Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10024795/Gau-4550.inp" -scrdir="/home/scan-user-1/run/10024795/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4551. 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 18-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3471181.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.02285 0.76562 -0.72338 C -1.22046 1.38752 0.1693 C -1.2758 -1.38404 0.09773 C -2.05024 -0.6853 -0.76133 H -2.54029 1.30263 -1.51277 H -1.04476 2.46312 0.12777 H -1.13993 -2.46133 -0.00304 H -2.58742 -1.16005 -1.5772 C -0.76168 -0.81146 1.38776 H 0.25092 -1.21509 1.59885 H -1.41068 -1.19391 2.20476 C -0.74004 0.72818 1.43128 H 0.2797 1.08989 1.67887 H -1.39094 1.08247 2.25952 C 0.72897 -0.65468 -1.02631 C 0.73764 0.70185 -0.99237 O 1.74902 -1.16853 -0.19822 H 0.28831 -1.41537 -1.63389 H 0.32041 1.49621 -1.57359 O 1.76793 1.15979 -0.14322 C 2.44364 -0.02256 0.36888 H 2.32845 -0.04728 1.45956 H 3.4755 -0.0221 -0.00664 Add virtual bond connecting atoms C15 and C3 Dist= 4.56D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.49D+00. Add virtual bond connecting atoms O17 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H18 and C3 Dist= 4.41D+00. Add virtual bond connecting atoms H18 and H7 Dist= 4.55D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4517 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5027 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3778 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3513 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5021 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.4113 calculate D2E/DX2 analytically ! ! R11 R(3,18) 2.3336 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0861 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.407 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1103 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5404 calculate D2E/DX2 analytically ! ! R17 R(10,17) 2.3401 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.11 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1114 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.357 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4108 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0686 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0691 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4551 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4549 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.2269 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.3668 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.7919 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.613 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 122.8513 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 91.9212 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 114.4053 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 97.6503 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 91.1738 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.5665 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 123.0264 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 91.36 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 85.3733 calculate D2E/DX2 analytically ! ! A14 A(7,3,9) 114.4117 calculate D2E/DX2 analytically ! ! A15 A(7,3,15) 98.7511 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 90.0273 calculate D2E/DX2 analytically ! ! A17 A(9,3,18) 114.3916 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 119.3 calculate D2E/DX2 analytically ! ! A19 A(1,4,8) 117.7663 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 122.3436 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 109.6845 calculate D2E/DX2 analytically ! ! A22 A(3,9,11) 107.4761 calculate D2E/DX2 analytically ! ! A23 A(3,9,12) 114.2091 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 105.5291 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 110.1917 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.3545 calculate D2E/DX2 analytically ! ! A27 A(9,10,17) 115.5064 calculate D2E/DX2 analytically ! ! A28 A(2,12,9) 114.2259 calculate D2E/DX2 analytically ! ! A29 A(2,12,13) 109.7586 calculate D2E/DX2 analytically ! ! A30 A(2,12,14) 107.3818 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 110.177 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 109.357 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 105.5422 calculate D2E/DX2 analytically ! ! A34 A(3,15,16) 107.2187 calculate D2E/DX2 analytically ! ! A35 A(3,15,17) 102.5533 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 110.1701 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 136.7566 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 111.8768 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.1716 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 74.3327 calculate D2E/DX2 analytically ! ! A41 A(2,16,20) 102.3355 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 136.6103 calculate D2E/DX2 analytically ! ! A43 A(15,16,20) 110.1233 calculate D2E/DX2 analytically ! ! A44 A(19,16,20) 111.77 calculate D2E/DX2 analytically ! ! A45 A(10,17,15) 89.7209 calculate D2E/DX2 analytically ! ! A46 A(10,17,21) 91.2596 calculate D2E/DX2 analytically ! ! A47 A(15,17,21) 106.6824 calculate D2E/DX2 analytically ! ! A48 A(7,18,15) 99.7174 calculate D2E/DX2 analytically ! ! A49 A(16,20,21) 106.6844 calculate D2E/DX2 analytically ! ! A50 A(17,21,20) 106.3278 calculate D2E/DX2 analytically ! ! A51 A(17,21,22) 108.639 calculate D2E/DX2 analytically ! ! A52 A(17,21,23) 108.3989 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.6317 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.4044 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 116.0202 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.9525 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -22.8858 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 69.754 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.8587 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 166.303 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -101.0571 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.1397 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -171.2625 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.3698 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0324 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) 22.1817 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 146.4813 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -99.265 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) -169.8115 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -45.5118 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 68.7418 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) -70.8648 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) 53.4349 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) 167.6885 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -59.1193 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 75.5718 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -174.9796 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 178.6257 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -46.6833 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,20) 62.7654 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) 63.8076 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) -161.5014 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) -52.0528 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -169.7878 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 1.2041 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 22.2687 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) -166.7395 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.6481 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 102.3437 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,1) -93.9349 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,8) 77.0569 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,10) -145.1599 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,11) 100.589 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,12) -20.9116 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,10) 46.1106 calculate D2E/DX2 analytically ! ! D41 D(7,3,9,11) -68.1405 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,12) 170.3589 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,10) -53.52 calculate D2E/DX2 analytically ! ! D44 D(15,3,9,11) -167.7712 calculate D2E/DX2 analytically ! ! D45 D(15,3,9,12) 70.7282 calculate D2E/DX2 analytically ! ! D46 D(18,3,9,10) -44.2578 calculate D2E/DX2 analytically ! ! D47 D(18,3,9,11) -158.509 calculate D2E/DX2 analytically ! ! D48 D(18,3,9,12) 79.9904 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) 58.1166 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 174.1463 calculate D2E/DX2 analytically ! ! D51 D(7,3,15,16) -179.644 calculate D2E/DX2 analytically ! ! D52 D(7,3,15,17) -63.6144 calculate D2E/DX2 analytically ! ! D53 D(9,3,15,16) -64.9211 calculate D2E/DX2 analytically ! ! D54 D(9,3,15,17) 51.1086 calculate D2E/DX2 analytically ! ! D55 D(15,7,18,3) -45.9773 calculate D2E/DX2 analytically ! ! D56 D(3,9,10,17) 47.1553 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,17) 162.6507 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,17) -79.4005 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,2) -0.7416 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,13) -124.8175 calculate D2E/DX2 analytically ! ! D61 D(3,9,12,14) 119.6091 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,2) 123.235 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,13) -0.8408 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,14) -116.4143 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,2) -121.2004 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,13) 114.7237 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,14) -0.8497 calculate D2E/DX2 analytically ! ! D68 D(9,10,17,15) -2.9819 calculate D2E/DX2 analytically ! ! D69 D(9,10,17,21) 103.6984 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) 0.519 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -84.6298 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,20) 111.0898 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,2) -110.3513 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,19) 164.4999 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,20) 0.2195 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,2) 83.7197 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,19) -1.4291 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,20) -165.7095 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,10) -23.4899 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,21) -114.7212 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,10) 90.3936 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,21) -0.8377 calculate D2E/DX2 analytically ! ! D83 D(18,15,17,10) -99.9464 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,21) 168.8223 calculate D2E/DX2 analytically ! ! D85 D(16,15,18,7) -116.2153 calculate D2E/DX2 analytically ! ! D86 D(17,15,18,7) 78.0211 calculate D2E/DX2 analytically ! ! D87 D(2,16,20,21) 114.1943 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,21) 0.4917 calculate D2E/DX2 analytically ! ! D89 D(19,16,20,21) -167.9473 calculate D2E/DX2 analytically ! ! D90 D(10,17,21,20) -88.9826 calculate D2E/DX2 analytically ! ! D91 D(10,17,21,22) 27.7705 calculate D2E/DX2 analytically ! ! D92 D(10,17,21,23) 154.648 calculate D2E/DX2 analytically ! ! D93 D(15,17,21,20) 1.1035 calculate D2E/DX2 analytically ! ! D94 D(15,17,21,22) 117.8566 calculate D2E/DX2 analytically ! ! D95 D(15,17,21,23) -115.2659 calculate D2E/DX2 analytically ! ! D96 D(16,20,21,17) -0.9782 calculate D2E/DX2 analytically ! ! D97 D(16,20,21,22) -117.7361 calculate D2E/DX2 analytically ! ! D98 D(16,20,21,23) 115.3876 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 -2.022855 0.765616 -0.723377 2 6 0 -1.220457 1.387524 0.169297 3 6 0 -1.275799 -1.384039 0.097730 4 6 0 -2.050244 -0.685303 -0.761334 5 1 0 -2.540286 1.302630 -1.512774 6 1 0 -1.044757 2.463115 0.127774 7 1 0 -1.139927 -2.461332 -0.003044 8 1 0 -2.587422 -1.160052 -1.577196 9 6 0 -0.761677 -0.811455 1.387756 10 1 0 0.250924 -1.215089 1.598847 11 1 0 -1.410680 -1.193907 2.204755 12 6 0 -0.740040 0.728177 1.431278 13 1 0 0.279702 1.089887 1.678868 14 1 0 -1.390944 1.082468 2.259521 15 6 0 0.728972 -0.654681 -1.026310 16 6 0 0.737640 0.701848 -0.992365 