 O -0.735993 1.473515 17 O -0.729959 1.511911 18 O -0.641462 1.871408 19 O -0.607832 1.694320 20 O -0.606731 1.507524 21 O -0.585296 1.405903 22 O -0.528800 1.344207 23 O -0.500673 1.235735 24 O -0.494693 0.988485 25 O -0.470841 1.372464 26 O -0.453085 1.129495 27 O -0.451442 1.558131 28 O -0.439891 1.455902 29 O -0.408473 1.373782 30 O -0.397519 1.222901 31 O -0.388479 1.334810 32 O -0.379517 1.738554 33 O -0.362692 1.578329 34 O -0.351214 2.028693 35 O -0.345819 1.372118 36 O -0.328466 2.079757 37 O -0.322517 1.475636 38 O -0.317247 1.376133 39 O -0.274641 1.485889 40 O -0.196484 1.364466 41 O -0.190536 1.731095 42 V -0.004621 1.485910 43 V 0.015424 1.609477 44 V 0.081005 0.915255 45 V 0.109308 1.687746 46 V 0.112678 1.183783 47 V 0.119663 0.934123 48 V 0.130575 1.027808 49 V 0.133831 1.168255 50 V 0.145681 1.769838 51 V 0.154503 1.476372 52 V 0.169649 1.340555 53 V 0.171639 1.166323 54 V 0.175198 1.480214 55 V 0.180006 1.673921 56 V 0.197232 1.280109 57 V 0.203001 1.210239 58 V 0.212516 2.247441 59 V 0.242897 1.377400 60 V 0.243184 1.426339 61 V 0.247891 1.298411 62 V 0.305767 1.659871 63 V 0.317431 1.461586 64 V 0.328654 1.784750 65 V 0.375843 2.420364 66 V 0.435525 1.974871 67 V 0.470787 1.836144 68 V 0.482676 1.849379 69 V 0.487321 1.723448 70 V 0.505745 1.944019 71 V 0.530412 2.087389 72 V 0.534119 2.110182 73 V 0.546824 2.682764 74 V 0.570168 2.010569 75 V 0.573647 2.105214 76 V 0.582492 1.893051 77 V 0.582918 2.332943 78 V 0.605966 2.037555 79 V 0.626453 1.941498 80 V 0.646684 2.544735 81 V 0.651715 2.585740 82 V 0.680286 2.396453 83 V 0.691754 2.207267 84 V 0.725481 2.420019 85 V 0.738149 2.502902 86 V 0.747049 2.102137 87 V 0.763057 2.595575 88 V 0.804858 2.689954 89 V 0.813001 2.493162 90 V 0.824752 2.636571 91 V 0.835675 2.550343 92 V 0.847838 2.544129 93 V 0.849114 2.717458 94 V 0.859155 2.467326 95 V 0.866606 2.758926 96 V 0.882337 2.477306 97 V 0.888055 2.763388 98 V 0.891082 2.716571 99 V 0.897262 2.421039 100 V 0.904022 2.640242 101 V 0.919490 2.645960 102 V 0.950573 2.581702 103 V 0.962271 2.723219 104 V 0.973379 2.502394 105 V 0.985581 2.702577 106 V 1.011323 2.626276 107 V 1.053447 2.444000 108 V 1.076181 2.863247 109 V 1.120376 2.670624 110 V 1.129704 2.448463 111 V 1.140316 2.491294 112 V 1.148149 2.912181 113 V 1.199600 2.731435 114 V 1.202994 2.410011 115 V 1.251531 2.442993 116 V 1.289978 2.616405 117 V 1.314283 3.086937 118 V 1.329367 2.513838 119 V 1.399888 2.550899 120 V 1.415024 2.593740 121 V 1.441385 2.613916 122 V 1.462970 2.614746 123 V 1.486715 2.665870 124 V 1.533128 2.751263 125 V 1.563983 2.815382 126 V 1.584119 2.784685 127 V 1.628981 2.826415 128 V 1.644074 2.794747 129 V 1.679757 2.874855 130 V 1.732456 2.884019 131 V 1.746825 2.873321 132 V 1.759786 3.108758 133 V 1.792212 3.008113 134 V 1.857995 3.081143 135 V 1.870854 3.167700 136 V 1.893845 3.375087 137 V 1.898623 3.265839 138 V 1.944170 3.272775 139 V 1.961285 3.454140 140 V 1.963136 3.440312 141 V 1.988834 3.731070 142 V 2.013226 3.677361 143 V 2.015460 3.676380 144 V 2.023225 3.500560 145 V 2.059330 3.569024 146 V 2.077832 3.498475 147 V 2.098799 3.469630 148 V 2.113547 3.535524 149 V 2.181131 3.674598 150 V 2.183619 3.631337 151 V 2.237875 3.551336 152 V 2.261906 3.625769 153 V 2.278330 3.581257 154 V 2.279665 3.534033 155 V 2.316301 3.724579 156 V 2.318618 3.591493 157 V 2.372413 3.754141 158 V 2.414599 3.847209 159 V 2.448604 3.809387 160 V 2.459886 3.794920 161 V 2.464042 3.874313 162 V 2.482322 3.840079 163 V 2.510902 4.035216 164 V 2.550329 3.953536 165 V 2.590763 4.382682 166 V 2.633645 4.414843 167 V 2.648768 4.252937 168 V 2.674128 4.230542 169 V 2.691905 4.389525 170 V 2.701534 4.314729 171 V 2.754798 4.306954 172 V 2.767471 4.287356 173 V 2.803477 4.638610 174 V 2.888705 4.501833 175 V 2.896789 4.660177 176 V 2.943395 4.756898 177 V 3.132763 4.935454 178 V 3.137579 4.878327 179 V 4.011768 10.923630 180 V 4.124358 10.774080 181 V 4.127734 10.127316 182 V 4.223100 10.317785 183 V 4.288397 10.231927 184 V 4.360770 10.435701 185 V 4.379924 10.329933 186 V 4.448624 10.394588 187 V 4.508998 10.502677 188 V 4.603263 10.567472 189 V 4.870977 11.529752 Total kinetic energy from orbitals= 4.958691971227D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\27-Jan-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-2 .077493544,0.7917878618,-0.7084189131\C,-2.0812201692,-0.7657446707,-0 .7278991854\C,-1.1169260792,-1.3681776044,0.2727558697\C,-0.8426804205 ,-0.7229225572,1.4645975642\C,-0.8391326019,0.6883996848,1.4821129631\ C,-1.1101145155,1.3643914723,0.3066719165\H,-1.8626801777,1.1967203679 ,-1.7065125072\H,-3.0906898915,-1.1274036624,-0.4883833855\H,-0.980108 6465,-2.4468064185,0.212730479\H,-0.41249111,-1.2739990175,2.297056419 6\H,-0.4062015609,1.2164780909,2.3279495134\H,-0.9679206403,2.44348201 73,0.2734193167\H,-3.0851609517,1.1521622665,-0.459558094\H,-1.8679880 474,-1.1466203467,-1.7357559477\C,0.7631472203,0.6994266348,-0.8523146 666\C,0.7598152315,-0.6838731882,-0.8693868728\C,2.5777185846,-0.01048 57161,0.2616955744\H,0.4709149889,1.3645833851,-1.6533186666\H,0.46444 0082,-1.3276769065,-1.6865191374\H,2.8317979539,-0.0241908923,1.325242 4111\H,3.4931781822,-0.0050879155,-0.3562794714\O,1.7885632778,-1.1487 760721,-0.0535136636\O,1.7940968351,1.1391191866,-0.0253245164\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=5.140e-09\RMSF=6.029 e-06\Dipole=-0.0441483,0.0053132,-0.4272997\Quadrupole=0.2725632,-1.71 10897,1.4385265,-0.0307461,2.0827399,-0.0438719\PG=C01 [X(C9H12O2)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 1 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Jan 27 11:12:01 2017. 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=4,11=1,29=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=4,11=1,30=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,-2.077493544,0.7917878618,-0.7084189131 C,0,-2.0812201692,-0.7657446707,-0.7278991854 C,0,-1.1169260792,-1.3681776044,0.2727558697 C,0,-0.8426804205,-0.7229225572,1.4645975642 C,0,-0.8391326019,0.6883996848,1.4821129631 C,0,-1.1101145155,1.3643914723,0.3066719165 H,0,-1.8626801777,1.1967203679,-1.7065125072 H,0,-3.0906898915,-1.1274036624,-0.4883833855 H,0,-0.9801086465,-2.4468064185,0.212730479 H,0,-0.41249111,-1.2739990175,2.2970564196 H,0,-0.4062015609,1.2164780909,2.3279495134 H,0,-0.9679206403,2.4434820173,0.2734193167 H,0,-3.0851609517,1.1521622665,-0.459558094 H,0,-1.8679880474,-1.1466203467,-1.7357559477 C,0,0.7631472203,0.6994266348,-0.8523146666 C,0,0.7598152315,-0.6838731882,-0.8693868728 C,0,2.5777185846,-0.0104857161,0.2616955744 H,0,0.4709149889,1.3645833851,-1.6533186666 H,0,0.464440082,-1.3276769065,-1.6865191374 H,0,2.8317979539,-0.0241908923,1.3252424111 H,0,3.4931781822,-0.0050879155,-0.3562794714 O,0,1.7885632778,-1.1487760721,-0.0535136636 O,0,1.7940968351,1.1391191866,-0.0253245164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3011 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.301 calculate D2E/DX2 analytically ! ! R17 R(7,18) 2.3402 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.34 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.1045 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.9625 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1841 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.1656 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.057 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3242 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8255 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.1843 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.9629 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.0588 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.1643 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3233 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.6708 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.948 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1891 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.0007 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.313 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.482 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5416 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1305 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.7618 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5409 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7619 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1313 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6673 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.9489 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 94.1946 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0007 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.3164 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.4793 calculate D2E/DX2 analytically ! ! A31 A(1,7,18) 101.5848 calculate D2E/DX2 analytically ! ! A32 A(2,14,19) 101.5979 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 107.051 calculate D2E/DX2 analytically ! ! A34 A(6,15,18) 88.5865 calculate D2E/DX2 analytically ! ! A35 A(6,15,23) 102.2566 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.2464 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 108.9509 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 116.4636 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.0497 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.5811 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.2621 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2487 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9497 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4637 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5868 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.563 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.5608 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.8899 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.8891 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.289 calculate D2E/DX2 analytically ! ! A51 A(7,18,15) 104.0155 calculate D2E/DX2 analytically ! ! A52 A(14,19,16) 104.0102 calculate D2E/DX2 analytically ! ! A53 A(16,22,17) 105.8328 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8303 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.184 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -124.162 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 124.1946 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6369 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0171 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.1507 