17 8 0 1.749024 -1.168529 -0.198219 18 1 0 0.288309 -1.415369 -1.633889 19 1 0 0.320408 1.496209 -1.573588 20 8 0 1.767933 1.159785 -0.143217 21 6 0 2.443639 -0.022559 0.368876 22 1 0 2.328446 -0.047276 1.459561 23 1 0 3.475497 -0.022101 -0.006643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.419365 2.773039 0.000000 4 C 1.451674 2.418932 1.351291 0.000000 5 H 1.085940 2.139747 3.377994 2.180982 0.000000 6 H 2.136033 1.090638 3.854203 3.422580 2.504941 7 H 3.422227 3.853554 1.090494 2.134938 4.290420 8 H 2.180812 3.377717 2.139136 1.086084 2.463975 9 C 2.921405 2.555510 1.502112 2.508965 4.005731 10 H 3.806046 3.313936 2.147738 3.338638 4.879749 11 H 3.576094 3.292880 2.119881 3.076590 4.618304 12 C 2.507898 1.502709 2.554769 2.919265 3.498332 13 H 3.343307 2.148923 3.322633 3.812418 4.264290 14 H 3.065516 2.119236 3.281807 3.561637 3.949641 15 C 3.111521 3.065999 2.411335 2.791987 3.841323 16 C 2.774302 2.377762 3.097284 3.122477 3.372916 17 O 4.271274 3.935263 3.046898 3.871052 5.121803 18 H 3.305633 3.658424 2.333649 2.600611 3.924683 19 H 2.597596 2.328889 3.692832 3.322460 2.867881 20 O 3.855130 3.013305 3.974091 4.285428 4.522924 21 C 4.665169 3.931128 3.970059 4.680982 5.489649 22 H 4.935568 4.039572 4.078247 4.950998 5.861875 23 H 5.600543 4.906117 4.943742 5.616334 6.341371 6 7 8 9 10 6 H 0.000000 7 H 4.927104 0.000000 8 H 4.291163 2.503303 0.000000 9 C 3.520014 2.190774 3.499401 0.000000 10 H 4.167977 2.460415 4.259869 1.110334 0.000000 11 H 4.221559 2.560088 3.960937 1.111288 1.768757 12 C 2.191343 3.519965 4.003641 1.540399 2.187778 13 H 2.458829 4.177958 4.887185 2.187308 2.306544 14 H 2.563275 4.211974 4.602266 2.177819 2.900170 15 C 3.768113 2.793536 3.399609 2.841536 2.726543 16 C 2.744761 3.809163 3.855481 3.194216 3.259742 17 O 4.593509 3.171036 4.550430 2.991060 2.340068 18 H 4.463537 2.406980 2.887599 3.255383 3.239150 19 H 2.386046 4.501257 3.938427 3.907145 4.173764 20 O 3.111805 4.646266 5.138780 3.553673 3.313024 21 C 4.290176 4.350619 5.512954 3.454638 2.782617 22 H 4.410694 4.471744 5.884379 3.184020 2.387318 23 H 5.160142 5.220345 6.365576 4.530019 3.794561 11 12 13 14 15 11 H 0.000000 12 C 2.177712 0.000000 13 H 2.889578 1.109959 0.000000 14 H 2.277119 1.111389 1.768692 0.000000 15 C 3.912628 3.179628 3.250131 4.278833 0.000000 16 C 4.293104 2.838710 2.737840 3.905189 1.356981 17 O 3.969718 3.528200 3.283718 4.578960 1.410773 18 H 4.203665 3.879116 4.153401 4.921150 1.068636 19 H 4.950683 3.277750 3.277991 4.218131 2.256716 20 O 4.599611 2.992532 2.353659 3.969588 2.269709 21 C 4.426995 3.439203 2.763374 4.415841 2.299175 22 H 3.981349 3.165080 2.353420 3.968642 3.017750 23 H 5.489821 4.516778 3.780287 5.480677 2.997212 16 17 18 19 20 16 C 0.000000 17 O 2.269774 0.000000 18 H 2.257445 2.062951 0.000000 19 H 1.069071 3.321658 2.912379 0.000000 20 O 1.411475 2.329040 3.323072 2.062637 0.000000 21 C 2.299603 1.455106 3.255217 3.253910 1.454907 22 H 3.017249 2.083548 3.950098 3.951526 2.083283 23 H 2.998602 2.081275 3.840220 3.836036 2.081173 21 22 23 21 C 0.000000 22 H 1.097030 0.000000 23 H 1.098065 1.861750 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 -2.022855 0.765616 -0.723377 2 6 0 -1.220457 1.387524 0.169297 3 6 0 -1.275799 -1.384039 0.097730 4 6 0 -2.050244 -0.685303 -0.761334 5 1 0 -2.540286 1.302630 -1.512774 6 1 0 -1.044757 2.463115 0.127774 7 1 0 -1.139927 -2.461332 -0.003044 8 1 0 -2.587422 -1.160052 -1.577196 9 6 0 -0.761677 -0.811455 1.387756 10 1 0 0.250924 -1.215089 1.598847 11 1 0 -1.410680 -1.193907 2.204755 12 6 0 -0.740040 0.728177 1.431278 13 1 0 0.279702 1.089887 1.678868 14 1 0 -1.390944 1.082468 2.259521 15 6 0 0.728972 -0.654681 -1.026310 16 6 0 0.737640 0.701848 -0.992365 17 8 0 1.749024 -1.168529 -0.198219 18 1 0 0.288309 -1.415369 -1.633889 19 1 0 0.320408 1.496209 -1.573588 20 8 0 1.767933 1.159785 -0.143217 21 6 0 2.443639 -0.022559 0.368876 22 1 0 2.328446 -0.047276 1.459561 23 1 0 3.475497 -0.022101 -0.006643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8842135 1.0367033 0.9646773 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.822642016469 1.446804427657 -1.366984651283 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 -3.822642016469 1.446804427657 -1.366984651283 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 -3.822642016469 1.446804427657 -1.366984651283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.822642016469 1.446804427657 -1.366984651283 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.306329595575 2.622040290317 0.319924734665 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 -2.306329595575 2.622040290317 0.319924734665 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 -2.306329595575 2.622040290317 0.319924734665 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.306329595575 2.622040290317 0.319924734665 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.410910602270 -2.615454744054 0.184682704513 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 -2.410910602270 -2.615454744054 0.184682704513 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 -2.410910602270 -2.615454744054 0.184682704513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.410910602270 -2.615454744054 0.184682704513 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.874399611948 -1.295035125488 -1.438712986109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.874399611948 -1.295035125488 -1.438712986109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.874399611948 -1.295035125488 -1.438712986109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.874399611948 -1.295035125488 -1.438712986109 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.800444941170 2.461613776679 -2.858728791404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.800444941170 2.461613776679 -2.858728791404 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.974304798222 4.654612725067 0.241457636449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.974304798222 4.654612725067 0.241457636449 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.154149648815 -4.651243468293 -0.005752556803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.154149648815 -4.651243468293 -0.005752556803 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.889518879397 -2.192180759398 -2.980468728337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.889518879397 -2.192180759398 -2.980468728337 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.439360868199 -1.533427755737 2.622478548814 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 C9 Shell 26 SP 3 bf 70 - 73 -1.439360868199 -1.533427755737 2.622478548814 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 C9 Shell 27 SP 1 bf 74 - 77 -1.439360868199 -1.533427755737 2.622478548814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.439360868199 -1.533427755737 2.622478548814 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.474177735282 -2.296185394395 3.021382727931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.474177735282 -2.296185394395 3.021382727931 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.665798767683 -2.256157345514 4.166382909656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.665798767683 -2.256157345514 4.166382909656 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.398472984381 1.376055071383 2.704723209570 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 C12 Shell 34 SP 3 bf 89 - 92 -1.398472984381 1.376055071383 2.704723209570 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 C12 Shell 35 SP 1 bf 93 - 96 -1.398472984381 1.376055071383 2.704723209570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.398472984381 1.376055071383 2.704723209570 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.528560093507 2.059587990732 3.172600502811 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 0.528560093507 2.059587990732 3.172600502811 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.628503310913 2.045567981778 4.269875651049 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 -2.628503310913 2.045567981778 4.269875651049 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.377557489789 -1.237167714296 -1.939445057896 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 1.377557489789 -1.237167714296 -1.939445057896 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 1.377557489789 -1.237167714296 -1.939445057896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.377557489789 -1.237167714296 -1.939445057896 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.393937529723 1.326300587700 -1.875298304315 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 1.393937529723 1.326300587700 -1.875298304315 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 1.393937529723 1.326300587700 -1.875298304315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.393937529723 1.326300587700 -1.875298304315 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.305176451314 -2.208199628380 -0.374579854789 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 O17 Shell 50 SP 3 bf 138 - 141 3.305176451314 -2.208199628380 -0.374579854789 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 O17 Shell 51 SP 1 bf 142 - 145 3.305176451314 -2.208199628380 -0.374579854789 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.305176451314 -2.208199628380 -0.374579854789 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.544825162438 -2.674659741363 -3.087602971989 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 0.544825162438 -2.674659741363 -3.087602971989 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.605483253666 2.827425295685 -2.973650596450 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 0.605483253666 2.827425295685 -2.973650596450 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.340909100506 2.191676184464 -0.270641138028 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 O20 Shell 58 SP 3 bf 157 - 160 3.340909100506 2.191676184464 -0.270641138028 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 O20 Shell 59 SP 1 bf 161 - 164 3.340909100506 2.191676184464 -0.270641138028 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.340909100506 2.191676184464 -0.270641138028 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.617808479404 -0.042630117504 0.697074386540 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 C21 Shell 62 SP 3 bf 172 - 175 4.617808479404 -0.042630117504 0.697074386540 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 C21 Shell 63 SP 1 bf 176 - 179 4.617808479404 -0.042630117504 0.697074386540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.617808479404 -0.042630117504 0.697074386540 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.400125258914 -0.089338487348 2.758170333786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.400125258914 -0.089338487348 2.758170333786 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.567737507396 -0.041764542164 -0.012553681155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.567737507396 -0.041764542164 -0.012553681155 0.1612777588D+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 652.1580756731 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= 8.85D-04 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) = -500.479444356 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0092 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= 1.16D-01 1.17D-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= 1.43D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-07 6.23D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-10 1.72D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-13 7.