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0178 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.6718 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -31.5512 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 172.1851 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 69.5149 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -156.167 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 47.5693 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) -55.1008 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 89.26 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -67.0037 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,15) -169.6738 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,18) -90.1597 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,18) 35.5196 calculate D2E/DX2 analytically ! ! D21 D(13,1,7,18) 151.8158 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 31.5275 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -172.202 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) -69.5318 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -89.2851 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 66.9854 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) 169.6556 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 156.1427 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -47.5868 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,16) 55.0833 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,19) 90.1751 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,19) -35.5033 calculate D2E/DX2 analytically ! ! D33 D(8,2,14,19) -151.8005 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.2839 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 161.0153 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 171.1553 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 5.4546 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) 66.0237 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) -99.677 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,15) 64.5697 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,19) -64.1637 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,22) 179.0419 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,15) -57.1029 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,19) 174.1637 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,22) 57.3693 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,15) -178.2341 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,19) 53.0324 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,22) -63.762 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.0027 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -165.7528 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 165.7574 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.002 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.288 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -171.158 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,15) -66.0275 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -161.0107 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -5.4567 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,15) 99.6739 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) -64.5805 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,18) 64.1528 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,23) -179.0521 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) 57.0901 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,18) -174.1766 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,23) -57.3814 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.2216 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,18) -53.045 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,23) 63.7501 calculate D2E/DX2 analytically ! ! D68 D(1,7,18,15) 19.5507 calculate D2E/DX2 analytically ! ! D69 D(2,14,19,16) -19.5806 calculate D2E/DX2 analytically ! ! D70 D(6,15,16,3) 0.0074 calculate D2E/DX2 analytically ! ! D71 D(6,15,16,19) 101.5827 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,22) -109.8801 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,3) -101.5753 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,22) 148.5373 calculate D2E/DX2 analytically ! ! D76 D(23,15,16,3) 109.8897 calculate D2E/DX2 analytically ! ! D77 D(23,15,16,19) -148.535 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,22) 0.0022 calculate D2E/DX2 analytically ! ! D79 D(6,15,18,7) -37.0953 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,7) 73.3739 calculate D2E/DX2 analytically ! ! D81 D(23,15,18,7) -140.0939 calculate D2E/DX2 analytically ! ! D82 D(6,15,23,17) 123.82 calculate D2E/DX2 analytically ! ! D83 D(16,15,23,17) 10.7501 calculate D2E/DX2 analytically ! ! D84 D(18,15,23,17) -141.5947 calculate D2E/DX2 analytically ! ! D85 D(3,16,19,14) 37.1099 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,14) -73.3538 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,14) 140.1119 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,17) -123.8248 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -10.7543 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,17) 141.5933 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,16) 136.1822 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,16) -102.1221 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,16) 17.3179 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,15) -136.1821 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,15) 102.1243 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,15) -17.3163 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 -2.077494 0.791788 -0.708419 2 6 0 -2.081220 -0.765745 -0.727899 3 6 0 -1.116926 -1.368178 0.272756 4 6 0 -0.842680 -0.722923 1.464598 5 6 0 -0.839133 0.688400 1.482113 6 6 0 -1.110115 1.364391 0.306672 7 1 0 -1.862680 1.196720 -1.706513 8 1 0 -3.090690 -1.127404 -0.488383 9 1 0 -0.980109 -2.446806 0.212730 10 1 0 -0.412491 -1.273999 2.297056 11 1 0 -0.406202 1.216478 2.327950 12 1 0 -0.967921 2.443482 0.273419 13 1 0 -3.085161 1.152162 -0.459558 14 1 0 -1.867988 -1.146620 -1.735756 15 6 0 0.763147 0.699427 -0.852315 16 6 0 0.759815 -0.683873 -0.869387 17 6 0 2.577719 -0.010486 0.261696 18 1 0 0.470915 1.364583 -1.653319 19 1 0 0.464440 -1.327677 -1.686519 20 1 0 2.831798 -0.024191 1.325242 21 1 0 3.493178 -0.005088 -0.356279 22 8 0 1.788563 -1.148776 -0.053514 23 8 0 1.794097 1.139119 -0.025325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557659 0.000000 3 C 2.559462 1.514628 0.000000 4 C 2.922518 2.518503 1.382769 0.000000 5 C 2.518463 2.922580 2.401921 1.411435 0.000000 6 C 1.514631 2.559465 2.732788 2.401914 1.382772 7 H 1.098320 2.203795 3.324508 3.844654 3.387237 8 H 2.181348 1.098724 2.129096 3.005210 3.499930 9 H 3.541365 2.218828 1.088927 2.134908 3.385369 10 H 4.009064 3.491896 2.145435 1.087077 2.167294 11 H 3.491864 4.009128 3.377780 2.167294 1.087077 12 H 2.218840 3.541357 3.814571 3.385367 2.134910 13 H 1.098724 2.181346 3.280601 3.499577 3.004963 14 H 2.203801 1.098321 2.155760 3.387187 3.844544 15 C 2.845782 3.201973 3.012548 3.157506 2.831426 16 C 3.202157 2.845734 2.301069 2.831431 3.157423 17 C 4.822423 4.822388 3.936223 3.695087 3.694960 18 H 2.777646 3.450810 3.701214 3.975502 3.464734 19 H 3.451121 2.777608 2.518158 3.464654 3.975437 20 H 5.376127 5.376155 4.301912 3.742918 3.742743 21 H 5.638386 5.638317 4.848377 4.757158 4.757050 22 O 4.375053 3.946737 2.931972 3.067484 3.555018 23 O 3.946704 4.374951 3.853498 3.555230 3.067477 6 7 8 9 10 6 C 0.000000 7 H 2.155778 0.000000 8 H 3.280828 2.897136 0.000000 9 H 3.814572 4.211617 2.585911 0.000000 10 H 3.377782 4.923014 3.866900 2.458065 0.000000 11 H 2.145445 4.289359 4.542245 4.268861 2.490677 12 H 1.088927 2.505023 4.223472 4.890680 4.268873 13 H 2.129074 1.746809 2.279755 4.223244 4.541844 14 H 3.324314 2.343529 1.746799 2.505077 4.289321 15 C 2.300986 2.805695 4.280399 3.751272 3.898086 16 C 3.012497 3.333901 3.894647 2.703007 3.427669 17 C 3.936042 5.004831 5.825889 4.312330 3.831516 18 H 2.518177 2.340229 4.500234 4.484897 4.831975 19 H 3.701252 3.433434 3.756939 2.635587 4.079309 20 H 4.301665 5.720165 6.291437 4.651600 3.609966 21 H 4.848225 5.652671 6.680147 5.127968 4.889231 22 O 3.853320 4.643849 4.898641 3.069416 3.222654 23 O 2.931793 4.025137 5.404877 4.540016 4.010689 11 12 13 14 15 11 H 0.000000 12 H 2.458081 0.000000 13 H 3.866673 2.586014 0.000000 14 H 4.922881 4.211382 2.897342 0.000000 15 C 3.427652 2.702888 3.894702 3.333351 0.000000 16 C 3.897934 3.751190 4.280517 2.805366 1.383409 17 C 3.831269 4.312036 5.825819 5.004490 2.244474 18 H 4.079432 2.635638 3.757108 3.432697 1.081407 19 H 4.831842 4.484937 4.500523 2.339963 2.212300 20 H 3.609615 4.651194 6.291242 5.719925 3.089449 21 H 4.889015 5.127711 6.680153 5.652270 2.862772 22 O 4.010335 4.539758 5.404848 4.024961 2.259516 23 O 3.222607 3.069096 4.898560 4.643387 1.392874 16 17 18 19 20 16 C 0.000000 17 C 2.244453 0.000000 18 H 2.212281 3.161758 0.000000 19 H 1.081404 3.161721 2.692473 0.000000 20 H 3.089448 1.093561 4.046516 4.046501 0.000000 21 H 2.862744 1.104531 3.562637 3.562588 1.807015 22 O 1.392877 1.420503 3.257691 2.109980 2.062522 23 O 2.259531 1.420576 2.109978 3.257704 2.062558 21 22 23 21 H 0.000000 22 O 2.074946 0.000000 23 O 2.074998 2.288076 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -2.082771 0.778953 -0.707263 2 6 0 -2.082729 -0.778706 -0.707534 3 6 0 -1.102961 -1.366415 0.286826 4 6 0 -0.813733 -0.705848 1.466678 5 6 0 -0.813602 0.705587 1.466785 6 6 0 -1.102765 1.366373 0.287037 7 1 0 -1.883002 1.172064 -1.713177 8 1 0 -3.087805 -1.139828 -0.449450 9 1 0 -0.964199 -2.445368 0.238156 10 1 0 -0.370504 -1.245573 2.299733 11 1 0 -0.370244 1.245104 2.299906 12 1 0 -0.963851 2.445312 0.238525 13 1 0 -3.087787 1.139927 -0.448740 14 1 0 -1.882639 -1.171465 -1.713523 15 6 0 0.755807 0.691704 -0.889852 16 6 0 0.755826 -0.691705 -0.889863 17 6 0 2.587632 -0.000018 0.207236 18 1 0 0.450666 1.346222 -1.694796 19 1 0 0.450712 -1.346251 -1.694792 20 1 0 2.856609 0.000009 1.267202 21 1 0 3.494333 -0.000025 -0.423541 22 8 0 1.797097 -1.144017 -0.082848 23 8 0 1.797088 1.144058 -0.082877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534762 0.9990618 0.9274268 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935866529910 1.472007127828 -1.336533962102 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 -3.935866529910 1.472007127828 -1.336533962102 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 -3.935866529910 