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 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 -- -19.17133 -19.17104 -10.29391 -10.23042 -10.22943 Alpha occ. eigenvalues -- -10.18413 -10.18364 -10.18132 -10.18100 -10.16967 Alpha occ. eigenvalues -- -10.16907 -1.08810 -0.99836 -0.83232 -0.76091 Alpha occ. eigenvalues -- -0.73680 -0.73436 -0.64244 -0.61227 -0.60518 Alpha occ. eigenvalues -- -0.58557 -0.52935 -0.50942 -0.49647 -0.46879 Alpha occ. eigenvalues -- -0.44315 -0.44186 -0.43488 -0.41523 -0.40631 Alpha occ. eigenvalues -- -0.38772 -0.38079 -0.37071 -0.35289 -0.34714 Alpha occ. eigenvalues -- -0.32750 -0.31698 -0.31687 -0.28740 -0.19820 Alpha occ. eigenvalues -- -0.18172 Alpha virt. eigenvalues -- -0.01364 0.03263 0.07929 0.10819 0.10977 Alpha virt. eigenvalues -- 0.11765 0.12216 0.12884 0.13450 0.14799 Alpha virt. eigenvalues -- 0.16201 0.16724 0.17321 0.19043 0.19247 Alpha virt. eigenvalues -- 0.20126 0.22371 0.23756 0.24886 0.25138 Alpha virt. eigenvalues -- 0.29150 0.33398 0.33747 0.38356 0.44773 Alpha virt. eigenvalues -- 0.46566 0.48515 0.51047 0.51080 0.53667 Alpha virt. eigenvalues -- 0.54288 0.54326 0.55479 0.56003 0.57946 Alpha virt. eigenvalues -- 0.59912 0.61800 0.64939 0.66523 0.67025 Alpha virt. eigenvalues -- 0.69444 0.69847 0.71658 0.74212 0.75139 Alpha virt. eigenvalues -- 0.77112 0.80504 0.81448 0.81621 0.83468 Alpha virt. eigenvalues -- 0.84938 0.85374 0.86223 0.87799 0.88489 Alpha virt. eigenvalues -- 0.88880 0.89558 0.89794 0.90650 0.93497 Alpha virt. eigenvalues -- 0.94765 0.95001 0.98124 1.02705 1.02971 Alpha virt. eigenvalues -- 1.05533 1.07039 1.11185 1.13777 1.15682 Alpha virt. eigenvalues -- 1.15819 1.19720 1.24084 1.25727 1.27440 Alpha virt. eigenvalues -- 1.35771 1.37473 1.37708 1.42480 1.42817 Alpha virt. eigenvalues -- 1.48031 1.48254 1.51685 1.52086 1.58423 Alpha virt. eigenvalues -- 1.59994 1.66240 1.67546 1.72451 1.76771 Alpha virt. eigenvalues -- 1.77042 1.80548 1.86715 1.87150 1.87987 Alpha virt. eigenvalues -- 1.92575 1.92831 1.93866 1.96862 1.97264 Alpha virt. eigenvalues -- 1.99734 2.00560 2.00924 2.05200 2.07978 Alpha virt. eigenvalues -- 2.11017 2.13063 2.18445 2.19367 2.22232 Alpha virt. eigenvalues -- 2.23746 2.25048 2.26799 2.30483 2.34474 Alpha virt. eigenvalues -- 2.36562 2.40736 2.42450 2.44037 2.46232 Alpha virt. eigenvalues -- 2.48278 2.51526 2.53361 2.60590 2.65914 Alpha virt. eigenvalues -- 2.66845 2.67313 2.69397 2.72189 2.73099 Alpha virt. eigenvalues -- 2.75402 2.85416 2.85587 2.90380 2.97038 Alpha virt. eigenvalues -- 3.12993 3.19781 4.01040 4.12204 4.13656 Alpha virt. eigenvalues -- 4.23136 4.27716 4.36423 4.37531 4.43848 Alpha virt. eigenvalues -- 4.46534 4.65957 4.84932 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17133 -19.17104 -10.29391 -10.23042 -10.22943 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00011 0.00002 2 2S -0.00004 0.00012 -0.00007 -0.00016 0.00006 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00002 4 2PY -0.00002 -0.00001 0.00004 0.00004 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00002 0.00001 6 3S 0.00059 -0.00139 0.00042 0.00000 0.00082 7 3PX 0.00024 -0.00051 0.00027 -0.00014 0.00043 8 3PY -0.00026 0.00011 -0.00022 0.00004 0.00001 9 3PZ 0.00023 -0.00041 0.00022 -0.00033 0.00061 10 4XX -0.00001 0.00001 -0.00001 -0.00005 0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00008 0.00002 12 4ZZ -0.00001 0.00003 -0.00003 -0.00010 0.00001 13 4XY 0.00000 0.00000 -0.00001 0.00001 0.00001 14 4XZ 0.00000 -0.00003 0.00001 -0.00001 -0.00001 15 4YZ 0.00000 -0.00001 -0.00001 0.00008 -0.00004 16 2 C 1S 0.00001 -0.00003 0.00004 -0.00022 0.00020 17 2S 0.00004 -0.00018 0.00012 -0.00065 0.00062 18 2PX 0.00001 0.00003 0.00004 -0.00012 0.00005 19 2PY 0.00001 0.00001 -0.00006 0.00013 -0.00011 20 2PZ 0.00001 0.00001 0.00001 -0.00005 0.00007 21 3S -0.00058 0.00152 -0.00087 0.00250 -0.00278 22 3PX -0.00006 -0.00013 -0.00014 0.00083 -0.00028 23 3PY 0.00030 -0.00069 0.00072 -0.00065 0.00100 24 3PZ -0.00011 -0.00026 -0.00015 -0.00011 0.00019 25 4XX 0.00000 0.00001 0.00005 -0.00010 0.00013 26 4YY 0.00000 -0.00002 0.00003 -0.00028 0.00019 27 4ZZ 0.00001 -0.00001 0.00005 -0.00017 0.00014 28 4XY 0.00000 0.00001 0.00002 -0.00009 0.00006 29 4XZ -0.00001 0.00002 -0.00003 -0.00012 0.00007 30 4YZ 0.00001 0.00001 0.00001 0.00005 -0.00005 31 3 C 1S -0.00003 0.00001 0.00004 -0.00002 -0.00030 32 2S -0.00019 0.00003 0.00009 -0.00004 -0.00086 33 2PX 0.00002 0.00001 0.00004 -0.00005 -0.00013 34 2PY -0.00001 -0.00001 0.00005 -0.00001 -0.00017 35 2PZ 0.00001 0.00001 0.00001 0.00001 -0.00008 36 3S 0.00155 -0.00055 -0.00064 -0.00017 0.00352 37 3PX -0.00007 -0.00006 -0.00012 0.00039 0.00067 38 3PY 0.00073 -0.00028 -0.00059 -0.00029 0.00116 39 3PZ -0.00018 -0.00011 -0.00014 0.00003 -0.00018 40 4XX 0.00000 0.00000 0.00005 0.00002 -0.00017 41 4YY -0.00003 0.00000 0.00003 -0.00007 -0.00032 42 4ZZ -0.00002 0.00001 0.00004 -0.00002 -0.00022 43 4XY -0.00001 0.00000 -0.00002 0.00002 0.00010 44 4XZ 0.00002 -0.00001 -0.00003 -0.00004 -0.00011 45 4YZ -0.00001 -0.00001 -0.00001 0.00000 -0.00007 46 4 C 1S 0.00002 -0.00001 -0.00002 -0.00007 -0.00008 47 2S 0.00012 -0.00004 -0.00006 -0.00007 -0.00014 48 2PX -0.00001 -0.00001 -0.00001 -0.00004 -0.00007 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00002 50 2PZ -0.00003 -0.00001 0.00001 0.00002 0.00001 51 3S -0.00138 0.00057 0.00027 0.00060 -0.00064 52 3PX -0.00051 0.00025 0.00023 0.00021 -0.00040 53 3PY -0.00011 0.00022 0.00012 -0.00004 0.00006 54 3PZ -0.00042 0.00025 0.00017 0.00020 -0.00068 55 4XX 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 56 4YY 0.00002 0.00000 -0.00003 -0.00004 -0.00006 57 4ZZ 0.00003 -0.00001 -0.00003 -0.00006 -0.00008 58 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 59 4XZ -0.00003 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00001 0.00000 0.00000 -0.00003 -0.00008 61 5 H 1S 0.00002 0.00001 0.00002 0.00002 0.00003 62 2S 0.00009 -0.00011 0.00010 -0.00026 0.00018 63 6 H 1S 0.00000 0.00001 -0.00001 -0.00007 0.00004 64 2S -0.00006 0.00014 -0.00027 -0.00017 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 -0.00002 -0.00006 66 2S 0.00015 -0.00006 -0.00024 -0.00016 -0.00009 67 8 H 1S 0.00001 0.00002 0.00002 0.00004 -0.00001 68 2S -0.00011 0.00009 0.00008 -0.00005 -0.00029 69 9 C 1S 0.00001 -0.00002 -0.00001 -0.00006 -0.00022 70 2S 0.00002 -0.00007 -0.00001 -0.00003 -0.00043 71 2PX 0.00003 -0.00002 -0.00005 -0.00008 -0.00020 72 2PY 0.00001 -0.00001 -0.00006 -0.00007 -0.00002 73 2PZ -0.00005 0.00001 0.00001 0.00011 0.00035 74 3S -0.00031 0.00064 0.00012 -0.00028 0.00098 75 3PX 0.00022 0.00002 -0.00004 0.00003 0.00175 76 3PY -0.00036 0.00019 0.00010 -0.00014 0.00097 77 3PZ 0.00060 -0.00032 -0.00031 -0.00016 -0.00109 78 4XX 0.00004 -0.00002 -0.00002 -0.00004 -0.00015 79 4YY 0.00000 -0.00001 -0.00001 -0.00007 -0.00016 80 4ZZ -0.00002 -0.00002 0.00001 -0.00005 -0.00021 81 4XY 0.00000 0.00000 -0.00002 -0.00005 0.00004 82 4XZ -0.00004 0.00001 0.00003 -0.00001 0.00002 83 4YZ 0.00000 -0.00001 0.00001 0.00006 -0.00001 84 10 H 1S 0.00010 -0.00005 -0.00006 0.00001 -0.00023 85 2S -0.00064 0.00004 0.00025 -0.00017 -0.00046 86 11 H 1S -0.00004 0.00000 0.00003 0.00001 0.00015 87 2S -0.00016 0.00008 0.00011 0.00020 0.00104 88 12 C 1S -0.00002 0.00001 -0.00002 -0.00019 0.00011 89 2S -0.00008 0.00001 -0.00003 -0.00030 0.00029 90 2PX -0.00002 0.00003 -0.00006 -0.00020 0.00009 91 2PY 0.00001 -0.00001 0.00006 0.00005 0.00005 92 2PZ 0.00001 -0.00005 0.00002 0.00032 -0.00018 93 3S 0.00067 -0.00026 0.00035 0.00032 -0.00086 94 3PX 0.00001 0.00020 -0.00003 0.00120 -0.00121 95 3PY -0.00018 0.00031 -0.00010 -0.00055 0.00082 96 3PZ -0.00036 0.00058 -0.00043 -0.00078 0.00071 97 4XX -0.00002 0.00004 -0.00003 -0.00013 0.00008 98 4YY -0.00001 0.00000 -0.00001 -0.00016 0.00006 99 4ZZ -0.00002 -0.00002 0.00000 -0.00018 0.00011 100 4XY 0.00000 0.00000 0.00002 0.00000 0.00006 101 4XZ 0.00001 -0.00003 0.00003 0.00000 -0.00002 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00006 103 13 H 1S -0.00005 0.00010 -0.00007 -0.00014 0.00017 104 2S 0.00005 -0.00061 0.00024 -0.00045 0.00019 105 14 H 1S 0.00000 -0.00004 0.00003 0.00011 -0.00011 106 2S 0.00009 -0.00015 0.00014 0.00084 -0.00062 107 15 C 1S 0.00001 0.00000 -0.00011 0.40597 0.90623 108 2S 0.00026 0.00008 -0.00038 0.01959 0.04576 109 2PX 0.00023 -0.00004 0.00001 0.00019 0.00042 110 2PY -0.00016 -0.00003 -0.00014 -0.00032 0.00003 111 2PZ 0.00020 -0.00002 0.00000 0.00034 0.00093 112 3S -0.00212 0.00008 0.00070 0.00088 -0.02106 113 3PX -0.00092 0.00042 0.00075 0.00033 -0.00077 114 3PY 0.00083 0.00004 0.00065 0.00250 -0.00516 115 3PZ -0.00089 0.00041 0.00073 0.00041 -0.00366 116 4XX 0.00013 -0.00003 0.00005 -0.00386 -0.00808 117 4YY 0.00011 -0.00011 -0.00002 -0.00391 -0.00779 118 4ZZ 0.00008 -0.00003 -0.00004 -0.00388 -0.00810 119 4XY -0.00010 -0.00003 0.00003 -0.00008 0.00008 120 4XZ 0.00008 -0.00002 0.00016 0.00009 0.00020 121 4YZ -0.00008 -0.00003 0.00000 0.00007 0.00003 122 16 C 1S 0.00000 0.00001 -0.00011 0.90601 -0.40649 123 2S 0.00008 0.00026 -0.00039 0.04511 -0.02114 124 2PX -0.00004 0.00024 0.00001 0.00041 -0.00018 125 2PY 0.00003 0.00015 0.00014 0.00018 0.00027 126 2PZ -0.00002 0.00021 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-0.00002 -0.00016 -0.00001 -0.00035 147 4YY -0.00830 -0.00008 -0.00050 0.00011 -0.00036 148 4ZZ -0.00821 -0.00001 -0.00007 0.00004 -0.00037 149 4XY -0.00002 0.00001 -0.00019 0.00000 0.00016 150 4XZ -0.00005 -0.00002 -0.00018 -0.00016 -0.00044 151 4YZ -0.00001 0.00000 -0.00016 0.00004 0.00016 152 18 H 1S 0.00013 0.00007 0.00007 -0.00017 -0.00030 153 2S 0.00008 0.00015 0.00051 0.00117 0.00047 154 19 H 1S 0.00007 0.00012 0.00006 -0.00032 0.00011 155 2S 0.00013 0.00008 0.00048 0.00121 0.00041 156 20 O 1S -0.00584 0.99270 -0.00008 -0.00008 0.00012 157 2S -0.00008 0.02572 -0.00006 -0.00009 0.00037 158 2PX 0.00000 -0.00017 -0.00008 0.00008 0.00000 159 2PY 0.00002 -0.00086 0.00000 -0.00003 -0.00005 160 2PZ 0.00002 -0.00019 -0.00005 0.00004 -0.00001 161 3S -0.00028 0.01303 0.00162 0.00167 -0.00350 162 3PX 0.00010 -0.00039 0.00056 -0.00056 0.00036 163 3PY -0.00007 -0.00034 0.00014 0.00036 0.00065 164 3PZ 0.00001 -0.00017 0.00041 -0.00005 0.00007 165 4XX 0.00008 -0.00820 -0.00015 -0.00025 0.00027 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0.76260 111 2PZ 0.64311 112 3S 0.47810 113 3PX 0.24154 114 3PY 0.15342 115 3PZ 0.29451 116 4XX -0.00818 117 4YY 0.01077 118 4ZZ -0.00871 119 4XY 0.01336 120 4XZ 0.01012 121 4YZ 0.01475 122 16 C 1S 1.99220 123 2S 0.70868 124 2PX 0.60806 125 2PY 0.76933 126 2PZ 0.63810 127 3S 0.47920 128 3PX 0.24077 129 3PY 0.15725 130 3PZ 0.29174 131 4XX -0.00820 132 4YY 0.01207 133 4ZZ -0.00909 134 4XY 0.01285 135 4XZ 0.01036 136 4YZ 0.01433 137 17 O 1S 1.99239 138 2S 0.90029 139 2PX 0.93754 140 2PY 0.95197 141 2PZ 1.00566 142 3S 1.02332 143 3PX 0.52841 144 3PY 0.56849 145 3PZ 0.57797 146 4XX 0.00018 147 4YY -0.00170 148 4ZZ -0.00573 149 4XY 0.00776 150 4XZ 0.00377 151 4YZ 0.00652 152 18 H 1S 0.52984 153 2S 0.29650 154 19 H 1S 0.53018 155 2S 0.29590 156 20 O 1S 1.99239 157 2S 0.90007 158 2PX 0.93833 159 2PY 0.94736 160 2PZ 1.00959 161 3S 1.02398 162 3PX 0.52942 163 3PY 0.56416 164 3PZ 0.58190 165 4XX 0.00015 166 4YY -0.00110 167 4ZZ -0.00600 168 4XY 0.00747 169 4XZ 0.00396 170 4YZ 0.00617 171 21 C 1S 1.99199 172 2S 0.71310 173 2PX 0.70374 174 2PY 0.51789 175 2PZ 0.73644 176 3S 0.47514 177 3PX 0.23233 178 3PY 0.10821 179 3PZ 0.25290 180 4XX 0.01159 181 4YY 0.00092 182 4ZZ 0.01389 183 4XY 0.01831 184 4XZ 0.00816 185 4YZ 0.01524 186 22 H 1S 0.53895 187 2S 0.30948 188 23 H 1S 0.53861 189 2S 0.30630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901181 0.611049 -0.036543 0.462587 0.367313 -0.043779 2 C 0.611049 4.991452 -0.028045 -0.035883 -0.054431 0.363607 3 C -0.036543 -0.028045 4.986378 0.614268 0.006363 0.000114 4 C 0.462587 -0.035883 0.614268 4.893217 -0.050442 0.006457 5 H 0.367313 -0.054431 0.006363 -0.050442 0.624068 -0.007857 6 H -0.043779 0.363607 0.000114 0.006457 -0.007857 0.609680 7 H 0.006444 0.000108 0.363473 -0.043617 -0.000152 0.000006 8 H -0.050655 0.006362 -0.054198 0.367092 -0.006796 -0.000151 9 C -0.032289 -0.030753 0.375516 -0.022606 -0.000117 0.005102 10 H 0.001345 0.001458 -0.032894 0.002353 0.000015 -0.000170 11 H 0.001587 0.002372 -0.038052 -0.004735 0.000007 -0.000126 12 C -0.022369 0.375362 -0.031255 -0.032214 0.005997 -0.053431 13 H 0.002536 -0.032827 0.001583 0.001283 -0.000185 -0.001049 14 H -0.004987 -0.038188 0.002252 0.001668 -0.000122 -0.000478 15 C -0.022545 -0.011091 0.043318 -0.024146 0.000013 0.001120 16 C -0.027550 0.044531 -0.010427 -0.021111 -0.000166 -0.006009 17 O 0.000552 -0.000234 -0.005740 0.000566 0.000001 -0.000010 18 H 0.000392 0.000297 -0.007338 -0.003654 -0.000049 -0.000016 19 H -0.004100 -0.009397 0.000381 0.000293 0.000988 -0.001037 20 O 0.000677 -0.006079 -0.000173 0.000506 -0.000013 0.000447 21 C -0.000068 -0.000207 -0.000202 -0.000082 -0.000001 -0.000034 22 H -0.000037 0.000350 0.000322 -0.000030 0.000000 0.000009 23 H 0.000007 -0.000044 -0.000041 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006444 -0.050655 -0.032289 0.001345 0.001587 -0.022369 2 C 0.000108 0.006362 -0.030753 0.001458 0.002372 0.375362 3 C 0.363473 -0.054198 0.375516 -0.032894 -0.038052 -0.031255 4 C -0.043617 0.367092 -0.022606 0.002353 -0.004735 -0.032214 5 H -0.000152 -0.006796 -0.000117 0.000015 0.000007 0.005997 6 H 0.000006 -0.000151 0.005102 -0.000170 -0.000126 -0.053431 7 H 0.610280 -0.007870 -0.053679 -0.000978 -0.000528 