1.472007127828 -1.336533962102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935866529910 1.472007127828 -1.336533962102 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.935786514658 -1.471541380052 -1.337045836787 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 -3.935786514658 -1.471541380052 -1.337045836787 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 -3.935786514658 -1.471541380052 -1.337045836787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.935786514658 -1.471541380052 -1.337045836787 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084294105173 -2.582150521962 0.542023018540 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 -2.084294105173 -2.582150521962 0.542023018540 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 -2.084294105173 -2.582150521962 0.542023018540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084294105173 -2.582150521962 0.542023018540 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537732094712 -1.333860033115 2.771619466402 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 -1.537732094712 -1.333860033115 2.771619466402 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 -1.537732094712 -1.333860033115 2.771619466402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537732094712 -1.333860033115 2.771619466402 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.537485048012 1.333366280494 2.771821416985 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 -1.537485048012 1.333366280494 2.771821416985 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 -1.537485048012 1.333366280494 2.771821416985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.537485048012 1.333366280494 2.771821416985 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083924607894 2.582070418329 0.542421494766 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 -2.083924607894 2.582070418329 0.542421494766 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 -2.083924607894 2.582070418329 0.542421494766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083924607894 2.582070418329 0.542421494766 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.558358456433 2.214880563855 -3.237434659081 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 -3.558358456433 2.214880563855 -3.237434659081 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.835104991084 -2.153962257188 -0.849337184687 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 -5.835104991084 -2.153962257188 -0.849337184687 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.822071991619 -4.621075276217 0.450049947033 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 -1.822071991619 -4.621075276217 0.450049947033 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.700150447737 -2.353791661123 4.345865901076 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 -0.700150447737 -2.353791661123 4.345865901076 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.699660252833 2.352905053993 4.346192601960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.699660252833 2.352905053993 4.346192601960 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821415058009 4.620970826587 0.450747358014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821415058009 4.620970826587 0.450747358014 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835072550233 2.154149898006 -0.847995880550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.835072550233 2.154149898006 -0.847995880550 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.557671537110 -2.213747684940 -3.238089819877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.557671537110 -2.213747684940 -3.238089819877 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428268696842 1.307131723061 -1.681576460906 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 C15 Shell 42 SP 3 bf 108 - 111 1.428268696842 1.307131723061 -1.681576460906 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 C15 Shell 43 SP 1 bf 112 - 115 1.428268696842 1.307131723061 -1.681576460906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428268696842 1.307131723061 -1.681576460906 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428303792001 -1.307132758804 -1.681597976120 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 46 SP 3 bf 123 - 126 1.428303792001 -1.307132758804 -1.681597976120 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 47 SP 1 bf 127 - 130 1.428303792001 -1.307132758804 -1.681597976120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428303792001 -1.307132758804 -1.681597976120 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.889915146456 -0.000034497284 0.391620049852 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 C17 Shell 50 SP 3 bf 138 - 141 4.889915146456 -0.000034497284 0.391620049852 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 C17 Shell 51 SP 1 bf 142 - 145 4.889915146456 -0.000034497284 0.391620049852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.889915146456 -0.000034497284 0.391620049852 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.851634474126 2.543991331249 -3.202700870014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 0.851634474126 2.543991331249 -3.202700870014 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851722388371 -2.544044843273 -3.202692995065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851722388371 -2.544044843273 -3.202692995065 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 5.398209353487 0.000017738117 2.394664699162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 5.398209353487 0.000017738117 2.394664699162 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.603333244484 -0.000046926705 -0.800376897949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.603333244484 -0.000046926705 -0.800376897949 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396021590139 -2.161879686944 -0.156560310544 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 O22 Shell 62 SP 3 bf 161 - 164 3.396021590139 -2.161879686944 -0.156560310544 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 O22 Shell 63 SP 1 bf 165 - 168 3.396021590139 -2.161879686944 -0.156560310544 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396021590139 -2.161879686944 -0.156560310544 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396005086729 2.161956572778 -0.156614622431 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 O23 Shell 66 SP 3 bf 176 - 179 3.396005086729 2.161956572778 -0.156614622431 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 O23 Shell 67 SP 1 bf 180 - 183 3.396005086729 2.161956572778 -0.156614622431 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396005086729 2.161956572778 -0.156614622431 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1473447570 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. 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) = -500.490586526 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-13 9.44D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83058 -0.76108 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60783 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19648 Alpha occ. eigenvalues -- -0.19054 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32865 0.37584 0.43553 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50575 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83568 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88234 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98558 1.01132 Alpha virt. eigenvalues -- 1.05345 1.07618 1.12038 1.12970 1.14032 Alpha virt. eigenvalues -- 1.14815 1.19960 1.20299 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31428 1.32937 1.39989 1.41502 1.44138 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56398 1.58412 Alpha virt. eigenvalues -- 1.62898 1.64407 1.67976 1.73246 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85800 1.87085 1.89384 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96128 1.96314 1.98883 Alpha virt. eigenvalues -- 2.01323 2.01546 2.02322 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09880 2.11355 2.18113 2.18362 2.23788 Alpha virt. eigenvalues -- 2.26191 2.27833 2.27967 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44860 2.45989 2.46404 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55033 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64877 2.67413 2.69191 2.70153 2.75480 Alpha virt. eigenvalues -- 2.76747 2.80348 2.88870 2.89679 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01177 4.12436 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28840 4.36077 4.37992 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 2 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 5 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00048 -0.00083 0.00003 0.00021 -0.00052 7 3PX 0.00027 -0.00039 0.00022 0.00031 0.00031 8 3PY -0.00017 0.00002 -0.00017 0.00004 0.00019 9 3PZ 0.00005 -0.00016 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 11 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 13 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 14 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 17 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 18 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00096 0.00000 0.00003 0.00021 0.00052 22 3PX -0.00047 0.00004 0.00022 0.00031 -0.00031 23 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 24 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 26 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 28 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 29 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00002 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 0.00005 -0.00054 0.00143 -0.00418 37 3PX -0.00010 -0.00010 -0.00018 0.00077 -0.00116 38 3PY 0.00042 -0.00001 -0.00038 0.00028 -0.00133 39 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 47 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 48 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 51 3S -0.00088 0.00040 0.00056 0.00021 -0.00042 52 3PX -0.00010 0.00003 0.00004 0.00015 -0.00041 53 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 54 3PZ 0.00032 -0.00008 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 62 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 63 2PX -0.00002 0.00006 -0.00004 -0.00009 -0.00005 64 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 65 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 66 3S 0.00079 -0.00056 0.00056 0.00021 0.00042 67 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 