0.005116 8 H -0.007870 0.623941 0.006021 -0.000187 -0.000122 -0.000125 9 C -0.053679 0.006021 5.070893 0.351500 0.370899 0.337761 10 H -0.000978 -0.000187 0.351500 0.599736 -0.039644 -0.031072 11 H -0.000528 -0.000122 0.370899 -0.039644 0.602692 -0.032477 12 C 0.005116 -0.000125 0.337761 -0.031072 -0.032477 5.068688 13 H -0.000168 0.000015 -0.031406 -0.012885 0.004443 0.351728 14 H -0.000127 0.000006 -0.032325 0.004482 -0.013353 0.371288 15 C -0.005525 -0.000112 -0.003229 -0.012637 0.001495 -0.010386 16 C 0.000931 0.000052 -0.009848 0.000128 0.000240 -0.003400 17 O 0.000347 -0.000012 -0.009879 0.018482 0.000180 0.000103 18 H -0.000578 0.000853 -0.000775 0.000346 -0.000025 0.000349 19 H -0.000015 -0.000046 0.000305 -0.000027 -0.000001 -0.000400 20 O -0.000009 0.000001 -0.000034 0.000604 -0.000028 -0.009459 21 C -0.000022 -0.000001 -0.000018 0.000029 -0.000053 -0.000015 22 H 0.000007 0.000000 0.001391 -0.002717 0.000015 0.001306 23 H 0.000000 0.000000 0.000011 0.000370 -0.000001 0.000022 13 14 15 16 17 18 1 C 0.002536 -0.004987 -0.022545 -0.027550 0.000552 0.000392 2 C -0.032827 -0.038188 -0.011091 0.044531 -0.000234 0.000297 3 C 0.001583 0.002252 0.043318 -0.010427 -0.005740 -0.007338 4 C 0.001283 0.001668 -0.024146 -0.021111 0.000566 -0.003654 5 H -0.000185 -0.000122 0.000013 -0.000166 0.000001 -0.000049 6 H -0.001049 -0.000478 0.001120 -0.006009 -0.000010 -0.000016 7 H -0.000168 -0.000127 -0.005525 0.000931 0.000347 -0.000578 8 H 0.000015 0.000006 -0.000112 0.000052 -0.000012 0.000853 9 C -0.031406 -0.032325 -0.003229 -0.009848 -0.009879 -0.000775 10 H -0.012885 0.004482 -0.012637 0.000128 0.018482 0.000346 11 H 0.004443 -0.013353 0.001495 0.000240 0.000180 -0.000025 12 C 0.351728 0.371288 -0.010386 -0.003400 0.000103 0.000349 13 H 0.600979 -0.039557 0.000055 -0.011995 0.000595 -0.000025 14 H -0.039557 0.601813 0.000258 0.001551 -0.000030 -0.000002 15 C 0.000055 0.000258 4.922290 0.559862 0.212555 0.382602 16 C -0.011995 0.001551 0.559862 4.923674 -0.035923 -0.038963 17 O 0.000595 -0.000030 0.212555 -0.035923 8.230230 -0.037964 18 H -0.000025 -0.000002 0.382602 -0.038963 -0.037964 0.522102 19 H 0.000398 -0.000034 -0.038700 0.383311 0.002548 0.000487 20 O 0.017761 0.000170 -0.035666 0.211389 -0.040495 0.002555 21 C 0.000031 -0.000052 -0.051726 -0.051979 0.245919 0.006033 22 H -0.002722 0.000020 0.005647 0.005478 -0.045111 -0.000284 23 H 0.000382 -0.000001 0.003682 0.003877 -0.039841 -0.000006 19 20 21 22 23 1 C -0.004100 0.000677 -0.000068 -0.000037 0.000007 2 C -0.009397 -0.006079 -0.000207 0.000350 -0.000044 3 C 0.000381 -0.000173 -0.000202 0.000322 -0.000041 4 C 0.000293 0.000506 -0.000082 -0.000030 0.000006 5 H 0.000988 -0.000013 -0.000001 0.000000 0.000000 6 H -0.001037 0.000447 -0.000034 0.000009 0.000000 7 H -0.000015 -0.000009 -0.000022 0.000007 0.000000 8 H -0.000046 0.000001 -0.000001 0.000000 0.000000 9 C 0.000305 -0.000034 -0.000018 0.001391 0.000011 10 H -0.000027 0.000604 0.000029 -0.002717 0.000370 11 H -0.000001 -0.000028 -0.000053 0.000015 -0.000001 12 C -0.000400 -0.009459 -0.000015 0.001306 0.000022 13 H 0.000398 0.017761 0.000031 -0.002722 0.000382 14 H -0.000034 0.000170 -0.000052 0.000020 -0.000001 15 C -0.038700 -0.035666 -0.051726 0.005647 0.003682 16 C 0.383311 0.211389 -0.051979 0.005478 0.003877 17 O 0.002548 -0.040495 0.245919 -0.045111 -0.039841 18 H 0.000487 0.002555 0.006033 -0.000284 -0.000006 19 H 0.523586 -0.038180 0.006009 -0.000294 0.000008 20 O -0.038180 8.232775 0.246305 -0.045351 -0.039845 21 C 0.006009 0.246305 4.676158 0.359380 0.364435 22 H -0.000294 -0.045351 0.359380 0.633128 -0.062077 23 H 0.000008 -0.039845 0.364435 -0.062077 0.613965 Mulliken charges: 1 1 C -0.110750 2 C -0.149770 3 C -0.149062 4 C -0.111778 5 H 0.115566 6 H 0.127605 7 H 0.126554 8 H 0.115931 9 C -0.292443 10 H 0.152361 11 H 0.145214 12 C -0.291119 13 H 0.151029 14 H 0.145749 15 C 0.082867 16 C 0.082346 17 O -0.496838 18 H 0.173664 19 H 0.173917 20 O -0.497860 21 C 0.200161 22 H 0.151568 23 H 0.155089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004817 2 C -0.022165 3 C -0.022508 4 C 0.004153 9 C 0.005132 12 C 0.005659 15 C 0.256530 16 C 0.256263 17 O -0.496838 20 O -0.497860 21 C 0.506817 APT charges: 1 1 C -0.434672 2 C -0.647062 3 C -0.648486 4 C -0.434267 5 H 0.578946 6 H 0.460991 7 H 0.465491 8 H 0.581420 9 C -0.854424 10 H 0.315410 11 H 0.554013 12 C -0.854077 13 H 0.316455 14 H 0.553335 15 C -0.332125 16 C -0.333611 17 O -0.340585 18 H 0.488250 19 H 0.492407 20 O -0.341851 21 C -0.547082 22 H 0.328394 23 H 0.633130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.144274 2 C -0.186071 3 C -0.182995 4 C 0.147153 9 C 0.015000 12 C 0.015712 15 C 0.156125 16 C 0.158796 17 O -0.340585 20 O -0.341851 21 C 0.414442 Electronic spatial extent (au): = 1444.9702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2004 Y= 0.0053 Z= -0.0577 Tot= 0.2086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1099 YY= -65.7673 ZZ= -61.7575 XY= -0.0453 XZ= 3.2585 YZ= -0.1497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5650 YY= -1.2224 ZZ= 2.7874 XY= -0.0453 XZ= 3.2585 YZ= -0.1497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.9023 YYY= 0.4384 ZZZ= -0.8951 XYY= -4.8379 XXY= -0.4793 XXZ= 1.6121 XZZ= 2.0002 YZZ= -0.1311 YYZ= -4.9532 XYZ= -0.2102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.7862 YYYY= -458.7041 ZZZZ= -405.8911 XXXY= -1.1078 XXXZ= 22.9434 YYYX= 0.4944 YYYZ= -0.2473 ZZZX= 4.2858 ZZZY= 0.5626 XXYY= -269.8981 XXZZ= -225.4859 YYZZ= -138.7387 XXYZ= -0.8064 YYXZ= 3.1343 ZZXY= 0.0365 N-N= 6.521580756731D+02 E-N=-2.469487685705D+03 KE= 4.959357456725D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171330 29.026980 2 O -19.171041 29.027021 3 O -10.293914 15.889672 4 O -10.230417 15.880022 5 O -10.229434 15.889944 6 O -10.184134 15.884857 7 O -10.183639 15.884429 8 O -10.181319 15.884104 9 O -10.181002 15.888377 10 O -10.169668 15.878677 11 O -10.169067 15.883684 12 O -1.088105 2.286550 13 O -0.998362 2.775102 14 O -0.832322 1.411123 15 O -0.760912 1.718358 16 O -0.736796 1.545123 17 O -0.734359 1.481566 18 O -0.642440 1.928317 19 O -0.612271 1.504118 20 O -0.605177 1.656453 21 O -0.585571 1.385101 22 O -0.529353 1.277136 23 O -0.509422 1.118628 24 O -0.496466 0.990053 25 O -0.468786 1.338056 26 O -0.443151 0.996510 27 O -0.441860 1.611644 28 O -0.434882 1.740574 29 O -0.415233 1.395697 30 O -0.406314 1.221887 31 O -0.387719 1.946714 32 O -0.380786 1.253663 33 O -0.370710 1.382409 34 O -0.352893 1.334306 35 O -0.347137 2.497482 36 O -0.327503 1.444541 37 O -0.316982 1.589231 38 O -0.316869 1.645576 39 O -0.287401 1.335267 40 O -0.198196 1.266432 41 O -0.181722 1.872490 42 V -0.013638 1.364941 43 V 0.032632 1.623188 44 V 0.079292 0.952782 45 V 0.108190 1.021273 46 V 0.109766 1.918667 47 V 0.117647 1.648609 48 V 0.122163 0.938955 49 V 0.128838 1.539244 50 V 0.134496 1.100622 51 V 0.147987 1.193700 52 V 0.162015 1.753727 53 V 0.167241 1.787334 54 V 0.173214 1.331450 55 V 0.190431 1.287610 56 V 0.192470 1.884028 57 V 0.201262 1.274352 58 V 0.223713 1.308157 59 V 0.237562 1.203183 60 V 0.248858 1.432879 61 V 0.251376 1.434236 62 V 0.291499 1.722430 63 V 0.333982 1.992448 64 V 0.337466 1.443279 65 V 0.383558 2.400666 66 V 0.447734 2.050841 67 V 0.465657 1.781271 68 V 0.485154 1.577289 69 V 0.510471 1.856801 70 V 0.510802 2.163872 71 V 0.536668 1.933635 72 V 0.542878 2.351613 73 V 0.543265 2.222502 74 V 0.554788 1.842984 75 V 0.560030 2.119302 76 V 0.579464 1.951851 77 V 0.599115 2.390517 78 V 0.618001 2.098557 79 V 0.649388 2.492421 80 V 0.665226 2.113178 81 V 0.670249 2.430702 82 V 0.694435 2.204429 83 V 0.698472 2.447493 84 V 0.716575 2.480914 85 V 0.742116 2.483367 86 V 0.751386 2.556167 87 V 0.771117 2.264967 88 V 0.805038 2.524877 89 V 0.814477 2.518755 90 V 0.816207 2.540718 91 V 0.834683 2.459015 92 V 0.849381 2.426043 93 V 0.853739 2.758963 94 V 0.862225 2.735243 95 V 0.877987 2.597401 96 V 0.884894 2.650894 97 V 0.888797 2.504537 98 V 0.895580 2.777281 99 V 0.897939 2.569316 100 V 0.906495 2.683636 101 V 0.934966 2.678186 102 V 0.947646 2.695099 103 V 0.950009 2.556837 104 V 0.981244 2.381140 105 V 1.027052 2.527103 106 V 1.029713 2.807826 107 V 1.055328 2.312822 108 V 1.070388 3.062489 109 V 1.111852 2.852569 110 V 1.137774 2.690847 111 V 1.156818 2.664822 112 V 1.158185 2.848882 113 V 1.197201 2.633929 114 V 1.240838 2.342706 115 V 1.257267 2.549417 116 V 1.274404 2.514597 117 V 1.357707 2.666464 118 V 1.374735 2.523811 119 V 1.377082 2.719531 120 V 1.424799 2.548826 121 V 1.428172 2.660008 122 V 1.480313 2.807117 123 V 1.482536 2.648016 124 V 1.516848 2.743760 125 V 1.520855 2.705339 126 V 1.584232 2.712859 127 V 1.599938 2.758189 128 V 1.662404 2.854941 129 V 1.675464 2.911069 130 V 1.724511 2.924488 131 V 1.767707 3.025656 132 V 1.770422 3.007056 133 V 1.805484 3.004971 134 V 1.867149 3.155946 135 V 1.871497 3.094476 136 V 1.879870 3.272410 137 V 1.925749 3.908284 138 V 1.928312 3.475836 139 V 1.938663 3.417019 140 V 1.968619 3.433294 141 V 1.972636 3.357159 142 V 1.997338 3.426313 143 V 2.005602 3.397706 144 V 2.009237 3.421744 145 V 2.051998 3.779844 146 V 2.079783 3.594534 147 V 2.110172 3.532959 148 V 2.130626 3.548740 149 V 2.184447 3.531077 150 V 2.193672 3.633060 151 V 2.222324 3.462857 152 V 2.237463 3.539181 153 V 2.250475 3.627659 154 V 2.267993 3.478068 155 V 2.304828 3.881363 156 V 2.344739 3.605100 157 V 2.365615 3.759266 158 V 2.407361 3.711220 159 V 2.424497 3.885371 160 V 2.440374 3.861284 161 V 2.462317 3.889850 162 V 2.482776 3.891039 163 V 2.515262 3.957727 164 V 2.533606 3.892143 165 V 2.605897 4.316359 166 V 2.659138 4.240343 167 V 2.668449 4.569027 168 V 2.673134 4.162128 169 V 2.693967 4.338235 170 V 2.721886 4.410634 171 V 2.730985 4.275306 172 V 2.754017 4.351372 173 V 2.854161 4.604320 174 V 2.855870 4.615223 175 V 2.903798 4.629417 176 V 2.970383 4.831956 177 V 3.129934 4.858525 178 V 3.197808 4.951348 179 V 4.010397 10.800457 180 V 4.122042 10.774117 181 V 4.136558 10.160427 182 V 4.231355 10.334414 183 V 4.277163 10.288998 184 V 4.364231 10.514923 185 V 4.375313 10.260832 186 V 4.438477 10.336552 187 V 4.465342 10.383208 188 V 4.659573 10.773966 189 V 4.849316 11.479242 Total kinetic energy from orbitals= 4.959357456725D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 165.929 -0.401 179.407 19.156 0.672 130.248 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 -0.016626987 -0.017519742 0.001002610 2 6 -0.005409154 0.008845334 0.007836282 3 6 -0.004991755 -0.009098168 0.007139446 4 6 -0.015319059 0.018295383 0.001586063 5 1 0.002155063 0.002857768 -0.001209517 6 1 -0.003759723 -0.000108803 -0.001518459 7 1 -0.003603439 0.000179493 -0.001607727 8 1 0.002054288 -0.002871681 -0.001260220 9 6 0.003662742 -0.008442185 0.011925174 10 1 -0.009822364 0.000420573 -0.001906239 11 1 0.004281347 0.001353940 -0.005220444 12 6 0.003539138 0.007537266 0.012406159 13 1 -0.009765615 0.000112459 -0.002064817 14 1 0.004365038 -0.001176481 -0.005327404 15 6 0.026375741 -0.000042139 0.004150038 16 6 0.026526165 -0.000806887 0.004102862 17 8 0.004230724 0.014434525 0.001152757 18 1 0.001479202 0.004872517 -0.007943853 19 1 0.001587290 -0.004739467 -0.008125140 20 8 0.004005220 -0.014543509 0.000404367 21 6 -0.023756845 0.000725372 -0.021352283 22 1 0.007574133 -0.000085215 -0.001790016 23 1 0.001218850 -0.000200352 0.007620358 ------------------------------------------------------------------- Cartesian Forces: Max 0.026526165 RMS 0.008928827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026445756 RMS 0.003982964 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 --- -0.00717 0.00062 0.00126 0.00269 0.00435 Eigenvalues --- 0.00567 0.00989 0.01080 0.01162 0.01299 Eigenvalues --- 0.01442 0.01515 0.01886 0.02214 0.02624 Eigenvalues --- 0.02782 0.02980 0.03084 0.03336 0.03504 Eigenvalues --- 0.04178 0.04543 0.05172 0.05328 0.05770 Eigenvalues --- 0.06295 0.06343 0.06471 0.07380 0.07765 Eigenvalues --- 0.08865 0.09290 0.09590 0.10726 0.11228 Eigenvalues --- 0.11873 0.12091 0.13546 0.15695 0.16654 Eigenvalues --- 0.20988 0.23363 0.24198 0.24600 0.27025 Eigenvalues --- 0.27975 0.28637 0.29807 0.29888 0.30544 Eigenvalues --- 0.31453 0.31952 0.32562 0.33475 0.34998 Eigenvalues --- 0.35589 0.35939 0.36086 0.36110 0.40457 Eigenvalues --- 0.44558 0.49675 0.50882 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D71 1 -0.45747 -0.37578 -0.26068 0.23046 -0.22324 D76 D2 D89 D83 D11 1 0.18431 -0.16369 0.16068 -0.15702 0.15610 RFO step: Lambda0=8.854958544D-03 Lambda=-2.24641698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03531190 RMS(Int)= 0.00266435 Iteration 2 RMS(Cart)= 0.00197796 RMS(Int)= 0.00155878 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00155873 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00155873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55461 0.01013 0.00000 0.02896 0.02949 2.58410 R2 2.74327 -0.01093 0.00000 -0.04509 -0.04329 2.69998 R3 2.05213 0.00126 0.00000 0.00269 0.00269 2.05482 R4 2.06101 -0.00066 0.00000 -0.00204 -0.00204 2.05896 R5 2.83971 0.00244 0.00000 0.01174 0.01180 2.85151 R6 4.49332 0.02645 0.00000 -0.05823 -0.05833 4.43499 R7 2.55357 0.01002 0.00000 0.02874 0.02995 2.58352 R8 2.06073 -0.00232 0.00000 -0.00303 -0.00216 2.05858 R9 2.83858 0.00366 0.00000 0.01217 0.01124 2.84982 R10 4.55676 0.01283 0.00000 -0.10369 -0.10602 4.45074 R11 4.40996 0.00717 0.00000 0.05560 0.05579 4.46575 R12 2.05240 0.00119 0.00000 0.00262 0.00262 2.05502 R13 4.54853 0.00389 0.00000 0.01344 0.01446 4.56300 R14 2.09823 -0.00700 0.00000 -0.01658 -0.01716 2.08106 R15 2.10003 -0.00680 0.00000 -0.01516 -0.01516 2.08487 R16 2.91093 0.00541 0.00000 0.01912 0.01887 2.92980 R17 4.42209 0.00433 0.00000 0.04599 0.04607 4.46816 R18 2.09752 -0.00940 0.00000 -0.01741 -0.01741 2.08011 R19 2.10022 -0.00690 0.00000 -0.01530 -0.01530 2.08492 R20 2.56432 -0.00606 0.00000 0.01662 0.01590 2.58022 R21 2.66597 -0.01001 0.00000 -0.02398 -0.02309 2.64288 R22 2.01943 0.00157 0.00000 0.00248 0.00267 2.02210 R23 2.02025 0.00028 0.00000 0.00696 0.00696 2.02721 R24 2.66730 -0.00864 0.00000 -0.02225 -0.02188 2.64542 R25 2.74975 -0.01281 0.00000 -0.03501 -0.03573 2.71402 R26 2.74938 -0.01241 0.00000 -0.03473 -0.03534 2.71403 R27 2.07309 -0.00257 0.00000 -0.00036 -0.00036 2.07273 R28 2.07504 -0.00146 0.00000 0.00107 0.00107 2.07612 A1 2.08090 0.00037 0.00000 -0.00596 -0.00786 2.07304 A2 2.13570 -0.00313 0.00000 -0.02009 -0.01973 2.11597 A3 2.05586 0.00236 0.00000 0.01868 0.01882 2.07468 A4 2.12255 -0.00162 0.00000 -0.01703 -0.01783 2.10471 A5 2.14416 0.00055 0.00000 -0.01780 -0.02144 2.12272 A6 1.60433 0.00472 0.00000 0.07108 0.07113 1.67545 A7 1.99675 0.00051 0.00000 0.01371 0.01235 2.00910 A8 1.70432 0.00084 0.00000 0.00547 0.00549 1.70980 A9 1.59128 -0.00318 0.00000 0.01921 0.02050 1.61178 A10 2.12173 -0.00272 0.00000 -0.01770 -0.01737 2.10437 A11 2.14722 -0.00017 0.00000 -0.01582 -0.01913 2.12808 A12 1.59453 0.00573 0.00000 0.07763 0.07776 1.67229 A13 1.49005 0.00381 0.00000 0.06116 0.06169 1.55173 A14 1.99686 0.00258 0.00000 0.01695 0.01604 2.01290 A15 1.72353 -0.00210 0.00000 -0.01922 -0.01982 1.70372 A16 1.57127 -0.00241 0.00000 0.01979 0.02110 1.59237 A17 1.99651 -0.00248 0.00000 0.02991 0.02977 2.02628 A18 2.08218 0.00043 0.00000 -0.00565 -0.00677 2.07541 A19 2.05541 0.00246 0.00000 0.01937 0.01920 2.07461 A20 2.13530 -0.00319 0.00000 -0.02029 -0.02016 2.11514 A21 1.91436 -0.00031 0.00000 -0.00446 -0.00461 1.90974 A22 1.87581 0.00009 0.00000 0.00434 0.00469 1.88050 A23 1.99333 -0.00096 0.00000 -0.01356 -0.01428 1.97904 A24 1.84183 -0.00005 0.00000 0.00369 0.00366 1.84549 A25 1.92321 0.00096 0.00000 0.00949 0.01015 1.93336 A26 1.90860 0.00032 0.00000 0.00173 0.00160 1.91019 A27 2.01597 0.00346 0.00000 -0.01243 -0.01293 2.00303 A28 1.99362 -0.00182 0.00000 -0.01416 -0.01474 1.97887 A29 1.91565 -0.00109 0.00000 -0.00278 -0.00265 1.91300 A30 1.87417 0.00011 0.00000 0.00327 0.00355 1.87771 A31 1.92295 0.00245 0.00000 0.01117 0.01170 1.93465 A32 1.90864 0.00131 0.00000 0.00248 0.00223 1.91087 A33 1.84206 -0.00094 0.00000 0.00097 0.00085 1.84291 A34 1.87132 0.00205 0.00000 0.00244 0.00278 1.87409 A35 1.78989 0.00086 0.00000 0.02955 0.02902 1.81891 A36 1.92283 0.00026 0.00000 -0.00661 -0.00681 1.91602 A37 2.38685 -0.00496 0.00000 -0.05147 -0.05457 2.33229 A38 1.95262 0.00455 0.00000 0.03364 0.02957 1.98218 A39 1.87050 -0.00315 0.00000 -0.00504 -0.00617 1.86432 A40 1.29735 0.00304 0.00000 0.12015 0.12527 1.42262 A41 1.78609 0.00381 0.00000 0.03868 0.03911 1.82520 A42 2.38430 -0.00490 0.00000 -0.06619 -0.07262 2.31168 A43 1.92201 -0.00011 0.00000 -0.00742 -0.00840 1.91362 A44 1.95075 0.00427 0.00000 0.03403 0.02534 1.97610 A45 1.56593 -0.00026 0.00000 -0.01773 -0.01734 1.54859 A46 1.59278 0.00305 0.00000 0.00723 0.00739 1.60017 A47 1.86196 -0.00229 0.00000 0.00106 0.00138 1.86334 A48 1.74040 0.00145 0.00000 -0.08442 -0.08466 1.65573 A49 1.86199 -0.00277 0.00000 0.00074 0.00156 1.86356 A50 1.85577 0.00491 0.00000 0.01301 0.01212 1.86789 A51 1.89611 0.00118 0.00000 0.01058 0.01104 1.90715 A52 1.89192 0.00122 0.00000 0.01359 0.01308 1.90499 A53 1.89598 -0.00004 0.00000 0.01025 0.01086 1.90684 A54 1.89201 -0.00021 0.00000 0.01206 0.01136 1.90337 A55 2.02493 -0.00609 0.00000 -0.05417 -0.05414 1.97079 D1 2.96623 -0.00016 0.00000 -0.00059 -0.00167 2.96456 D2 -0.39943 -0.00321 0.00000 -0.11731 -0.11677 -0.51620 D3 1.21744 -0.00390 0.00000 -0.04948 -0.04953 1.16790 D4 -0.01499 0.00257 0.00000 0.05237 0.05122 0.03623 D5 2.90253 -0.00048 0.00000 -0.06435 -0.06388 2.83865 D6 -1.76378 -0.00117 0.00000 0.00348 0.00335 -1.76043 D7 0.00244 0.00031 0.00000 0.00332 0.00343 0.00587 D8 -2.98909 0.00280 0.00000 0.05257 0.05377 -2.93533 D9 2.99097 -0.00279 0.00000 -0.05067 -0.05166 2.93931 D10 -0.00057 -0.00030 0.00000 -0.00141 -0.00132 -0.00188 D11 0.38714 0.00258 0.00000 0.11194 0.11114 0.49828 D12 2.55658 0.00361 0.00000 0.11404 0.11365 2.67023 D13 -1.73250 0.00201 0.00000 0.11553 0.11520 -1.61730 D14 -2.96377 -0.00052 0.00000 -0.00040 -0.00137 -2.96514 D15 -0.79433 0.00050 0.00000 0.00169 0.00114 -0.79319 D16 1.19977 -0.00109 0.00000 0.00318 0.00269 1.20246 D17 -1.23682 -0.00102 0.00000 0.01577 0.01572 -1.22110 D18 0.93261 0.00001 0.00000 0.01787 0.01823 0.95085 D19 2.92672 -0.00159 0.00000 0.01936 0.01979 2.94650 D20 -1.03183 0.00244 0.00000 0.01723 0.01738 -1.01444 D21 1.31898 -0.00196 0.00000 -0.03296 -0.03139 1.28759 D22 -3.05397 0.00208 0.00000 0.01012 0.01153 -3.04244 D23 3.11761 0.00313 0.00000 0.02107 0.02010 3.13771 D24 -0.81478 -0.00127 0.00000 -0.02913 -0.02867 -0.84345 D25 1.09546 0.00277 0.00000 0.01396 0.01424 1.10971 D26 1.11365 0.00304 0.00000 0.00370 0.00362 1.11727 D27 -2.81873 -0.00136 0.00000 -0.04649 -0.04515 -2.86388 D28 -0.90849 0.00268 0.00000 -0.00341 -0.00224 -0.91073 D29 -2.96336 0.00065 0.00000 0.01179 0.01328 -2.95007 D30 0.02102 -0.00143 0.00000 -0.03620 -0.03471 -0.01370 D31 0.38866 0.00223 0.00000 0.10904 0.10858 0.49724 D32 -2.91015 0.00015 0.00000 0.06105 0.06058 -2.84957 D33 -1.19814 0.00138 0.00000 0.03547 0.03544 -1.16270 D34 1.78623 -0.00070 0.00000 -0.01252 -0.01256 1.77368 D35 -1.63947 0.00267 0.00000 0.03448 0.03476 -1.60471 D36 1.34490 0.00059 0.00000 -0.01351 -0.01323 1.33166 D37 -2.53352 -0.00223 0.00000 -0.09967 -0.09921 -2.63273 D38 1.75561 -0.00205 0.00000 -0.10408 -0.10366 1.65194 D39 -0.36498 -0.00191 0.00000 -0.10066 -0.09986 -0.46484 D40 0.80478 -0.00018 0.00000 -0.00523 -0.00513 0.79965 D41 -1.18928 -0.00001 0.00000 -0.00964 -0.00958 -1.19886 D42 2.97332 0.00014 0.00000 -0.00622 -0.00578 2.96754 D43 -0.93410 0.00304 0.00000 0.00550 0.00543 -0.92867 D44 -2.92816 0.00322 0.00000 0.00109 0.00097 -2.92719 D45 1.23444 0.00336 0.00000 0.00451 0.00478 1.23922 D46 -0.77244 0.00089 0.00000 -0.00525 -0.00544 -0.77789 D47 -2.76650 0.00106 0.00000 -0.00966 -0.00990 -2.77640 D48 1.39610 0.00121 0.00000 -0.00624 -0.00609 1.39000 D49 1.01433 -0.00219 0.00000 -0.02640 -0.02636 0.98797 D50 3.03943 -0.00069 0.00000 -0.01943 -0.01940 3.02003 D51 -3.13538 -0.00410 0.00000 -0.03155 -0.03113 3.11667 D52 -1.11028 -0.00260 0.00000 -0.02458 -0.02417 -1.13445 D53 -1.13309 -0.00204 0.00000 -0.01237 -0.01300 -1.14609 D54 0.89201 -0.00054 0.00000 -0.00541 -0.00604 0.88597 D55 -0.80246 -0.00296 0.00000 0.00851 0.00857 -0.79388 D56 0.82301 0.00007 0.00000 -0.01818 -0.01869 0.80432 D57 2.83879 0.00000 0.00000 -0.01330 -0.01352 2.82527 D58 -1.38580 0.00083 0.00000 -0.00434 -0.00427 -1.39006 D59 -0.01294 -0.00019 0.00000 -0.00596 -0.00589 -0.01883 D60 -2.17848 0.00069 0.00000 -0.00053 -0.00053 -2.17900 D61 2.08757 -0.00032 0.00000 -0.00944 -0.00956 2.07801 D62 2.15086 -0.00056 0.00000 -0.01450 -0.01469 2.13616 D63 -0.01468 0.00032 0.00000 -0.00907 -0.00933 -0.02400 D64 -2.03181 -0.00069 0.00000 -0.01798 -0.01837 -2.05018 D65 -2.11535 0.00011 0.00000 -0.00369 -0.00351 -2.11886 D66 2.00231 0.00099 0.00000 0.00174 0.00185 2.00416 D67 -0.01483 -0.00002 0.00000 -0.00717 -0.00719 -0.02202 D68 -0.05204 0.00049 0.00000 -0.01131 -0.01159 -0.06364 D69 1.80988 -0.00180 0.00000 -0.01061 -0.01066 1.79922 D70 0.00906 -0.00016 0.00000 0.00451 0.00456 0.01362 D71 -1.47707 -0.00029 0.00000 -0.15259 -0.14762 -1.62469 D72 1.93888 0.00262 0.00000 0.04348 0.04295 1.98183 D73 -1.92599 -0.00233 0.00000 -0.02804 -0.02748 -1.95347 D74 2.87107 -0.00246 0.00000 -0.18514 -0.17966 2.69141 D75 0.00383 0.00045 0.00000 0.01092 0.01091 0.01474 D76 1.46118 -0.00236 0.00000 0.10697 0.10347 1.56466 D77 -0.02494 -0.00249 0.00000 -0.05013 -0.04870 -0.07365 D78 -2.89218 0.00042 0.00000 0.14594 0.14186 -2.75031 D79 -0.40998 -0.00005 0.00000 0.00252 0.00305 -0.40693 D80 -2.00226 -0.00316 0.00000 0.00028 0.00055 -2.00172 D81 1.57767 0.00282 0.00000 0.01740 0.01803 1.59569 D82 -0.01462 -0.00029 0.00000 0.01516 0.01553 0.00091 D83 -1.74439 0.00155 0.00000 -0.09334 -0.09612 -1.84052 D84 2.94651 -0.00156 0.00000 -0.09558 -0.09863 2.84788 D85 -2.02834 -0.00157 0.00000 -0.08833 -0.08359 -2.11192 D86 1.36173 -0.00116 0.00000 0.05239 0.05504 1.41677 D87 1.99307 -0.00216 0.00000 -0.02189 -0.02374 1.96933 D88 0.00858 -0.00042 0.00000 -0.03239 -0.03276 -0.02418 D89 -2.93123 0.00311 0.00000 0.12722 0.13372 -2.79751 D90 -1.55304 -0.00051 0.00000 -0.01757 -0.01899 -1.57203 D91 0.48469 0.00261 0.00000 0.00650 0.00607 0.49076 D92 2.69912 -0.00340 0.00000 -0.04499 -0.04548 2.65364 D93 0.01926 0.00008 0.00000 -0.03389 -0.03484 -0.01558 D94 2.05699 0.00320 0.00000 -0.00982 -0.00979 2.04720 D95 -2.01177 -0.00280 0.00000 -0.06131 -0.06134 -2.07311 D96 -0.01707 0.00018 0.00000 0.04017 0.04123 0.02416 D97 -2.05488 -0.00375 0.00000 0.01588 0.01606 -2.03882 D98 2.01389 0.00403 0.00000 0.06862 0.06885 2.08274 Item Value Threshold Converged? Maximum Force 0.026446 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.181364 0.001800 NO RMS Displacement 0.035989 0.001200 NO Predicted change in Energy=-6.342317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075622 0.757708 -0.688443 2 6 0 -1.197385 1.378652 0.155976 3 6 0 -1.240300 -1.367858 0.075353 4 6 0 -2.094724 -0.670257 -0.732348 5 1 0 -2.609006 1.313737 -1.455704 6 1 0 -1.039182 2.455091 0.097805 7 1 0 -1.102294 -2.440063 -0.058871 8 1 0 -2.643695 -1.163648 -1.530964 9 6 0 -0.759105 -0.815408 1.393494 10 1 0 0.240230 -1.220360 1.617318 11 1 0 -1.423493 -1.204367 2.183747 12 6 0 -0.748576 0.734103 1.444413 13 1 0 0.249154 1.110295 1.717655 14 1 0 -1.425332 1.080648 2.243891 15 6 0 0.733264 -0.662216 -0.998992 16 6 0 0.746612 0.702844 -0.971887 17 8 0 1.760813 -1.161682 -0.192378 18 1 0 0.337804 -1.383270 -1.683606 19 1 0 0.408371 1.444224 -1.669562 20 8 0 1.797212 1.147142 -0.160379 21 6 0 2.441995 -0.025185 0.361721 22 1 0 2.339240 -0.038503 1.453658 23 1 0 3.489425 -0.036059 0.030409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367448 0.000000 3 C 2.408149 2.748029 0.000000 4 C 1.428767 2.406733 1.367139 0.000000 5 H 1.087361 2.143455 3.377639 2.173467 0.000000 6 H 2.138575 1.089556 3.828302 3.401635 2.486046 7 H 3.401393 3.825937 1.089351 2.137921 4.279292 8 H 2.173513 3.376517 2.142773 1.087470 2.478770 9 C 2.922734 2.556842 1.508060 2.514786 4.009155 10 H 3.820008 3.310154 2.142751 3.357909 4.897270 11 H 3.538995 3.291651 2.122643 3.039644 4.581691 12 C 2.512108 1.508955 2.556239 2.919354 3.493974 13 H 3.364255 2.145538 3.325188 3.829705 4.275590 14 H 3.020886 2.121357 3.275970 3.517350 3.891326 15 C 3.162668 3.037516 2.355229 2.840543 3.909443 16 C 2.836963 2.346895 3.054888 3.164803 3.444915 17 O 4.318377 3.914791 3.020078 3.924059 5.178707 18 H 3.376205 3.656375 2.363173 2.707485 4.001184 19 H 2.757557 2.432147 3.697384 3.408062 3.027759 20 O 3.928022 3.020147 3.950605 4.333273 4.595691 21 C 4.703683 3.906172 3.929895 4.711150 5.532482 22 H 4.971273 4.024925 4.059559 4.983751 5.897294 23 H 5.667148 4.897282 4.913859 5.671572 6.420385 6 7 8 9 10 6 H 0.000000 7 H 4.898068 0.000000 8 H 4.280493 2.484394 0.000000 9 C 3.528940 2.206048 3.496485 0.000000 10 H 4.177889 2.469748 4.269885 1.101251 0.000000 11 H 4.229714 2.580591 3.910195 1.103268 1.757576 12 C 2.204451 3.529916 4.005721 1.550383 2.197170 13 H 2.468238 4.193746 4.908454 2.197726 2.332831 14 H 2.577574 4.219298 4.557500 2.182215 2.908837 15 C 3.749951 2.722837 3.455182 2.823938 2.720236 