68 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 69 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 70 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 71 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 72 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 73 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 74 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 75 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 76 6 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 77 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 78 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 79 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 81 3S -0.00048 0.00092 -0.00054 0.00143 0.00418 82 3PX -0.00004 -0.00014 -0.00018 0.00077 0.00117 83 3PY 0.00022 -0.00036 0.00038 -0.00028 -0.00133 84 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 85 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 89 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 90 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 91 7 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 92 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 93 8 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 94 2S -0.00009 0.00003 0.00011 0.00031 -0.00036 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 98 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 99 11 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 100 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 104 2S 0.00008 -0.00007 0.00011 0.00031 0.00036 105 14 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S -0.00001 0.00000 -0.00012 0.70182 0.70258 108 2S -0.00001 0.00029 -0.00037 0.03459 0.03563 109 2PX -0.00011 0.00023 0.00006 0.00042 0.00032 110 2PY -0.00001 0.00015 0.00013 0.00028 -0.00007 111 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 112 3S 0.00075 -0.00195 0.00100 -0.00727 -0.01891 113 3PX 0.00074 -0.00085 0.00084 0.00005 0.00001 114 3PY 0.00016 -0.00066 -0.00051 -0.00055 0.00447 115 3PZ 0.00066 -0.00080 0.00071 -0.00060 -0.00249 116 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 117 4YY -0.00013 0.00006 -0.00003 -0.00643 -0.00590 118 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00607 119 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 120 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 121 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 122 16 C 1S 0.00001 0.00000 -0.00012 0.70224 -0.70216 123 2S 0.00026 0.00014 -0.00037 0.03461 -0.03561 124 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 125 2PY -0.00014 -0.00006 -0.00013 -0.00028 -0.00007 126 2PZ 0.00022 0.00003 0.00003 0.00052 -0.00061 127 3S -0.00207 -0.00032 0.00100 -0.00727 0.01891 128 3PX -0.00111 0.00021 0.00084 0.00005 -0.00001 129 3PY 0.00065 0.00019 0.00051 0.00055 0.00447 130 3PZ -0.00102 0.00017 0.00071 -0.00060 0.00249 131 4XX 0.00010 0.00000 0.00012 -0.00638 0.00611 132 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00590 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 134 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00004 135 4XZ 0.00007 0.00000 0.00017 0.00020 -0.00020 136 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 137 17 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 138 2S 0.00018 0.00032 0.04865 -0.00053 0.00000 139 2PX -0.00013 -0.00023 -0.00093 -0.00014 0.00000 140 2PY -0.00038 0.00022 0.00000 0.00000 -0.00006 141 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 142 3S -0.00138 -0.00240 -0.01346 0.00269 0.00000 143 3PX 0.00041 0.00071 0.00021 -0.00125 0.00000 144 3PY 0.00102 -0.00059 0.00000 0.00000 -0.00003 145 3PZ 0.00005 0.00009 0.00041 -0.00116 0.00000 146 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 147 4YY 0.00019 0.00033 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY 0.00016 -0.00009 0.00000 0.00000 -0.00004 150 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 151 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 152 18 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 153 2S 0.00009 0.00003 0.00031 0.00163 0.00089 154 19 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 155 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 156 20 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 157 2S 0.00007 0.00012 0.00248 0.00023 0.00000 158 21 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S 0.95889 0.25691 -0.00006 -0.00003 0.00013 161 2S 0.02485 0.00674 0.00005 0.00011 0.00031 162 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 163 2PY 0.00085 0.00020 0.00000 0.00004 0.00003 164 2PZ -0.00030 -0.00008 -0.00005 0.00003 -0.00003 165 3S 0.01278 0.00315 0.00094 -0.00008 -0.00324 166 3PX -0.00031 -0.00002 0.00058 -0.00043 0.00052 167 3PY 0.00035 0.00019 -0.00045 -0.00072 -0.00023 168 3PZ -0.00022 0.00003 0.00039 0.00015 0.00001 169 4XX -0.00794 -0.00212 -0.00014 -0.00015 0.00034 170 4YY -0.00799 -0.00218 -0.00049 -0.00001 0.00036 171 4ZZ -0.00793 -0.00207 0.00005 -0.00005 0.00033 172 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 173 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 174 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 175 23 O 1S -0.25690 0.95889 -0.00006 -0.00003 -0.00013 176 2S -0.00659 0.02489 0.00005 0.00011 -0.00031 177 2PX 0.00004 -0.00012 -0.00010 0.00010 0.00007 178 2PY 0.00025 -0.00084 0.00000 -0.00004 0.00003 179 2PZ 0.00008 -0.00030 -0.00005 0.00003 0.00003 180 3S -0.00366 0.01264 0.00094 -0.00008 0.00324 181 3PX 0.00014 -0.00028 0.00058 -0.00043 -0.00052 182 3PY 0.00001 -0.00039 0.00045 0.00072 -0.00023 183 3PZ 0.00013 -0.00017 0.00039 0.00015 -0.00001 184 4XX 0.00213 -0.00794 -0.00014 -0.00015 -0.00034 185 4YY 0.00211 -0.00801 -0.00049 -0.00001 -0.00036 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0.00000 0.00012 -0.00012 0.00001 16 2 C 1S 0.69795 -0.68434 -0.14830 -0.09386 0.00025 17 2S 0.03500 -0.03499 -0.00818 -0.00487 -0.00017 18 2PX 0.00009 -0.00014 0.00012 -0.00007 0.00002 19 2PY -0.00002 -0.00006 0.00008 0.00000 -0.00004 20 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 21 3S -0.00990 0.01792 0.01326 0.00347 0.00051 22 3PX -0.00049 0.00110 0.00261 0.00085 0.00003 23 3PY 0.00102 0.00254 0.00153 -0.00071 -0.00004 24 3PZ -0.00032 0.00046 0.00320 0.00072 0.00041 25 4XX -0.00634 0.00594 0.00119 0.00071 -0.00004 26 4YY -0.00665 0.00587 0.00111 0.00077 -0.00005 27 4ZZ -0.00634 0.00596 0.00110 0.00067 -0.00004 28 4XY 0.00006 0.00001 0.00015 0.00011 -0.00001 29 4XZ -0.00008 0.00010 -0.00005 -0.00007 0.00006 30 4YZ 0.00004 0.00000 0.00014 0.00010 -0.00001 31 3 C 1S 0.10666 -0.13902 0.74503 0.63272 -0.01376 32 2S 0.00520 -0.00700 0.03875 0.03161 -0.00088 33 2PX 0.00010 0.00003 0.00015 0.00003 0.00002 34 2PY -0.00007 -0.00006 0.00053 0.00008 -0.00007 35 2PZ 0.00007 0.00009 -0.00022 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-0.025386 19 H 0.000178 -0.002068 -0.025385 -0.000242 0.001156 0.001566 20 H -0.000003 -0.000003 0.000222 -0.000026 -0.000026 0.000222 21 H 0.000003 0.000003 -0.000105 0.000173 0.000173 -0.000105 22 O 0.000172 0.000367 -0.020442 0.001624 0.002496 -0.000063 23 O 0.000367 0.000172 -0.000062 0.002494 0.001623 -0.020450 7 8 9 10 11 12 1 C 0.356915 -0.035153 0.005215 -0.000116 0.005622 -0.053190 2 C -0.028746 0.368643 -0.053192 0.005622 -0.000116 0.005215 3 C 0.001630 -0.034289 0.361728 -0.049074 0.005862 0.000197 4 C 0.000899 -0.005804 -0.038390 0.366953 -0.050068 0.007059 5 C 0.003490 0.001826 0.007059 -0.050069 0.366954 -0.038391 6 C -0.037703 0.002207 0.000197 0.005863 -0.049074 0.361729 7 H 0.625233 0.004710 -0.000165 0.000016 -0.000185 -0.001213 8 H 0.004710 0.601473 -0.000543 -0.000064 -0.000002 -0.000109 9 H -0.000165 -0.000543 0.610155 -0.007911 -0.000146 -0.000003 10 H 0.000016 -0.000064 -0.007911 0.612025 -0.007056 -0.000146 11 H -0.000185 -0.000002 -0.000146 -0.007056 0.612023 -0.007911 12 H -0.001213 -0.000109 -0.000003 -0.000146 -0.007911 0.610150 13 H -0.043448 -0.010680 -0.000109 -0.000002 -0.000064 -0.000541 14 H -0.011487 -0.043451 -0.001210 -0.000185 0.000016 -0.000165 15 C -0.005285 0.000388 0.000944 0.000247 0.000046 -0.008926 16 C 0.000463 0.002106 -0.008924 0.000046 0.000247 0.000944 17 C -0.000011 0.000000 -0.000074 0.000109 0.000109 -0.000074 18 H 0.007909 0.000014 -0.000045 0.000012 -0.000105 0.000006 19 H -0.000510 -0.000275 0.000007 -0.000105 0.000012 -0.000045 20 H -0.000001 0.000000 0.000003 0.000087 0.000087 0.000003 21 H 0.000001 0.000000 0.000000 0.000002 0.000002 0.000000 22 O -0.000004 -0.000024 0.000694 0.000455 -0.000013 -0.000014 23 O 0.000142 -0.000001 -0.000014 -0.000013 0.000456 0.000695 13 14 15 16 17 18 1 C 0.368644 -0.028744 -0.016334 -0.008676 0.000003 -0.002064 2 C -0.035154 0.356907 -0.008675 -0.016327 0.000003 0.000177 3 C 0.002204 -0.037711 -0.005098 0.108674 0.001062 0.001567 4 C 0.001828 0.003489 -0.027135 -0.014279 0.002094 0.001155 5 C -0.005809 0.000899 -0.014282 -0.027141 0.002095 -0.000241 6 C -0.034293 0.001628 0.108679 -0.005096 0.001063 -0.025386 7 H -0.043448 -0.011487 -0.005285 0.000463 -0.000011 0.007909 8 H -0.010680 -0.043451 0.000388 0.002106 0.000000 0.000014 9 H -0.000109 -0.001210 0.000944 -0.008924 -0.000074 -0.000045 10 H -0.000002 -0.000185 0.000247 0.000046 0.000109 0.000012 11 H -0.000064 0.000016 0.000046 0.000247 0.000109 -0.000105 12 H -0.000541 -0.000165 -0.008926 0.000944 -0.000074 0.000006 13 H 0.601472 0.004712 0.002106 0.000388 0.000000 -0.000275 14 H 0.004712 0.625253 0.000464 -0.005290 -0.000011 -0.000511 15 C 0.002106 0.000464 4.925892 0.511364 -0.062518 0.363409 16 C 0.000388 -0.005290 0.511364 4.925898 -0.062523 -0.045555 17 C 0.000000 -0.000011 -0.062518 -0.062523 4.653459 0.005511 18 H -0.000275 -0.000511 0.363409 -0.045555 0.005511 0.566973 19 H 0.000014 0.007914 -0.045555 0.363406 0.005511 -0.000241 20 H 0.000000 -0.000001 0.005088 0.005089 0.370049 -0.000316 21 H 0.000000 0.000001 0.005054 0.005053 0.344910 0.000723 22 O -0.000001 0.000142 -0.040902 0.232636 0.265678 0.002095 23 O -0.000024 -0.000004 0.232631 -0.040903 0.265654 -0.034868 19 20 21 22 23 1 C 0.000178 -0.000003 0.000003 0.000172 0.000367 2 C -0.002068 -0.000003 0.000003 0.000367 0.000172 3 C -0.025385 0.000222 -0.000105 -0.020442 -0.000062 4 C -0.000242 -0.000026 0.000173 0.001624 0.002494 5 C 0.001156 -0.000026 0.000173 0.002496 0.001623 6 C 0.001566 0.000222 -0.000105 -0.000063 -0.020450 7 H -0.000510 -0.000001 0.000001 -0.000004 0.000142 8 H -0.000275 0.000000 0.000000 -0.000024 -0.000001 9 H 0.000007 0.000003 0.000000 0.000694 -0.000014 10 H -0.000105 0.000087 0.000002 0.000455 -0.000013 11 H 0.000012 0.000087 0.000002 -0.000013 0.000456 12 H -0.000045 0.000003 0.000000 -0.000014 0.000695 13 H 0.000014 0.000000 0.000000 -0.000001 -0.000024 14 H 0.007914 -0.000001 0.000001 0.000142 -0.000004 15 C -0.045555 0.005088 0.005054 -0.040902 0.232631 16 C 0.363406 0.005089 0.005053 0.232636 -0.040903 17 C 0.005511 0.370049 0.344910 0.265678 0.265654 18 H -0.000241 -0.000316 0.000723 0.002095 -0.034868 19 H 0.566967 -0.000316 0.000723 -0.034867 0.002094 20 H -0.000316 0.602982 -0.067619 -0.034063 -0.034060 21 H 0.000723 -0.067619 0.685982 -0.050490 -0.050485 22 O -0.034867 -0.034063 -0.050490 8.198875 -0.046031 23 O 0.002094 -0.034060 -0.050485 -0.046031 8.198931 Mulliken charges: 1 1 C -0.278293 2 C -0.278294 3 C -0.147905 4 C -0.101571 5 C -0.101581 6 C -0.147911 7 H 0.127349 8 H 0.149025 9 H 0.124724 10 H 0.123304 11 H 0.123305 12 H 0.124729 13 H 0.149029 14 H 0.127344 15 C 0.078399 16 C 0.078398 17 C 0.207898 18 H 0.160058 19 H 0.160061 20 H 0.152598 21 H 0.126001 22 O -0.478320 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001915 2 C -0.001925 3 C -0.023181 4 C 0.021733 5 C 0.021723 6 C -0.023182 15 C 0.238456 16 C 0.238459 17 C 0.486497 22 O -0.478320 23 O -0.478345 APT charges: 1 1 C 0.094289 2 C 0.094287 3 C 0.096339 4 C -0.068013 5 C -0.068062 6 C 0.096354 7 H -0.045908 8 H -0.051910 9 H -0.023348 10 H 0.007993 11 H 0.007993 12 H -0.023339 13 H -0.051916 14 H -0.045912 15 C 0.311486 16 C 0.311504 17 C 0.812922 18 H 0.010261 19 H 0.010257 20 H -0.052685 21 H -0.128395 22 O -0.647123 23 O -0.647072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003535 2 C -0.003536 3 C 0.072991 4 C -0.060020 5 C -0.060069 6 C 0.073015 15 C 0.321747 16 C 0.321760 17 C 0.631842 22 O -0.647123 23 O -0.647072 Electronic spatial extent (au): = 1485.1605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1274 Y= -0.0002 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5551 YY= -66.3029 ZZ= -62.1438 XY= -0.0003 XZ= 2.8226 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4455 YY= -2.3023 ZZ= 1.8568 XY= -0.0003 XZ= 2.8226 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7767 YYY= -0.0009 ZZZ= -0.9002 XYY= -4.0795 XXY= -0.0009 XXZ= 0.4491 XZZ= 11.0206 YZZ= -0.0003 YYZ= -2.8061 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8951 YYYY= -453.5175 ZZZZ= -374.8023 XXXY= -0.0020 XXXZ= 18.8644 YYYX= 0.0007 YYYZ= -0.0002 ZZZX= 10.3988 ZZZY= -0.0024 XXYY= -281.2230 XXZZ= -255.2216 YYZZ= -134.4981 XXYZ= 0.0020 YYXZ= 1.1849 ZZXY= -0.0002 N-N= 6.491473447570D+02 E-N=-2.463402637041D+03 KE= 4.958691990137D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026256 2 O -19.168136 29.026366 3 O -10.286018 15.888300 4 O -10.237375 15.880867 5 O -10.236767 15.892191 6 O -10.185784 15.881675 7 O -10.185614 15.887767 8 O -10.184999 15.891261 9 O -10.184984 15.885160 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102101 2.290438 13 O -1.006392 2.783769 14 O -0.830583 1.393776 15 O -0.761084 1.732907 16 O -0.735993 1.473515 17 O -0.729959 1.511911 18 O -0.641462 1.871408 19 O -0.607832 1.694321 20 O -0.606731 1.507523 21 O -0.585296 1.405903 22 O -0.528800 1.344207 23 O -0.500673 1.235735 24 O -0.494693 0.988486 25 O -0.470841 1.372464 26 O -0.453085 1.129495 27 O -0.451442 1.558131 28 O -0.439891 1.455902 29 O -0.408473 1.373782 30 O -0.397519 1.222901 31 O -0.388479 1.334810 32 O -0.379517 1.738554 33 O -0.362692 1.578331 34 O -0.351214 2.028692 35 O -0.345819 1.372117 36 O -0.328466 2.079757 37 O -0.322517 1.475635 38 O -0.317247 1.376133 39 O -0.274641 1.485889 40 O -0.196484 1.364466 41 O -0.190536 1.731095 42 V -0.004621 1.485910 43 V 0.015424 1.609477 44 V 0.081005 0.915255 45 V 0.109308 1.687746 46 V 0.112678 1.183784 47 V 0.119663 0.934122 48 V 0.130575 1.027808 49 V 0.133831 1.168255 50 V 0.145681 1.769838 51 V 0.154503 1.476372 52 V 0.169649 1.340555 53 V 0.171639 1.166323 54 V 0.175198 1.480213 55 V 0.180006 1.673920 56 V 0.197232 1.280109 57 V 0.203001 1.210239 58 V 0.212516 2.247441 59 V 0.242897 1.377400 60 V 0.243184 1.426338 61 V 0.247891 1.298411 62 V 0.305767 1.659871 63 V 0.317431 1.461586 64 V 0.328654 1.784750 65 V 0.375843 2.420364 66 V 0.435525 1.974871 67 V 0.470787 1.836144 68 V 0.482676 1.849379 69 V 0.487321 1.723448 70 V 0.505745 1.944019 71 V 0.530412 2.087389 72 V 0.534119 2.110183 73 V 0.546824 2.682764 74 V 0.570168 2.010569 75 V 0.573647 2.105214 76 V 0.582492 1.893050 77 V 0.582917 2.332944 78 V 0.605966 2.037555 79 V 0.626453 1.941498 80 V 0.646684 2.544735 81 V 0.651715 2.585740 82 V 0.680286 2.396453 83 V 0.691754 2.207267 84 V 0.725481 2.420019 85 V 0.738149 2.502902 86 V 0.747049 2.102137 87 V 0.763057 2.595575 88 V 0.804858 2.689954 89 V 0.813001 2.493162 90 V 0.824752 2.636571 91 V 0.835675 2.550343 92 V 0.847838 2.544129 93 V 0.849113 2.717458 94 V 0.859155 2.467326 95 V 0.866606 2.758926 96 V 0.882337 2.477306 97 V 0.888055 2.763388 98 V 0.891082 2.716571 99 V 0.897262 2.421039 100 V 0.904022 2.640242 101 V 0.919490 2.645960 102 V 0.950573 2.581702 103 V 0.962271 2.723219 104 V 0.973379 2.502394 105 V 0.985581 2.702577 106 V 1.011323 2.626276 107 V 1.053447 2.444000 108 V 1.076181 2.863247 109 V 1.120376 2.670624 110 V 1.129704 2.448463 111 V 1.140316 2.491294 112 V 1.148149 2.912181 113 V 1.199600 2.731435 114 V 1.202994 2.410011 115 V 1.251531 2.442993 116 V 1.289978 2.616405 117 V 1.314283 3.086937 118 V 1.329367 2.513838 119 V 1.399888 2.550899 120 V 1.415024 2.593740 121 V 1.441384 2.613916 122 V 1.462970 2.614746 123 V 1.486715 2.665870 124 V 1.533128 2.751263 125 V 1.563983 2.815382 126 V 1.584119 2.784685 127 V 1.628981 2.826415 128 V 1.644074 2.794747 129 V 1.679757 2.874855 130 V 1.732456 2.884019 131 V 1.746825 2.873321 132 V 1.759786 3.108758 133 V 1.792212 3.008113 134 V 1.857995 3.081143 135 V 1.870854 3.167700 136 V 1.893845 3.375087 137 V 1.898623 3.265839 138 V 1.944170 3.272775 139 V 1.961285 3.454140 140 V 1.963136 3.440312 141 V 1.988834 3.731069 142 V 2.013226 3.677360 143 V 2.015460 3.676380 144 V 2.023225 3.500560 145 V 2.059330 3.569024 146 V 2.077832 3.498475 147 V 2.098799 3.469630 148 V 2.113547 3.535524 149 V 2.181131 3.674598 150 V 2.183619 3.631337 151 V 2.237875 3.551336 152 V 2.261906 3.625769 153 V 2.278330 3.581257 154 V 2.279665 3.534033 155 V 2.316301 3.724579 156 V 2.318618 3.591493 157 V 2.372413 3.754141 158 V 2.414599 3.847209 159 V 2.448604 3.809387 160 V 2.459886 3.794920 161 V 2.464042 3.874313 162 V 2.482322 3.840079 163 V 2.510902 4.035216 164 V 2.550329 3.953536 165 V 2.590763 4.382682 166 V 2.633645 4.414843 167 V 2.648768 4.252937 168 V 2.674128 4.230542 169 V 2.691905 4.389525 170 V 2.701534 4.314729 171 V 2.754798 4.306954 172 V 2.767471 4.287356 173 V 2.803477 4.638610 174 V 2.888705 4.501833 175 V 2.896789 4.660177 176 V 2.943395 4.756898 177 V 3.132763 4.935454 178 V 3.137579 4.878327 179 V 4.011768 10.923630 180 V 4.124358 10.774079 181 V 4.127734 10.127316 182 V 4.223100 10.317785 183 V 4.288397 10.231927 184 V 4.360770 10.435701 185 V 4.379923 10.329933 186 V 4.448624 10.394588 187 V 4.508998 10.502677 188 V 4.603263 10.567472 189 V 4.870976 11.529752 Total kinetic energy from orbitals= 4.958691990137D+02 Exact polarizability: 113.356 0.001 96.187 -1.772 0.000 95.221 Approx polarizability: 162.474 0.003 175.998 -16.889 0.002 166.125 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 --- -520.9307 -6.3062 -4.6246 -4.3767 -0.0007 -0.0006 Low frequencies --- -0.0005 65.9287 111.4703 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1809048 6.7627443 5.4275637 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 -- -520.9307 65.9185 111.4695 Red. masses -- 7.0570 3.4199 2.2891 Frc consts -- 1.1283 0.0088 0.0168 IR Inten -- 0.5105 0.3416 1.2801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.08 0.00 -0.02 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 8 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 11 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 21 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8425 162.6188 167.8083 Red. masses -- 4.4010 2.6037 4.6485 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 2 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 3 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 8 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 11 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 12 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 19 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 22 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5597 264.5701 391.1656 Red. masses -- 4.1729 4.1079 3.2721 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0748 0.7799 3.5585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 2 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 5 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 8 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 10 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 11 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 20 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5424 549.2849 582.5856 Red. masses -- 3.2819 5.4809 3.8358 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0244 0.0082 1.1307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 2 6 -0.01 0.02 -0.01 0.16 0.21 0.14 0.03 -0.01 0.00 3 6 -0.09 -0.02 0.05 0.08 -0.06 0.16 0.07 0.03 -0.04 4 6 0.23 0.03 -0.08 0.07 -0.18 0.20 -0.12 0.03 0.02 5 6 -0.23 0.03 0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.02 6 6 0.09 -0.02 -0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.04 7 1 -0.13 0.05 -0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 8 1 -0.07 0.03 -0.20 0.17 0.13 0.06 0.06 -0.02 0.16 9 1 0.04 0.00 -0.02 -0.09 -0.07 -0.09 0.04 0.03 0.02 10 1 0.52 0.08 -0.21 0.04 -0.02 0.31 -0.28 0.00 0.09 11 1 -0.52 0.08 0.21 -0.04 -0.02 -0.31 0.28 0.00 -0.09 12 1 -0.04 0.00 0.02 0.09 -0.07 0.09 -0.04 0.03 -0.02 13 1 0.07 0.03 0.20 -0.17 0.13 -0.06 -0.06 -0.02 -0.16 14 1 0.13 0.05 0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 15 6 -0.12 -0.01 0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 16 6 0.12 -0.01 -0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 17 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 18 1 -0.05 -0.05 0.03 -0.01 0.04 0.03 -0.36 0.05 0.34 19 1 0.05 -0.05 -0.03 0.01 0.04 -0.03 0.36 0.05 -0.34 20 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 21 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 -0.01 0.05 -0.02 0.01 0.01 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 0.02 0.01 -0.01 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3799 700.9891 744.5840 Red. masses -- 5.4914 1.1697 6.5750 Frc consts -- 1.1546 0.3387 2.1477 IR Inten -- 2.4038 19.8501 1.5349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 2 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 5 6 0.08 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 7 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 8 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.02 -0.06 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 10 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 11 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 12 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 18 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 19 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 20 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 22 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1918 817.5856 818.3857 Red. masses -- 1.1467 1.6049 1.5522 Frc consts -- 0.4123 0.6321 0.6125 IR Inten -- 15.4302 0.8657 26.6705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 2 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 6 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 7 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 8 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.27 0.08 -0.09 -0.27 -0.01 0.07 0.14 0.05 0.00 11 1 0.27 -0.08 -0.09 0.27 -0.01 -0.07 -0.14 0.05 0.00 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 23 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.6000 849.3889 866.7890 Red. masses -- 1.9906 1.6203 3.8465 Frc consts -- 0.8228 0.6888 1.7027 IR Inten -- 0.6364 1.7936 11.9548 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 2 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 8 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 11 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8630 961.4644 961.7339 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1779 0.7872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 2 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 5 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 7 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 8 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 10 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.53 0.12 -0.32 11 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.0670 1008.1366 1016.8666 Red. masses -- 3.5450 1.7773 5.8227 Frc consts -- 1.9736 1.0642 3.5473 IR Inten -- 62.0812 6.3472 2.2807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 2 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 5 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 8 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 10 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 11 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 14 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 15 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 16 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 17 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 19 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 20 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.20 22 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9499 1051.8536 1072.3079 Red. masses -- 2.8535 2.0157 1.8910 Frc consts -- 1.7662 1.3140 1.2811 IR Inten -- 4.6145 5.3927 82.6879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 2 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 3 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 4 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 5 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 6 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 7 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 8 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 9 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 10 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 11 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 12 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 13 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 14 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 15 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 16 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 17 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 18 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 19 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 20 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 21 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 22 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 23 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1501 1111.3769 1163.9664 Red. masses -- 3.0174 1.7462 1.5060 Frc consts -- 2.0742 1.2707 1.2021 IR Inten -- 1.4066 4.7877 9.4711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 8 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 9 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 10 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 11 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 13 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 16 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 19 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 21 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6511 1191.3287 1198.7969 Red. masses -- 1.1804 1.1627 1.9734 Frc consts -- 0.9810 0.9723 1.6710 IR Inten -- 65.7829 0.0073 234.9871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 5 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 8 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 9 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 10 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 11 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 12 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 15 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 18 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.36 0.35 0.20 19 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.36 -0.35 0.20 20 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 21 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.6156 1233.9278 1290.5973 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3226 4.8243 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 2 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 7 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 8 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 10 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 11 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 15 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 16 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 19 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0001 1324.0245 1370.2938 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5251 9.8498 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 2 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 3 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 7 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 8 1 0.02 -0.07 0.03 -0.13 0.27 -0.13 0.13 -0.29 0.13 9 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 10 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 11 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 12 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 13 1 -0.02 -0.06 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 14 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 15 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 16 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 19 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 20 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1444 1459.5876 1461.2265 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6899 3.5774 IR Inten -- 2.7883 5.4365 58.7184 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 2 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 7 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 8 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 11 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 18 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 20 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5662 1518.1581 1539.0010 Red. masses -- 1.8468 1.0984 1.2157 Frc consts -- 2.3949 1.4916 1.6965 IR Inten -- 9.6858 0.8051 9.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 2 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 5 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 8 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 9 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 10 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 11 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9568 1573.4147 1613.1495 Red. masses -- 2.6775 1.2380 3.8025 Frc consts -- 3.8833 1.8058 5.8301 IR Inten -- 18.6566 1.1480 1.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 0.03 2 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 3 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 0.18 0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 5 6 0.02 -0.18 0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 6 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 8 1 0.06 0.04 0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 9 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 10 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 0.44 0.09 11 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 12 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 14 1 0.31 0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 0.00 -0.13 -0.01 0.01 0.05 0.01 0.01 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 20 1 0.39 0.00 -0.13 0.66 0.00 -0.19 0.00 0.00 0.00 21 1 0.24 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6862 3016.5022 3032.3305 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7451 IR Inten -- 203.6556 36.2104 76.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 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 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 8 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4221 3058.2872 3111.6215 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2510 IR Inten -- 3.7329 54.7707 40.