16 C 2.720969 3.758978 3.910312 3.188621 3.264831 17 O 4.583146 3.138386 4.603424 2.997480 2.364448 18 H 4.450004 2.414634 2.993472 3.315753 3.306381 19 H 2.498169 4.468123 4.016879 3.981363 4.234602 20 O 3.134090 4.613619 5.190367 3.577832 3.345066 21 C 4.282525 4.309353 5.544601 3.454859 2.802273 22 H 4.412492 4.460873 5.916381 3.194831 2.414418 23 H 5.169009 5.183733 6.428414 4.529392 3.805012 11 12 13 14 15 11 H 0.000000 12 C 2.181694 0.000000 13 H 2.893553 1.100748 0.000000 14 H 2.285807 1.103294 1.755479 0.000000 15 C 3.882700 3.180532 3.279684 4.267717 0.000000 16 C 4.278415 2.841667 2.765343 3.898886 1.365394 17 O 3.973361 3.545436 3.330949 4.595103 1.398553 18 H 4.253303 3.930393 4.218329 4.960320 1.070048 19 H 5.021827 3.397004 3.407359 4.337023 2.234347 20 O 4.625739 3.037597 2.434102 4.021160 2.260317 21 C 4.433086 3.453764 2.817166 4.440907 2.275326 22 H 4.006298 3.183019 2.399561 4.006117 2.997277 23 H 5.489861 4.533565 3.828875 5.504669 3.008016 16 17 18 19 20 16 C 0.000000 17 O 2.261127 0.000000 18 H 2.241771 2.073118 0.000000 19 H 1.072754 3.286627 2.828409 0.000000 20 O 1.399896 2.309333 3.294401 2.072383 0.000000 21 C 2.276590 1.436196 3.233478 3.228142 1.436205 22 H 2.994884 2.074980 3.956838 3.959954 2.074768 23 H 3.012242 2.074792 3.832172 3.817595 2.073632 21 22 23 21 C 0.000000 22 H 1.096842 0.000000 23 H 1.098633 1.829909 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 -2.076877 0.749465 -0.702494 2 6 0 -1.204969 1.374009 0.145819 3 6 0 -1.236720 -1.372663 0.065548 4 6 0 -2.090167 -0.678572 -0.746201 5 1 0 -2.608918 1.303253 -1.472303 6 1 0 -1.050732 2.451051 0.088159 7 1 0 -1.093888 -2.444342 -0.067828 8 1 0 -2.633527 -1.174262 -1.547227 9 6 0 -0.763750 -0.818087 1.385771 10 1 0 0.236132 -1.219067 1.614255 11 1 0 -1.430221 -1.209510 2.173048 12 6 0 -0.759543 0.731463 1.436429 13 1 0 0.235437 1.111624 1.714167 14 1 0 -1.441315 1.075491 2.232726 15 6 0 0.738962 -0.659464 -0.999878 16 6 0 0.746821 0.705642 -0.972985 17 8 0 1.764756 -1.154742 -0.188461 18 1 0 0.349482 -1.382192 -1.686153 19 1 0 0.408872 1.445560 -1.672351 20 8 0 1.791934 1.154214 -0.156756 21 6 0 2.438919 -0.015475 0.368528 22 1 0 2.331210 -0.028999 1.459985 23 1 0 3.487891 -0.022293 0.042025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088492 1.0261333 0.9561197 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 652.1789999280 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= 9.45D-04 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 0.000415 0.000871 -0.001555 Ang= 0.21 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) = -500.485868629 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0091 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 -0.007271251 -0.006761881 0.000719327 2 6 -0.004463784 0.004878701 0.004485105 3 6 -0.005071427 -0.003900753 0.004332292 4 6 -0.007638421 0.006727394 0.001891537 5 1 0.001288217 0.001118634 -0.000766973 6 1 -0.002190905 0.000103049 -0.000547981 7 1 -0.002613936 -0.000314647 0.000043415 8 1 0.001309961 -0.001106522 -0.000851168 9 6 0.001851623 -0.003492538 0.005153699 10 1 -0.004308904 -0.000201079 -0.000385852 11 1 0.001535349 0.000524679 -0.001872937 12 6 0.001722477 0.002897461 0.004636437 13 1 -0.003632585 0.000229352 -0.000806290 14 1 0.001462470 -0.000500006 -0.001990379 15 6 0.013327003 -0.002761833 0.001143872 16 6 0.013187000 0.002419697 -0.000652597 17 8 0.002326992 0.005295746 0.000304244 18 1 0.002315427 0.002937600 -0.006087895 19 1 0.000232497 -0.002805541 -0.003706808 20 8 0.001694976 -0.005648675 0.000940454 21 6 -0.009627269 0.000778646 -0.009538618 22 1 0.003739994 -0.000208401 -0.000411281 23 1 0.000824497 -0.000209083 0.003968397 ------------------------------------------------------------------- Cartesian Forces: Max 0.013327003 RMS 0.004157839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014036370 RMS 0.001852492 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 --- -0.00923 0.00063 0.00126 0.00269 0.00435 Eigenvalues --- 0.00562 0.00995 0.01080 0.01167 0.01303 Eigenvalues --- 0.01452 0.01514 0.01883 0.02218 0.02622 Eigenvalues --- 0.02779 0.02978 0.03077 0.03336 0.03498 Eigenvalues --- 0.04177 0.04513 0.05174 0.05309 0.05795 Eigenvalues --- 0.06291 0.06360 0.06432 0.07379 0.07761 Eigenvalues --- 0.08859 0.09261 0.09584 0.10721 0.11209 Eigenvalues --- 0.11852 0.12060 0.13497 0.15666 0.16628 Eigenvalues --- 0.20979 0.23340 0.24184 0.24588 0.27017 Eigenvalues --- 0.27969 0.28620 0.29796 0.29886 0.30541 Eigenvalues --- 0.31449 0.31933 0.32562 0.33473 0.34997 Eigenvalues --- 0.35541 0.35933 0.36077 0.36102 0.40457 Eigenvalues --- 0.44548 0.49614 0.50834 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D71 1 0.45488 0.38953 0.24494 -0.23041 0.20744 D76 D83 D89 D2 A40 1 -0.18507 0.17158 -0.16860 0.15803 -0.15257 RFO step: Lambda0=4.167212428D-03 Lambda=-7.68474553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.02876005 RMS(Int)= 0.00193492 Iteration 2 RMS(Cart)= 0.00142488 RMS(Int)= 0.00114365 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00114364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58410 0.00461 0.00000 0.02275 0.02303 2.60714 R2 2.69998 -0.00380 0.00000 -0.02705 -0.02595 2.67403 R3 2.05482 0.00048 0.00000 0.00131 0.00131 2.05613 R4 2.05896 -0.00019 0.00000 -0.00097 -0.00097 2.05799 R5 2.85151 0.00125 0.00000 0.00812 0.00818 2.85970 R6 4.43499 0.01404 0.00000 -0.06488 -0.06481 4.37018 R7 2.58352 0.00436 0.00000 0.02272 0.02348 2.60700 R8 2.05858 -0.00103 0.00000 -0.00058 -0.00015 2.05842 R9 2.84982 0.00189 0.00000 0.00731 0.00672 2.85654 R10 4.45074 0.00718 0.00000 -0.08499 -0.08710 4.36364 R11 4.46575 0.00491 0.00000 0.11550 0.11532 4.58107 R12 2.05502 0.00047 0.00000 0.00128 0.00128 2.05630 R13 4.56300 0.00317 0.00000 0.10579 0.10681 4.66981 R14 2.08106 -0.00244 0.00000 -0.00838 -0.00867 2.07240 R15 2.08487 -0.00245 0.00000 -0.00657 -0.00657 2.07831 R16 2.92980 0.00267 0.00000 0.01151 0.01137 2.94117 R17 4.46816 0.00268 0.00000 0.07201 0.07220 4.54036 R18 2.08011 -0.00341 0.00000 -0.00721 -0.00721 2.07291 R19 2.08492 -0.00250 0.00000 -0.00656 -0.00656 2.07836 R20 2.58022 -0.00051 0.00000 0.02268 0.02247 2.60269 R21 2.64288 -0.00353 0.00000 -0.01085 -0.01021 2.63268 R22 2.02210 0.00083 0.00000 0.00456 0.00533 2.02743 R23 2.02721 0.00040 0.00000 0.00591 0.00591 2.03312 R24 2.64542 -0.00267 0.00000 -0.00809 -0.00784 2.63758 R25 2.71402 -0.00411 0.00000 -0.01510 -0.01572 2.69830 R26 2.71403 -0.00410 0.00000 -0.01736 -0.01795 2.69608 R27 2.07273 -0.00076 0.00000 0.00128 0.00128 2.07401 R28 2.07612 -0.00041 0.00000 0.00078 0.00078 2.07690 A1 2.07304 0.00021 0.00000 -0.00670 -0.00774 2.06531 A2 2.11597 -0.00138 0.00000 -0.01105 -0.01087 2.10510 A3 2.07468 0.00094 0.00000 0.01093 0.01109 2.08577 A4 2.10471 -0.00079 0.00000 -0.01397 -0.01454 2.09017 A5 2.12272 -0.00006 0.00000 -0.01985 -0.02195 2.10077 A6 1.67545 0.00206 0.00000 0.04454 0.04458 1.72003 A7 2.00910 0.00047 0.00000 0.00775 0.00662 2.01573 A8 1.70980 0.00055 0.00000 0.01267 0.01260 1.72240 A9 1.61178 -0.00152 0.00000 0.02190 0.02285 1.63463 A10 2.10437 -0.00125 0.00000 -0.01282 -0.01296 2.09141 A11 2.12808 -0.00023 0.00000 -0.01752 -0.01963 2.10845 A12 1.67229 0.00280 0.00000 0.05253 0.05254 1.72483 A13 1.55173 0.00188 0.00000 0.04005 0.04105 1.59278 A14 2.01290 0.00128 0.00000 0.00857 0.00772 2.02062 A15 1.70372 -0.00113 0.00000 -0.00461 -0.00539 1.69832 A16 1.59237 -0.00109 0.00000 0.02462 0.02586 1.61823 A17 2.02628 -0.00119 0.00000 0.02768 0.02677 2.05305 A18 2.07541 0.00022 0.00000 -0.00641 -0.00697 2.06844 A19 2.07461 0.00100 0.00000 0.01089 0.01068 2.08529 A20 2.11514 -0.00143 0.00000 -0.01131 -0.01126 2.10388 A21 1.90974 -0.00019 0.00000 -0.00253 -0.00265 1.90710 A22 1.88050 0.00002 0.00000 0.00327 0.00350 1.88400 A23 1.97904 -0.00040 0.00000 -0.01091 -0.01133 1.96771 A24 1.84549 0.00000 0.00000 0.00219 0.00220 1.84769 A25 1.93336 0.00061 0.00000 0.00966 0.01000 1.94336 A26 1.91019 -0.00003 0.00000 -0.00095 -0.00101 1.90919 A27 2.00303 0.00178 0.00000 -0.02093 -0.02123 1.98180 A28 1.97887 -0.00053 0.00000 -0.00915 -0.00941 1.96947 A29 1.91300 -0.00051 0.00000 0.00004 0.00009 1.91309 A30 1.87771 -0.00005 0.00000 0.00080 0.00089 1.87861 A31 1.93465 0.00113 0.00000 0.00898 0.00922 1.94387 A32 1.91087 0.00026 0.00000 -0.00240 -0.00252 1.90835 A33 1.84291 -0.00031 0.00000 0.00228 0.00224 1.84514 A34 1.87409 0.00072 0.00000 -0.00620 -0.00580 1.86830 A35 1.81891 0.00043 0.00000 0.02267 0.02223 1.84114 A36 1.91602 0.00004 0.00000 -0.00496 -0.00543 1.91060 A37 2.33229 -0.00257 0.00000 -0.05301 -0.05575 2.27654 A38 1.98218 0.00246 0.00000 0.01656 0.01126 1.99344 A39 1.86432 -0.00171 0.00000 0.00303 0.00218 1.86651 A40 1.42262 0.00165 0.00000 0.10541 0.10890 1.53152 A41 1.82520 0.00179 0.00000 0.02032 0.02046 1.84566 A42 2.31168 -0.00246 0.00000 -0.06393 -0.06819 2.24349 A43 1.91362 -0.00026 0.00000 -0.00824 -0.00877 1.90485 A44 1.97610 0.00213 0.00000 0.01404 0.00791 1.98401 A45 1.54859 -0.00021 0.00000 -0.01368 -0.01347 1.53512 A46 1.60017 0.00136 0.00000 -0.01178 -0.01145 1.58872 A47 1.86334 -0.00086 0.00000 0.00252 0.00276 1.86610 A48 1.65573 0.00042 0.00000 -0.10407 -0.10365 1.55208 A49 1.86356 -0.00106 0.00000 0.00365 0.00405 1.86761 A50 1.86789 0.00214 0.00000 0.00595 0.00516 1.87306 A51 1.90715 0.00048 0.00000 0.00581 0.00615 1.91330 A52 1.90499 0.00062 0.00000 0.00779 0.00764 1.91263 A53 1.90684 0.00006 0.00000 0.00858 0.00910 1.91594 A54 1.90337 0.00010 0.00000 0.00930 0.00904 1.91241 A55 1.97079 -0.00312 0.00000 -0.03532 -0.03534 1.93545 D1 2.96456 0.00014 0.00000 0.00860 0.00802 2.97258 D2 -0.51620 -0.00111 0.00000 -0.08178 -0.08137 -0.59757 D3 1.16790 -0.00162 0.00000 -0.03113 -0.03109 1.13681 D4 0.03623 0.00131 0.00000 0.04411 0.04355 0.07978 D5 2.83865 0.00006 0.00000 -0.04628 -0.04583 2.79282 D6 -1.76043 -0.00045 0.00000 0.00437 0.00444 -1.75599 D7 0.00587 0.00001 0.00000 -0.00084 -0.00061 0.00525 D8 -2.93533 0.00132 0.00000 0.03793 0.03862 -2.89670 D9 2.93931 -0.00142 0.00000 -0.03816 -0.03844 2.90088 D10 -0.00188 -0.00010 0.00000 0.00061 0.00080 -0.00108 D11 0.49828 0.00085 0.00000 0.07849 0.07801 0.57629 D12 2.67023 0.00155 0.00000 0.08362 0.08330 2.75353 D13 -1.61730 0.00090 0.00000 0.08675 0.08646 -1.53085 D14 -2.96514 -0.00056 0.00000 -0.01089 -0.01132 -2.97645 D15 -0.79319 0.00014 0.00000 -0.00576 -0.00603 -0.79922 D16 1.20246 -0.00051 0.00000 -0.00263 -0.00287 1.19959 D17 -1.22110 -0.00063 0.00000 0.01473 0.01490 -1.20620 D18 0.95085 0.00007 0.00000 0.01986 0.02018 0.97103 D19 2.94650 -0.00058 0.00000 0.02299 0.02334 2.96984 D20 -1.01444 0.00118 0.00000 0.01029 0.01030 -1.00414 D21 1.28759 -0.00107 0.00000 -0.02775 -0.02657 1.26102 D22 -3.04244 0.00139 0.00000 0.00886 0.00965 -3.03280 D23 3.13771 0.00141 0.00000 0.01173 0.01110 -3.13438 D24 -0.84345 -0.00085 0.00000 -0.02631 -0.02577 -0.86922 D25 1.10971 0.00162 0.00000 0.01029 0.01045 1.12015 D26 1.11727 0.00113 0.00000 -0.00142 -0.00161 1.11567 D27 -2.86388 -0.00112 0.00000 -0.03946 -0.03848 -2.90235 D28 -0.91073 0.00135 0.00000 -0.00285 -0.00226 -0.91298 D29 -2.95007 0.00036 0.00000 -0.00141 -0.00051 -2.95058 D30 -0.01370 -0.00070 0.00000 -0.03847 -0.03757 -0.05126 D31 0.49724 0.00093 0.00000 0.08292 0.08244 0.57968 D32 -2.84957 -0.00013 0.00000 0.04586 0.04538 -2.80419 D33 -1.16270 0.00048 0.00000 0.02307 0.02259 -1.14011 D34 1.77368 -0.00057 0.00000 -0.01399 -0.01447 1.75921 D35 -1.60471 0.00114 0.00000 0.02647 0.02740 -1.57731 D36 1.33166 0.00008 0.00000 -0.01059 -0.00966 1.32201 D37 -2.63273 -0.00110 0.00000 -0.07868 -0.07821 -2.71094 D38 1.65194 -0.00101 0.00000 -0.08170 -0.08131 1.57063 D39 -0.46484 -0.00074 0.00000 -0.07584 -0.07530 -0.54014 D40 0.79965 -0.00015 0.00000 0.00476 0.00470 0.80435 D41 -1.19886 -0.00007 0.00000 0.00174 0.00160 -1.19726 D42 2.96754 0.00021 0.00000 0.00760 0.00761 2.97515 D43 -0.92867 0.00150 0.00000 -0.00283 -0.00283 -0.93150 D44 -2.92719 0.00159 0.00000 -0.00586 -0.00593 -2.93311 D45 1.23922 0.00186 0.00000 0.00000 0.00008 1.23930 D46 -0.77789 0.00036 0.00000 -0.01414 -0.01427 -0.79215 D47 -2.77640 0.00045 0.00000 -0.01717 -0.01737 -2.79377 D48 1.39000 0.00072 0.00000 -0.01131 -0.01136 1.37865 D49 0.98797 -0.00109 0.00000 -0.01626 -0.01580 0.97216 D50 3.02003 -0.00053 0.00000 -0.01384 -0.01397 3.00606 D51 3.11667 -0.00199 0.00000 -0.01878 -0.01817 3.09850 D52 -1.13445 -0.00142 0.00000 -0.01636 -0.01633 -1.15079 D53 -1.14609 -0.00096 0.00000 -0.00660 -0.00669 -1.15277 D54 0.88597 -0.00040 0.00000 -0.00418 -0.00485 0.88112 D55 -0.79388 -0.00149 0.00000 0.01717 0.01713 -0.77675 D56 0.80432 0.00012 0.00000 -0.01436 -0.01480 0.78952 D57 2.82527 0.00005 0.00000 -0.01062 -0.01084 2.81443 D58 -1.39006 0.00033 0.00000 -0.00538 -0.00541 -1.39548 D59 -0.01883 -0.00004 0.00000 -0.00227 -0.00218 -0.02102 D60 -2.17900 0.00015 0.00000 -0.00244 -0.00236 -2.18136 D61 2.07801 -0.00028 0.00000 -0.00898 -0.00894 2.06906 D62 2.13616 -0.00012 0.00000 -0.00625 -0.00643 2.12974 D63 -0.02400 0.00007 0.00000 -0.00642 -0.00661 -0.03061 D64 -2.05018 -0.00036 0.00000 -0.01296 -0.01319 -2.06337 D65 -2.11886 0.00021 0.00000 0.00146 0.00150 -2.11736 D66 2.00416 0.00041 0.00000 0.00129 0.00133 2.00548 D67 -0.02202 -0.00002 0.00000 -0.00525 -0.00526 -0.02728 D68 -0.06364 0.00009 0.00000 -0.01180 -0.01220 -0.07584 D69 1.79922 -0.00080 0.00000 -0.00944 -0.00939 1.78983 D70 0.01362 0.00001 0.00000 0.00340 0.00324 0.01686 D71 -1.62469 0.00020 0.00000 -0.12405 -0.12062 -1.74531 D72 1.98183 0.00109 0.00000 0.02468 0.02397 2.00580 D73 -1.95347 -0.00088 0.00000 -0.01747 -0.01707 -1.97054 D74 2.69141 -0.00069 0.00000 -0.14493 -0.14093 2.55047 D75 0.01474 0.00019 0.00000 0.00381 0.00366 0.01840 D76 1.56466 -0.00130 0.00000 0.11893 0.11622 1.68087 D77 -0.07365 -0.00111 0.00000 -0.00852 -0.00765 -0.08129 D78 -2.75031 -0.00022 0.00000 0.14022 0.13694 -2.61337 D79 -0.40693 0.00014 0.00000 0.00511 0.00574 -0.40119 D80 -2.00172 -0.00122 0.00000 0.02156 0.02184 -1.97988 D81 1.59569 0.00121 0.00000 0.00739 0.00802 1.60371 D82 0.00091 -0.00016 0.00000 0.02384 0.02412 0.02502 D83 -1.84052 0.00046 0.00000 -0.11482 -0.11684 -1.95736 D84 2.84788 -0.00090 0.00000 -0.09837 -0.10074 2.74714 D85 -2.11192 -0.00020 0.00000 -0.07691 -0.07299 -2.18491 D86 1.41677 -0.00020 0.00000 0.06740 0.06873 1.48550 D87 1.96933 -0.00131 0.00000 -0.01978 -0.02108 1.94824 D88 -0.02418 -0.00014 0.00000 -0.02993 -0.03002 -0.05420 D89 -2.79751 0.00177 0.00000 0.10938 0.11254 -2.68497 D90 -1.57203 -0.00013 0.00000 -0.02376 -0.02462 -1.59664 D91 0.49076 0.00140 0.00000 -0.00713 -0.00747 0.48329 D92 2.65364 -0.00176 0.00000 -0.04220 -0.04244 2.61119 D93 -0.01558 0.00004 0.00000 -0.04152 -0.04210 -0.05769 D94 2.04720 0.00157 0.00000 -0.02490 -0.02495 2.02225 D95 -2.07311 -0.00160 0.00000 -0.05997 -0.05993 -2.13303 D96 0.02416 0.00007 0.00000 0.04390 0.04446 0.06862 D97 -2.03882 -0.00173 0.00000 0.02908 0.02920 -2.00962 D98 2.08274 0.00205 0.00000 0.06134 0.06136 2.14410 Item Value Threshold Converged? Maximum Force 0.014036 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.149664 0.001800 NO RMS Displacement 0.029257 0.001200 NO Predicted change in Energy=-1.742632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106172 0.754270 -0.658892 2 6 0 -1.173386 1.373039 0.147602 3 6 0 -1.209111 -1.353765 0.062705 4 6 0 -2.121717 -0.659935 -0.704722 5 1 0 -2.651089 1.320835 -1.411181 6 1 0 -1.033115 2.451073 0.082930 7 1 0 -1.078862 -2.424869 -0.086567 8 1 0 -2.679429 -1.164097 -1.491388 9 6 0 -0.756212 -0.816821 1.401194 10 1 0 0.232181 -1.227471 1.640194 11 1 0 -1.437978 -1.206827 2.171022 12 6 0 -0.751614 0.738637 1.455147 13 1 0 0.230978 1.125485 1.752009 14 1 0 -1.452551 1.078231 2.231661 15 6 0 0.729795 -0.672584 -0.990267 16 6 0 0.740603 0.704425 -0.964923 17 8 0 1.771274 -1.159670 -0.203538 18 1 0 0.398580 -1.351971 -1.751698 19 1 0 0.473942 1.391454 -1.748761 20 8 0 1.807887 1.139275 -0.177576 21 6 0 2.433504 -0.025914 0.357610 22 1 0 2.323679 -0.037999 1.449554 23 1 0 3.494220 -0.039234 0.070194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379637 0.000000 3 C 2.401923 2.728359 0.000000 4 C 1.415033 2.399744 1.379563 0.000000 5 H 1.088057 2.148519 3.377147 2.168587 0.000000 6 H 2.140302 1.089043 3.808960 3.388779 2.475408 7 H 3.389668 3.806294 1.089270 2.141180 4.272797 8 H 2.168365 3.375132 2.147793 1.088148 2.486388 9 C 2.921417 2.557541 1.511615 2.514777 4.008689 10 H 3.831578 3.311511 2.140501 3.370692 4.911008 11 H 3.507250 3.289369 2.125787 3.006076 4.548944 12 C 2.510824 1.513286 2.554671 2.915171 3.487520 13 H 3.378242 2.146543 3.327805 3.841671 4.283719 14 H 2.981186 2.123239 3.267757 3.477262 3.842610 15 C 3.191932 3.016855 2.309137 2.865801 3.947310 16 C 2.863611 2.312598 3.015551 3.181518 3.476015 17 O 4.348000 3.899864 2.998542 3.956805 5.212350 18 H 3.450254 3.674792 2.424197 2.815487 4.069437 19 H 2.872422 2.512015 3.694632 3.469245 3.144005 20 O 3.962291 3.008052 3.921130 4.353944 4.630033 21 C 4.717057 3.874382 3.888291 4.720231 5.549364 22 H 4.969589 3.989433 4.016864 4.978882 5.897334 23 H 5.703123 4.877198 4.883582 5.703028 6.465994 6 7 8 9 10 6 H 0.000000 7 H 4.879101 0.000000 8 H 4.272971 2.474850 0.000000 9 C 3.534633 2.214351 3.490902 0.000000 10 H 4.190194 2.476752 4.276482 1.096665 0.000000 11 H 4.231344 2.590230 3.867334 1.099793 1.752608 12 C 2.212388 3.534365 4.002367 1.556400 2.206280 13 H 2.478093 4.207262 4.922630 2.206846 2.355611 14 H 2.584118 4.217289 4.516012 2.183068 2.916233 15 C 3.743906 2.675522 3.480735 2.819239 2.734016 16 C 2.700898 3.724841 3.932576 3.186401 3.282887 17 O 4.580843 3.120527 4.633286 3.013453 2.402656 18 H 4.458559 2.471155 3.094704 3.400097 3.398253 19 H 2.597904 4.442793 4.067042 4.038808 4.289782 20 O 3.140058 4.587453 5.212257 3.590742 3.374703 21 C 4.269469 4.276564 5.554849 3.448028 2.816840 22 H 4.396727 4.431039 5.911711 3.177205 2.413618 23 H 5.167064 5.160321 6.466669 4.521325 3.810211 11 12 13 14 15 11 H 0.000000 12 C 2.183667 0.000000 13 H 2.898390 1.096935 0.000000 14 H 2.285909 1.099823 1.751162 0.000000 15 C 3.870194 3.188442 3.316919 4.267177 0.000000 16 C 4.270040 2.843347 2.796199 3.894586 1.377284 17 O 3.992500 3.566478 3.379143 4.618597 1.393153 18 H 4.333790 3.997179 4.294397 5.019931 1.072869 19 H 5.076534 3.491874 3.519256 4.433197 2.213826 20 O 4.642816 3.062244 2.492013 4.054454 2.259553 21 C 4.435245 3.454577 2.849770 4.453384 2.266623 22 H 4.004590 3.171848 2.413415 4.014670 2.982598 23 H 5.486650 4.533242 3.851470 5.512822 3.027831 16 17 18 19 20 16 C 0.000000 17 O 2.262043 0.000000 18 H 2.228173 2.077996 0.000000 19 H 1.075880 3.252539 2.744461 0.000000 20 O 1.395745 2.299382 3.266544 2.076445 0.000000 21 C 2.269009 1.427879 3.216912 3.207119 1.426704 22 H 2.981111 2.072682 3.959867 3.961575 2.073540 23 H 3.034288 2.073367 3.824338 3.804936 2.072195 21 22 23 21 C 0.000000 22 H 1.097520 0.000000 23 H 1.099047 1.809089 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 -2.105936 0.731496 -0.696816 2 6 0 -1.188351 1.364283 0.116213 3 6 0 -1.200599 -1.363304 0.052459 4 6 0 -2.109283 -0.683105 -0.731644 5 1 0 -2.646113 1.287615 -1.460235 6 1 0 -1.056155 2.442908 0.044750 7 1 0 -1.059706 -2.434420 -0.086714 8 1 0 -2.653024 -1.198018 -1.521122 9 6 0 -0.768778 -0.812174 1.392147 10 1 0 0.219915 -1.212708 1.646575 11 1 0 -1.456817 -1.201814 2.156560 12 6 0 -0.777638 0.743642 1.433844 13 1 0 0.197980 1.140957 1.739746 14 1 0 -1.490928 1.083448 2.198933 15 6 0 0.745561 -0.674261 -0.981850 16 6 0 0.744732 0.702945 -0.967270 17 8 0 1.781165 -1.146507 -0.178493 18 1 0 0.429419 -1.362306 -1.741913 19 1 0 0.482181 1.381590 -1.759752 20 8 0 1.798550 1.152795 -0.170271 21 6 0 2.427035 -0.002934 0.381801 22 1 0 2.303769 -0.007404 1.472367 23 1 0 3.491311 -0.009673 0.107618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202127 1.0217778 0.9538407 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 652.1228954223 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= 9.99D-04 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= 0.999988 0.003982 0.001901 -0.001902 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.487744467 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0092 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 -0.002568357 -0.003708354 -0.001300299 2 6 -0.000260020 0.002499605 0.002199591 3 6 -0.000863569 -0.002028147 0.002040156 4 6 -0.003076197 0.003316390 -0.000293188 5 1 0.000271296 0.000194401 -0.000216825 6 1 -0.001004606 0.000165278 0.000079786 7 1 -0.001993055 -0.000240804 0.000996856 8 1 0.000315138 -0.000215290 -0.000270166 9 6 0.000625607 -0.000836255 0.001840782 10 1 -0.001213322 -0.000179634 0.000361041 11 1 0.000403971 0.000123948 -0.000456477 12 6 0.000814712 0.000690752 0.001294156 13 1 -0.000932514 0.000025382 -0.000312635 14 1 0.000393797 -0.000081270 -0.000527644 15 6 0.002821876 -0.005115026 0.001625877 16 6 0.004307102 0.004555008 -0.000920509 17 8 0.001234299 0.001165238 -0.000208802 18 1 0.002042763 0.001558795 -0.004061043 19 1 -0.000959575 -0.000690349 -0.001096552 20 8 0.000835935 -0.001346759 0.000734658 21 6 -0.002476713 0.000302190 -0.002876964 22 1 0.001001505 -0.000045393 0.000026825 23 1 0.000279926 -0.000109705 0.001341373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115026 RMS 0.001727511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644731 RMS 0.000681665 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.01347 0.00069 0.00125 0.00263 0.00430 Eigenvalues --- 0.00560 0.01004 0.01079 0.01174 0.01314 Eigenvalues --- 0.01501 0.01512 0.01883 0.02241 0.02618 Eigenvalues --- 0.02770 0.02974 0.03061 0.03335 0.03477 Eigenvalues --- 0.04176 0.04437 0.05164 0.05273 0.05817 Eigenvalues --- 0.06282 0.06321 0.06437 0.07376 0.07755 Eigenvalues --- 0.08832 0.09199 0.09572 0.10713 0.11163 Eigenvalues --- 0.11809 0.11995 0.13408 0.15613 0.16565 Eigenvalues --- 0.20954 0.23299 0.24154 0.24557 0.26991 Eigenvalues --- 0.27956 0.28574 0.29768 0.29882 0.30535 Eigenvalues --- 0.31437 0.31881 0.32562 0.33463 0.34992 Eigenvalues --- 0.35325 0.35900 0.36042 0.36094 0.40457 Eigenvalues --- 0.44505 0.49503 0.50759 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D74 D83 1 0.46347 0.40223 -0.23210 0.22410 0.18918 D76 D71 D84 D89 A48 1 -0.18532 0.18264 0.16640 -0.16495 0.15646 RFO step: Lambda0=2.210537389D-04 Lambda=-1.75099038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.01779520 RMS(Int)= 0.00117881 Iteration 2 RMS(Cart)= 0.00073554 RMS(Int)= 0.00041778 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00041777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60714 0.00321 0.00000 0.00949 0.00955 2.61669 R2 2.67403 -0.00178 0.00000 -0.01288 -0.01280 2.66123 R3 2.05613 0.00011 0.00000 0.00036 0.00036 2.05649 R4 2.05799 0.00003 0.00000 0.00018 0.00018 2.05817 R5 2.85970 0.00066 0.00000 0.00313 0.00303 2.86272 R6 4.37018 0.00364 0.00000 0.01998 0.02033 4.39050 R7 2.60700 0.00282 0.00000 0.00889 0.00890 2.61590 R8 2.05842 -0.00050 0.00000 -0.00060 -0.00055 2.05787 R9 2.85654 0.00109 0.00000 0.00535 0.00533 2.86187 R10 4.36364 0.00200 0.00000 -0.00752 -0.00870 4.35493 R11 4.58107 0.00207 0.00000 0.14248 0.14250 4.72357 R12 2.05630 0.00013 0.00000 0.00032 0.00032 2.05662 R13 4.66981 0.00187 0.00000 0.21512 0.21566 4.88546 R14 2.07240 -0.00038 0.00000 -0.00291 -0.00304 2.06935 R15 2.07831 -0.00061 0.00000 -0.00165 -0.00165 2.07666 R16 2.94117 0.00106 0.00000 0.00376 0.00370 2.94487 R17 4.54036 0.00120 0.00000 0.09317 0.09317 4.63354 R18 2.07291 -0.00091 0.00000 -0.00236 -0.00236 2.07055 R19 2.07836 -0.00065 0.00000 -0.00165 -0.00165 2.07672 R20 2.60269 0.00297 0.00000 0.01671 0.01689 2.61958 R21 2.63268 -0.00075 0.00000 -0.00183 -0.00152 2.63115 R22 2.02743 0.00060 0.00000 0.00679 0.00721 2.03463 R23 2.03312 0.00060 0.00000 0.00222 0.00222 2.03534 R24 2.63758 -0.00021 0.00000 -0.00247 -0.00250 2.63507 R25 2.69830 -0.00047 0.00000 -0.00408 -0.00422 2.69408 R26 2.69608 -0.00047 0.00000 -0.00494 -0.00513 2.69095 R27 2.07401 -0.00007 0.00000 0.00148 0.00148 2.07549 R28 2.07690 -0.00008 0.00000 -0.00044 -0.00044 2.07646 A1 2.06531 0.00016 0.00000 0.00232 0.00234 2.06765 A2 2.10510 -0.00031 0.00000 -0.00462 -0.00467 2.10043 A3 2.08577 0.00014 0.00000 0.00433 0.00431 2.09008 A4 2.09017 -0.00012 0.00000 -0.00820 -0.00825 2.08192 A5 2.10077 -0.00016 0.00000 -0.00016 -0.00023 2.10054 A6 1.72003 0.00051 0.00000 0.00256 0.00231 1.72235 A7 2.01573 0.00016 0.00000 0.00077 0.00070 2.01643 A8 1.72240 0.00018 0.00000 0.01995 0.02000 1.74240 A9 1.63463 -0.00040 0.00000 -0.00371 -0.00344 1.63119 A10 2.09141 -0.00042 0.00000 -0.00934 -0.00950 2.08191 A11 2.10845 -0.00006 0.00000 -0.00411 -0.00426 2.10419 A12 1.72483 0.00078 0.00000 0.00310 0.00274 1.72757 A13 1.59278 0.00037 0.00000 -0.00757 -0.00693 1.58585 A14 2.02062 0.00037 0.00000 -0.00233 -0.00292 2.01770 A15 1.69832 -0.00018 0.00000 0.02958 0.02941 1.72773 A16 1.61823 -0.00032 0.00000 0.01016 0.01056 1.62879 A17 2.05305 -0.00027 0.00000 0.00614 0.00518 2.05823 A18 2.06844 0.00010 0.00000 -0.00008 -0.00010 2.06834 A19 2.08529 0.00019 0.00000 0.00450 0.00447 2.08976 A20 2.10388 -0.00033 0.00000 -0.00396 -0.00392 2.09995 A21 1.90710 -0.00001 0.00000 0.00053 0.00047 1.90757 A22 1.88400 0.00000 0.00000 -0.00125 -0.00124 1.88276 