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.04 0.00 -0.05 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 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 8 1 0.36 0.13 -0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.35 0.13 0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.11 -0.20 -0.53 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3569 3163.3333 3182.8150 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0142 2.4046 29.6735 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 5 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 8 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.09 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 10 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 11 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6474 3240.2033 3259.5859 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9026 IR Inten -- 25.2827 0.3595 8.2336 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 16 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 -0.43 0.52 -0.20 0.44 -0.51 19 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.861381806.435911945.96611 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 0.00001 Z -0.02682 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95348 0.99906 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.9 (Joules/Mol) 121.38812 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.84 160.38 189.69 233.97 241.44 (Kelvin) 334.60 380.66 562.80 759.01 790.30 838.21 859.50 1008.57 1071.29 1123.96 1176.32 1177.47 1205.12 1222.08 1247.11 1332.11 1383.33 1383.72 1398.59 1450.48 1463.04 1474.67 1513.38 1542.81 1554.09 1599.02 1674.69 1708.76 1714.05 1724.80 1744.68 1775.34 1856.88 1877.60 1904.97 1971.54 2021.69 2100.02 2102.38 2134.52 2184.29 2214.28 2257.38 2263.79 2320.96 4268.39 4340.07 4362.84 4364.41 4400.19 4476.92 4547.04 4551.33 4579.36 4602.13 4661.92 4689.81 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158441 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332145 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.624 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.092 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.243 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132501D-72 -72.877780 -167.807291 Total V=0 0.125958D+17 16.100226 37.072141 Vib (Bot) 0.278620D-86 -86.554988 -199.300226 Vib (Bot) 1 0.313044D+01 0.495605 1.141173 Vib (Bot) 2 0.183680D+01 0.264062 0.608026 Vib (Bot) 3 0.154556D+01 0.189086 0.435387 Vib (Bot) 4 0.124218D+01 0.094184 0.216867 Vib (Bot) 5 0.120178D+01 0.079826 0.183807 Vib (Bot) 6 0.845963D+00 -0.072649 -0.167280 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458581D+00 -0.338584 -0.779618 Vib (Bot) 9 0.303852D+00 -0.517338 -1.191215 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343679 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.264861D+03 2.423018 5.579205 Vib (V=0) 1 0.367012D+01 0.564680 1.300223 Vib (V=0) 2 0.240364D+01 0.380869 0.876984 Vib (V=0) 3 0.212443D+01 0.327241 0.753501 Vib (V=0) 4 0.183903D+01 0.264589 0.609240 Vib (V=0) 5 0.180165D+01 0.255670 0.588701 Vib (V=0) 6 0.148268D+01 0.171046 0.393849 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117845D+01 0.071312 0.164202 Vib (V=0) 9 0.108509D+01 0.035464 0.081660 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645103D+06 5.809629 13.377165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000427 0.000000684 -0.000001187 2 6 0.000000147 -0.000000348 -0.000001139 3 6 0.000000884 0.000000181 -0.000000686 4 6 -0.000000879 0.000000625 -0.000000390 5 6 -0.000000597 -0.000000283 -0.000000664 6 6 -0.000001279 -0.000000291 -0.000000779 7 1 0.000001923 0.000000096 -0.000000450 8 1 0.000000280 0.000000128 -0.000001247 9 1 0.000000196 -0.000000026 0.000000006 10 1 -0.000001467 -0.000000020 -0.000000085 11 1 -0.000001554 0.000000006 -0.000000086 12 1 0.000000044 -0.000000063 -0.000000315 13 1 0.000000128 0.000000066 -0.000002049 14 1 0.000001166 -0.000000408 -0.000001179 15 6 -0.000001242 -0.000002198 0.000003629 16 6 0.000002440 0.000002467 0.000002828 17 6 -0.000020022 0.000025138 -0.000007940 18 1 -0.000000842 0.000000223 0.000001383 19 1 -0.000000182 0.000000240 0.000000217 20 1 -0.000003640 -0.000000372 0.000001587 21 1 0.000001228 0.000001947 0.000005119 22 8 -0.000000205 -0.000000404 -0.000000298 23 8 0.000023043 -0.000027390 0.000003727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027390 RMS 0.000006029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031056 RMS 0.000002559 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 --- -0.02814 0.00047 0.00209 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10319 0.11072 0.11540 Eigenvalues --- 0.11834 0.12364 0.13156 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26718 0.28149 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32651 Eigenvalues --- 0.32770 0.33124 0.34549 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40527 Eigenvalues --- 0.42060 0.42956 0.43982 Eigenvectors required to have negative eigenvalues: R16 R10 D77 D75 D90 1 0.54416 0.54414 -0.15999 0.15997 0.14214 D84 D53 D34 D22 D10 1 -0.14214 -0.12528 0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 79.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022748 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R2 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R3 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R7 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R11 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34823 0.00000 0.00000 0.00009 0.00009 4.34833 R17 4.42239 0.00000 0.00000 -0.00040 -0.00040 4.42199 R18 4.42189 0.00000 0.00000 0.00010 0.00010 4.42199 R19 2.61426 0.00000 0.00000 -0.00002 -0.00002 2.61425 R20 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R21 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63216 0.00000 0.00000 -0.00003 -0.00003 2.63212 R24 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R26 2.68436 0.00000 0.00000 0.00004 0.00004 2.68440 R27 2.68450 -0.00003 0.00000 -0.00010 -0.00010 2.68440 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A3 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A4 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A5 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A6 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A7 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A9 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A10 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A11 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A12 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A13 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A14 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A15 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 1.69843 0.00000 0.00000 0.00006 0.00006 1.69849 A18 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A19 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A20 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 1.64401 0.00000 0.00000 -0.00007 -0.00007 1.64393 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77299 0.00000 0.00000 0.00013 0.00013 1.77312 A32 1.77322 0.00000 0.00000 -0.00010 -0.00010 1.77312 A33 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A34 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A35 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A36 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A37 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A39 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A42 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A43 1.90153 0.00000 0.00000 0.00003 0.00002 1.90156 A44 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A45 1.93010 0.00000 0.00000 -0.00006 -0.00006 1.93005 A46 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A48 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A50 1.87255 0.00000 0.00000 0.00006 0.00006 1.87260 A51 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A52 1.81532 0.00000 0.00000 0.00009 0.00009 1.81541 A53 1.84713 0.00000 0.00000 0.00008 0.00008 1.84721 A54 1.84709 0.00000 0.00000 0.00012 0.00012 1.84721 D1 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D2 2.09761 0.00000 0.00000 -0.00029 -0.00029 2.09732 D3 -2.16704 0.00000 0.00000 -0.00028 -0.00028 -2.16732 D4 2.16761 0.00000 0.00000 -0.00029 -0.00029 2.16732 D5 -2.01824 0.00000 0.00000 -0.00031 -0.00031 -2.01855 D6 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D7 -2.09702 0.00000 0.00000 -0.00030 -0.00030 -2.09732 D8 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D9 2.01885 0.00000 0.00000 -0.00031 -0.00031 2.01855 D10 -0.55067 0.00000 0.00000 0.00020 0.00020 -0.55047 D11 3.00520 0.00000 0.00000 0.00014 0.00014 3.00534 D12 1.21326 0.00000 0.00000 0.00016 0.00016 1.21342 D13 -2.72563 0.00000 0.00000 0.00020 0.00020 -2.72542 D14 0.83024 0.00000 0.00000 0.00015 0.00015 0.83039 D15 -0.96169 0.00000 0.00000 0.00016 0.00016 -0.96153 D16 1.55788 0.00000 0.00000 0.00021 0.00021 1.55809 D17 -1.16944 0.00000 0.00000 0.00016 0.00016 -1.16928 D18 -2.96137 0.00000 0.00000 0.00017 0.00017 -2.96120 D19 -1.57358 0.00000 0.00000 -0.00013 -0.00013 -1.57371 D20 0.61993 0.00000 0.00000 -0.00014 -0.00014 0.61980 D21 2.64969 0.00000 0.00000 -0.00013 -0.00013 2.64956 D22 0.55026 0.00000 0.00000 0.00022 0.00022 0.55048 D23 -3.00549 0.00000 0.00000 0.00015 0.00015 -3.00534 D24 -1.21356 0.00000 0.00000 0.00014 0.00014 -1.21342 D25 -1.55832 0.00000 0.00000 0.00023 0.00023 -1.55809 D26 1.16912 0.00000 0.00000 0.00017 0.00017 1.16928 D27 2.96105 0.00000 0.00000 0.00015 0.00015 2.96120 D28 2.72520 0.00000 0.00000 0.00022 0.00022 2.72543 D29 -0.83055 0.00000 0.00000 0.00016 0.00016 -0.83039 D30 0.96139 0.00000 0.00000 0.00014 0.00014 0.96153 D31 1.57385 0.00000 0.00000 -0.00014 -0.00014 1.57371 D32 -0.61965 0.00000 0.00000 -0.00015 -0.00015 -0.61980 D33 -2.64942 0.00000 0.00000 -0.00014 -0.00014 -2.64956 D34 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D35 2.81025 0.00000 0.00000 -0.00006 -0.00006 2.81018 D36 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D37 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D38 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D39 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D40 1.12695 0.00000 0.00000 0.00011 0.00011 1.12706 D41 -1.11987 0.00000 0.00000 0.00012 0.00012 -1.11975 D42 3.12487 0.00000 0.00000 0.00015 0.00015 3.12502 D43 -0.99663 0.00000 0.00000 0.00012 0.00012 -0.99651 D44 3.03973 0.00000 0.00000 0.00014 0.00014 3.03987 D45 1.00128 0.00000 0.00000 0.00017 0.00017 1.00145 D46 -3.11077 0.00000 0.00000 0.00012 0.00012 -3.11066 D47 0.92559 0.00000 0.00000 0.00013 0.00013 0.92572 D48 -1.11286 0.00000 0.00000 0.00016 0.00016 -1.11270 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 -2.89293 0.00000 0.00000 -0.00005 -0.00005 -2.89298 D51 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D52 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D53 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D54 -2.98727 0.00000 0.00000 0.00003 0.00003 -2.98724 D55 -1.15240 0.00000 0.00000 0.00005 0.00005 -1.15234 D56 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D57 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D58 1.73964 0.00000 0.00000 0.00006 0.00006 1.73970 D59 -1.12714 0.00000 0.00000 0.00008 0.00008 -1.12706 D60 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D61 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D62 0.99641 0.00000 0.00000 0.00010 0.00010 0.99651 D63 -3.03995 0.00000 0.00000 0.00009 0.00009 -3.03987 D64 -1.00149 0.00000 0.00000 0.00005 0.00005 -1.00145 D65 3.11055 0.00000 0.00000 0.00010 0.00010 3.11066 D66 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D67 1.11265 0.00000 0.00000 0.00005 0.00005 1.11270 D68 0.34122 0.00000 0.00000 0.00027 0.00027 0.34149 D69 -0.34175 0.00000 0.00000 0.00026 0.00026 -0.34149 D70 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D71 1.77295 0.00000 0.00000 -0.00010 -0.00010 1.77285 D72 -1.91777 0.00000 0.00000 -0.00017 -0.00017 -1.91794 D73 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.59246 0.00000 0.00000 -0.00007 -0.00007 2.59240 D76 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D77 -2.59242 0.00000 0.00000 0.00003 0.00003 -2.59239 D78 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D79 -0.64744 0.00000 0.00000 -0.00014 -0.00014 -0.64757 D80 1.28062 0.00000 0.00000 -0.00021 -0.00021 1.28041 D81 -2.44510 0.00000 0.00000 -0.00023 -0.00023 -2.44533 D82 2.16107 0.00000 0.00000 -0.00041 -0.00041 2.16065 D83 0.18762 0.00000 0.00000 -0.00046 -0.00046 0.18717 D84 -2.47129 0.00000 0.00000 -0.00045 -0.00045 -2.47174 D85 0.64769 0.00000 0.00000 -0.00012 -0.00012 0.64757 D86 -1.28027 0.00000 0.00000 -0.00015 -0.00015 -1.28041 D87 2.44541 0.00000 0.00000 -0.00009 -0.00009 2.44533 D88 -2.16115 0.00000 0.00000 0.00050 0.00050 -2.16065 D89 -0.18770 0.00000 0.00000 0.00053 0.00053 -0.18717 D90 2.47127 0.00000 0.00000 0.00047 0.00047 2.47174 D91 2.37683 0.00000 0.00000 -0.00079 -0.00079 2.37604 D92 -1.78237 0.00000 0.00000 -0.00088 -0.00088 -1.78325 D93 0.30225 0.00000 0.00000 -0.00081 -0.00081 0.30144 D94 -2.37683 0.00000 0.00000 0.00079 0.00079 -2.37604 D95 1.78240 0.00000 0.00000 0.00084 0.00084 1.78325 D96 -0.30223 0.00000 0.00000 0.00079 0.00079 -0.30144 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-8.553881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0987 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3011 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,15) 2.301 -DE/DX = 0.0 ! ! R17 R(7,18) 2.3402 -DE/DX = 0.0 ! ! R18 R(14,19) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0936 -DE/DX = 0.0 ! ! R25 R(17,21) 1.1045 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.9625 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1841 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1656 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.057 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3242 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8255 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.1843 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.9629 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.0588 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.1643 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.3233 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6708 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.948 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1891 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.0007 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.313 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.482 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5416 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1305 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7618 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5409 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7619 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1313 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6673 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.9489 -DE/DX = 0.0 ! ! A27 A(1,6,15) 94.1946 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0007 -DE/DX = 0.0 ! ! A29 A(5,6,15) 97.3164 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.4793 -DE/DX = 0.0 ! ! A31 A(1,7,18) 101.5848 -DE/DX = 0.0 ! ! A32 A(2,14,19) 101.5979 -DE/DX = 0.0 ! ! A33 A(6,15,16) 107.051 -DE/DX = 0.0 ! ! A34 A(6,15,18) 88.5865 -DE/DX = 0.0 ! ! A35 A(6,15,23) 102.2566 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2464 -DE/DX = 0.0 ! ! A37 A(16,15,23) 108.9509 -DE/DX = 0.0 ! ! A38 A(18,15,23) 116.4636 -DE/DX = 0.0 ! ! A39 A(3,16,15) 107.0497 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5811 -DE/DX = 0.0 ! ! A41 A(3,16,22) 102.2621 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2487 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9497 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4637 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5868 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.563 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.5608 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8899 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8891 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.289 -DE/DX = 0.0 ! ! A51 A(7,18,15) 104.0155 -DE/DX = 0.0 ! ! A52 A(14,19,16) 104.0102 -DE/DX = 0.0 ! ! A53 A(16,22,17) 105.8328 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8303 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0155 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.184 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -124.162 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 124.1946 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6369 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0171 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.1507 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0178 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6718 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -31.5512 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 172.1851 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 69.5149 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -156.167 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 47.5693 -DE/DX = 0.0 ! ! D15 D(7,1,6,15) -55.1008 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 89.26 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -67.0037 -DE/DX = 0.0 ! ! D18 D(13,1,6,15) -169.6738 -DE/DX = 0.0 ! ! D19 D(2,1,7,18) -90.1597 -DE/DX = 0.0 ! ! D20 D(6,1,7,18) 35.5196 -DE/DX = 0.0 ! ! D21 D(13,1,7,18) 151.8158 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 31.5275 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) -172.202 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) -69.5318 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -89.2851 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 66.9854 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) 169.6556 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 156.1427 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -47.5868 -DE/DX = 0.0 ! ! D30 D(14,2,3,16) 55.0833 -DE/DX = 0.0 ! ! D31 D(1,2,14,19) 90.1751 -DE/DX = 0.0 ! ! D32 D(3,2,14,19) -35.5033 -DE/DX = 0.0 ! ! D33 D(8,2,14,19) -151.8005 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.2839 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 161.0153 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 171.1553 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 5.4546 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) 66.0237 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) -99.677 -DE/DX = 0.0 ! ! D40 D(2,3,16,15) 64.5697 -DE/DX = 0.0 ! ! D41 D(2,3,16,19) -64.1637 -DE/DX = 0.0 ! ! D42 D(2,3,16,22) 179.0419 -DE/DX = 0.0 ! ! D43 D(4,3,16,15) -57.1029 -DE/DX = 0.0 ! ! D44 D(4,3,16,19) 174.1637 -DE/DX = 0.0 ! ! D45 D(4,3,16,22) 57.3693 -DE/DX = 0.0 ! ! D46 D(9,3,16,15) -178.2341 -DE/DX = 0.0 ! ! D47 D(9,3,16,19) 53.0324 -DE/DX = 0.0 ! ! D48 D(9,3,16,22) -63.762 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -165.7528 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 165.7574 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.002 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.288 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -171.158 -DE/DX = 0.0 ! ! D55 D(4,5,6,15) -66.0275 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -161.0107 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) -5.4567 -DE/DX = 0.0 ! ! D58 D(11,5,6,15) 99.6739 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) -64.5805 -DE/DX = 0.0 ! ! D60 D(1,6,15,18) 64.1528 -DE/DX = 0.0 ! ! D61 D(1,6,15,23) -179.0521 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) 57.0901 -DE/DX = 0.0 ! ! D63 D(5,6,15,18) -174.1766 -DE/DX = 0.0 ! ! D64 D(5,6,15,23) -57.3814 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.2216 -DE/DX = 0.0 ! ! D66 D(12,6,15,18) -53.045 -DE/DX = 0.0 ! ! D67 D(12,6,15,23) 63.7501 -DE/DX = 0.0 ! ! D68 D(1,7,18,15) 19.5507 -DE/DX = 0.0 ! ! D69 D(2,14,19,16) -19.5806 -DE/DX = 0.0 ! ! D70 D(6,15,16,3) 0.0074 -DE/DX = 0.0 ! ! D71 D(6,15,16,19) 101.5827 -DE/DX = 0.0 ! ! D72 D(6,15,16,22) -109.8801 -DE/DX = 0.0 ! ! D73 D(18,15,16,3) -101.5753 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D75 D(18,15,16,22) 148.5373 -DE/DX = 0.0 ! ! D76 D(23,15,16,3) 109.8897 -DE/DX = 0.0 ! ! D77 D(23,15,16,19) -148.535 -DE/DX = 0.0 ! ! D78 D(23,15,16,22) 0.0022 -DE/DX = 0.0 ! ! D79 D(6,15,18,7) -37.0953 -DE/DX = 0.0 ! ! D80 D(16,15,18,7) 73.3739 -DE/DX = 0.0 ! ! D81 D(23,15,18,7) -140.0939 -DE/DX = 0.0 ! ! D82 D(6,15,23,17) 123.82 -DE/DX = 0.0 ! ! D83 D(16,15,23,17) 10.7501 -DE/DX = 0.0 ! ! D84 D(18,15,23,17) -141.5947 -DE/DX = 0.0 ! ! D85 D(3,16,19,14) 37.1099 -DE/DX = 0.0 ! ! D86 D(15,16,19,14) -73.3538 -DE/DX = 0.0 ! ! D87 D(22,16,19,14) 140.1119 -DE/DX = 0.0 ! ! D88 D(3,16,22,17) -123.8248 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -10.7543 -DE/DX = 0.0 ! ! D90 D(19,16,22,17) 141.5933 -DE/DX = 0.0 ! ! D91 D(20,17,22,16) 136.1822 -DE/DX = 0.0 ! ! D92 D(21,17,22,16) -102.1221 -DE/DX = 0.0 ! ! D93 D(23,17,22,16) 17.3179 -DE/DX = 0.0 ! ! D94 D(20,17,23,15) -136.1821 -DE/DX = 0.0 ! ! D95 D(21,17,23,15) 102.1243 -DE/DX = 0.0 ! ! 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A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 37 minutes 25.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Jan 27 11:21:24 2017.