A23 1.96771 -0.00013 0.00000 -0.00146 -0.00136 1.96636 A24 1.84769 0.00000 0.00000 -0.00224 -0.00219 1.84550 A25 1.94336 0.00026 0.00000 0.00456 0.00440 1.94776 A26 1.90919 -0.00011 0.00000 -0.00038 -0.00032 1.90887 A27 1.98180 0.00041 0.00000 -0.01589 -0.01606 1.96575 A28 1.96947 0.00011 0.00000 -0.00071 -0.00075 1.96872 A29 1.91309 -0.00026 0.00000 -0.00123 -0.00123 1.91186 A30 1.87861 -0.00009 0.00000 -0.00086 -0.00085 1.87776 A31 1.94387 0.00040 0.00000 0.00408 0.00405 1.94792 A32 1.90835 -0.00016 0.00000 -0.00140 -0.00136 1.90699 A33 1.84514 -0.00002 0.00000 0.00000 0.00000 1.84514 A34 1.86830 -0.00001 0.00000 0.00278 0.00327 1.87157 A35 1.84114 0.00034 0.00000 0.01276 0.01267 1.85381 A36 1.91060 -0.00019 0.00000 -0.00591 -0.00673 1.90387 A37 2.27654 -0.00107 0.00000 -0.04100 -0.04260 2.23393 A38 1.99344 0.00113 0.00000 0.00045 -0.00283 1.99061 A39 1.86651 -0.00069 0.00000 -0.00723 -0.00773 1.85877 A40 1.53152 0.00033 0.00000 0.00108 0.00102 1.53254 A41 1.84566 0.00073 0.00000 0.01185 0.01191 1.85757 A42 2.24349 -0.00061 0.00000 -0.01149 -0.01151 2.23198 A43 1.90485 -0.00043 0.00000 -0.00155 -0.00128 1.90356 A44 1.98401 0.00094 0.00000 0.01100 0.01097 1.99498 A45 1.53512 -0.00010 0.00000 -0.01488 -0.01480 1.52032 A46 1.58872 0.00022 0.00000 -0.03245 -0.03206 1.55667 A47 1.86610 -0.00023 0.00000 0.00210 0.00200 1.86811 A48 1.55208 -0.00036 0.00000 -0.08266 -0.08235 1.46973 A49 1.86761 -0.00031 0.00000 0.00012 -0.00021 1.86740 A50 1.87306 0.00117 0.00000 0.00221 0.00184 1.87490 A51 1.91330 -0.00003 0.00000 0.00261 0.00270 1.91600 A52 1.91263 0.00009 0.00000 0.00289 0.00295 1.91558 A53 1.91594 -0.00020 0.00000 0.00270 0.00295 1.91888 A54 1.91241 -0.00004 0.00000 0.00370 0.00364 1.91605 A55 1.93545 -0.00092 0.00000 -0.01356 -0.01357 1.92188 D1 2.97258 0.00039 0.00000 0.02314 0.02297 2.99555 D2 -0.59757 0.00009 0.00000 0.00313 0.00299 -0.59458 D3 1.13681 -0.00011 0.00000 0.00027 0.00028 1.13709 D4 0.07978 0.00041 0.00000 0.01328 0.01324 0.09302 D5 2.79282 0.00011 0.00000 -0.00674 -0.00673 2.78609 D6 -1.75599 -0.00009 0.00000 -0.00959 -0.00944 -1.76543 D7 0.00525 -0.00010 0.00000 -0.00593 -0.00581 -0.00056 D8 -2.89670 0.00013 0.00000 -0.00750 -0.00732 -2.90402 D9 2.90088 -0.00018 0.00000 0.00252 0.00254 2.90342 D10 -0.00108 0.00004 0.00000 0.00094 0.00103 -0.00004 D11 0.57629 -0.00010 0.00000 -0.00787 -0.00783 0.56846 D12 2.75353 0.00030 0.00000 -0.00400 -0.00402 2.74951 D13 -1.53085 0.00009 0.00000 -0.00509 -0.00510 -1.53595 D14 -2.97645 -0.00045 0.00000 -0.02918 -0.02919 -3.00565 D15 -0.79922 -0.00005 0.00000 -0.02531 -0.02538 -0.82460 D16 1.19959 -0.00026 0.00000 -0.02640 -0.02646 1.17313 D17 -1.20620 -0.00043 0.00000 -0.00857 -0.00840 -1.21460 D18 0.97103 -0.00002 0.00000 -0.00470 -0.00459 0.96644 D19 2.96984 -0.00023 0.00000 -0.00579 -0.00567 2.96417 D20 -1.00414 0.00037 0.00000 0.01471 0.01476 -0.98938 D21 1.26102 -0.00030 0.00000 0.00141 0.00138 1.26239 D22 -3.03280 0.00084 0.00000 0.01417 0.01418 -3.01861 D23 -3.13438 0.00031 0.00000 0.01715 0.01717 -3.11721 D24 -0.86922 -0.00036 0.00000 0.00385 0.00378 -0.86544 D25 1.12015 0.00078 0.00000 0.01661 0.01659 1.13674 D26 1.11567 0.00020 0.00000 0.01418 0.01417 1.12984 D27 -2.90235 -0.00047 0.00000 0.00087 0.00078 -2.90158 D28 -0.91298 0.00067 0.00000 0.01364 0.01359 -0.89940 D29 -2.95058 -0.00015 0.00000 -0.03513 -0.03481 -2.98539 D30 -0.05126 -0.00031 0.00000 -0.03233 -0.03210 -0.08336 D31 0.57968 0.00009 0.00000 0.01226 0.01218 0.59186 D32 -2.80419 -0.00007 0.00000 0.01506 0.01489 -2.78929 D33 -1.14011 0.00000 0.00000 -0.00076 -0.00102 -1.14113 D34 1.75921 -0.00015 0.00000 0.00204 0.00169 1.76090 D35 -1.57731 0.00018 0.00000 0.01193 0.01257 -1.56473 D36 1.32201 0.00002 0.00000 0.01473 0.01529 1.33729 D37 -2.71094 -0.00024 0.00000 -0.02030 -0.02015 -2.73109 D38 1.57063 -0.00024 0.00000 -0.01727 -0.01715 1.55348 D39 -0.54014 -0.00001 0.00000 -0.01502 -0.01506 -0.55520 D40 0.80435 0.00015 0.00000 0.02675 0.02659 0.83095 D41 -1.19726 0.00016 0.00000 0.02977 0.02958 -1.16768 D42 2.97515 0.00038 0.00000 0.03202 0.03168 3.00684 D43 -0.93150 0.00046 0.00000 -0.01107 -0.01117 -0.94267 D44 -2.93311 0.00047 0.00000 -0.00804 -0.00818 -2.94129 D45 1.23930 0.00070 0.00000 -0.00580 -0.00608 1.23322 D46 -0.79215 0.00000 0.00000 -0.02900 -0.02886 -0.82102 D47 -2.79377 0.00000 0.00000 -0.02597 -0.02587 -2.81964 D48 1.37865 0.00023 0.00000 -0.02373 -0.02377 1.35487 D49 0.97216 -0.00025 0.00000 0.01133 0.01171 0.98388 D50 3.00606 -0.00031 0.00000 0.01199 0.01170 3.01775 D51 3.09850 -0.00054 0.00000 0.01013 0.01053 3.10903 D52 -1.15079 -0.00060 0.00000 0.01079 0.01051 -1.14028 D53 -1.15277 -0.00023 0.00000 0.01291 0.01336 -1.13942 D54 0.88112 -0.00029 0.00000 0.01357 0.01334 0.89446 D55 -0.77675 -0.00055 0.00000 0.00577 0.00606 -0.77069 D56 0.78952 0.00004 0.00000 -0.00289 -0.00298 0.78654 D57 2.81443 0.00003 0.00000 -0.00527 -0.00534 2.80909 D58 -1.39548 0.00003 0.00000 -0.00462 -0.00468 -1.40016 D59 -0.02102 -0.00002 0.00000 0.01220 0.01225 -0.00877 D60 -2.18136 -0.00007 0.00000 0.01123 0.01132 -2.17005 D61 2.06906 -0.00018 0.00000 0.00969 0.00977 2.07883 D62 2.12974 0.00006 0.00000 0.01527 0.01519 2.14493 D63 -0.03061 0.00001 0.00000 0.01430 0.01426 -0.01635 D64 -2.06337 -0.00009 0.00000 0.01276 0.01272 -2.05065 D65 -2.11736 0.00014 0.00000 0.01498 0.01491 -2.10245 D66 2.00548 0.00009 0.00000 0.01401 0.01398 2.01946 D67 -0.02728 -0.00001 0.00000 0.01247 0.01243 -0.01484 D68 -0.07584 -0.00017 0.00000 0.00239 0.00201 -0.07383 D69 1.78983 -0.00040 0.00000 0.00541 0.00561 1.79544 D70 0.01686 0.00001 0.00000 -0.01341 -0.01358 0.00328 D71 -1.74531 0.00045 0.00000 -0.00326 -0.00311 -1.74841 D72 2.00580 0.00030 0.00000 -0.00408 -0.00433 2.00147 D73 -1.97054 -0.00029 0.00000 -0.02687 -0.02677 -1.99732 D74 2.55047 0.00015 0.00000 -0.01672 -0.01630 2.53418 D75 0.01840 0.00000 0.00000 -0.01754 -0.01752 0.00088 D76 1.68087 -0.00036 0.00000 0.07823 0.07708 1.75795 D77 -0.08129 0.00007 0.00000 0.08838 0.08756 0.00626 D78 -2.61337 -0.00008 0.00000 0.08756 0.08633 -2.52704 D79 -0.40119 0.00011 0.00000 -0.00400 -0.00377 -0.40496 D80 -1.97988 -0.00010 0.00000 0.03453 0.03440 -1.94548 D81 1.60371 0.00018 0.00000 0.00306 0.00339 1.60710 D82 0.02502 -0.00003 0.00000 0.04159 0.04156 0.06659 D83 -1.95736 -0.00039 0.00000 -0.09644 -0.09725 -2.05461 D84 2.74714 -0.00060 0.00000 -0.05791 -0.05908 2.68806 D85 -2.18491 0.00015 0.00000 -0.05692 -0.05524 -2.24016 D86 1.48550 0.00040 0.00000 0.05425 0.05442 1.53992 D87 1.94824 -0.00059 0.00000 -0.01690 -0.01731 1.93093 D88 -0.05420 0.00004 0.00000 -0.01387 -0.01384 -0.06804 D89 -2.68497 0.00042 0.00000 -0.00670 -0.00695 -2.69191 D90 -1.59664 0.00004 0.00000 -0.02410 -0.02441 -1.62105 D91 0.48329 0.00046 0.00000 -0.01812 -0.01827 0.46502 D92 2.61119 -0.00064 0.00000 -0.03140 -0.03149 2.57971 D93 -0.05769 0.00000 0.00000 -0.04949 -0.04971 -0.10739 D94 2.02225 0.00042 0.00000 -0.04351 -0.04357 1.97867 D95 -2.13303 -0.00068 0.00000 -0.05679 -0.05679 -2.18982 D96 0.06862 0.00001 0.00000 0.03917 0.03922 0.10784 D97 -2.00962 -0.00052 0.00000 0.03325 0.03323 -1.97639 D98 2.14410 0.00077 0.00000 0.04596 0.04586 2.18996 Item Value Threshold Converged? Maximum Force 0.003645 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.121016 0.001800 NO RMS Displacement 0.018093 0.001200 NO Predicted change in Energy=-8.866355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112111 0.745464 -0.657556 2 6 0 -1.177529 1.374866 0.147294 3 6 0 -1.199663 -1.352818 0.066914 4 6 0 -2.123433 -0.662157 -0.698491 5 1 0 -2.665133 1.311924 -1.404260 6 1 0 -1.064013 2.456355 0.086321 7 1 0 -1.097462 -2.429036 -0.064186 8 1 0 -2.685309 -1.175034 -1.476753 9 6 0 -0.753235 -0.811655 1.409060 10 1 0 0.229355 -1.226203 1.657680 11 1 0 -1.441621 -1.197093 2.174036 12 6 0 -0.747412 0.745964 1.456633 13 1 0 0.234294 1.137128 1.746063 14 1 0 -1.445007 1.087540 2.234052 15 6 0 0.728441 -0.675515 -0.998234 16 6 0 0.749632 0.710198 -0.967266 17 8 0 1.786027 -1.164126 -0.235739 18 1 0 0.444203 -1.315939 -1.815737 19 1 0 0.480092 1.393531 -1.754953 20 8 0 1.823520 1.131943 -0.184126 21 6 0 2.429376 -0.037989 0.356196 22 1 0 2.292275 -0.061817 1.445647 23 1 0 3.500120 -0.049966 0.109713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384693 0.000000 3 C 2.400043 2.728958 0.000000 4 C 1.408262 2.399906 1.384272 0.000000 5 H 1.088245 2.150406 3.378285 2.165305 0.000000 6 H 2.139862 1.089138 3.811637 3.385767 2.468834 7 H 3.385123 3.810618 1.088980 2.139351 4.271789 8 H 2.165169 3.378301 2.149804 1.088319 2.488097 9 C 2.922681 2.559873 1.514434 2.518246 4.009952 10 H 3.838001 3.320564 2.142115 3.377173 4.918905 11 H 3.498714 3.285179 2.126677 3.000406 4.538321 12 C 2.516386 1.514889 2.557486 2.919041 3.490369 13 H 3.381775 2.146119 3.328003 3.843456 4.285064 14 H 2.987212 2.123360 3.272923 3.481596 3.844005 15 C 3.194367 3.024735 2.304531 2.867614 3.953621 16 C 2.878670 2.323355 3.020813 3.195325 3.494805 17 O 4.361186 3.921206 3.006916 3.968626 5.225810 18 H 3.482170 3.704583 2.499606 2.875487 4.091815 19 H 2.888562 2.523213 3.699082 3.481423 3.165768 20 O 3.982800 3.029051 3.921312 4.365982 4.655011 21 C 4.718750 3.879377 3.870708 4.714873 5.556572 22 H 4.947099 3.973578 3.970040 4.945323 5.880904 23 H 5.720013 4.889986 4.877214 5.714221 6.492858 6 7 8 9 10 6 H 0.000000 7 H 4.887824 0.000000 8 H 4.273031 2.467615 0.000000 9 C 3.539225 2.214694 3.491829 0.000000 10 H 4.207517 2.484365 4.280484 1.095055 0.000000 11 H 4.224787 2.577938 3.856877 1.098920 1.749180 12 C 2.214369 3.537803 4.006299 1.558356 2.209963 13 H 2.486102 4.215223 4.925111 2.210552 2.364989 14 H 2.575181 4.215329 4.519697 2.183140 2.913606 15 C 3.767992 2.698371 3.483129 2.830011 2.757938 16 C 2.729179 3.752613 3.951265 3.197119 3.303131 17 O 4.618910 3.153401 4.640374 3.045891 2.451961 18 H 4.485838 2.585275 3.150969 3.476705 3.481212 19 H 2.627575 4.467593 4.085913 4.049064 4.309517 20 O 3.188269 4.607287 5.227099 3.599372 3.390348 21 C 4.300971 4.281637 5.550908 3.440363 2.818831 22 H 4.410627 4.401550 5.878436 3.136675 2.378317 23 H 5.207063 5.179573 6.483994 4.512151 3.804950 11 12 13 14 15 11 H 0.000000 12 C 2.184505 0.000000 13 H 2.905244 1.095685 0.000000 14 H 2.285424 1.098951 1.749470 0.000000 15 C 3.878725 3.197674 3.325812 4.275502 0.000000 16 C 4.278683 2.849159 2.794637 3.899649 1.386221 17 O 4.028127 3.595953 3.410452 4.648596 1.392346 18 H 4.414605 4.047196 4.329898 5.074112 1.076682 19 H 5.083430 3.498628 3.518988 4.439797 2.217036 20 O 4.652578 3.074209 2.500259 4.066058 2.264701 21 C 4.430878 3.452177 2.851493 4.450169 2.265855 22 H 3.970060 3.145207 2.400626 3.988719 2.965596 23 H 5.477055 4.526503 3.840892 5.501002 3.049764 16 17 18 19 20 16 C 0.000000 17 O 2.263258 0.000000 18 H 2.217751 2.078445 0.000000 19 H 1.077054 3.248859 2.710389 0.000000 20 O 1.394421 2.296955 3.249122 2.083440 0.000000 21 C 2.265585 1.425647 3.208015 3.210281 1.423990 22 H 2.966126 2.073266 3.952824 3.955488 2.073874 23 H 3.050068 2.073356 3.827359 3.831609 2.072254 21 22 23 21 C 0.000000 22 H 1.098302 0.000000 23 H 1.098813 1.801042 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 -2.113276 0.702823 -0.719201 2 6 0 -1.201576 1.364625 0.085904 3 6 0 -1.189526 -1.364292 0.076995 4 6 0 -2.106968 -0.705419 -0.723253 5 1 0 -2.658924 1.242657 -1.490645 6 1 0 -1.099896 2.445484 -0.001424 7 1 0 -1.071999 -2.442209 -0.023807 8 1 0 -2.647948 -1.245405 -1.497975 9 6 0 -0.774891 -0.782749 1.412433 10 1 0 0.207752 -1.178384 1.689977 11 1 0 -1.472853 -1.156634 2.174460 12 6 0 -0.788618 0.775533 1.419068 13 1 0 0.182725 1.186327 1.716164 14 1 0 -1.504728 1.128568 2.174213 15 6 0 0.749987 -0.691048 -0.969855 16 6 0 0.753995 0.695158 -0.975006 17 8 0 1.798846 -1.146364 -0.175367 18 1 0 0.488840 -1.356091 -1.775315 19 1 0 0.491128 1.354278 -1.785258 20 8 0 1.807861 1.150558 -0.183560 21 6 0 2.417434 0.002776 0.398476 22 1 0 2.260196 0.005693 1.485461 23 1 0 3.492684 -0.002285 0.172198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9145855 1.0160658 0.9503331 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 651.0962757029 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= 1.03D-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= 0.999956 0.009051 0.001969 -0.001632 Ang= 1.08 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) = -500.488570792 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 -0.000609152 0.000097949 -0.000008516 2 6 -0.000355910 0.000451297 0.000642908 3 6 0.000329197 -0.000704795 0.000712287 4 6 -0.001550462 0.000179866 -0.000214045 5 1 0.000111696 0.000044854 -0.000096925 6 1 0.000002083 -0.000016675 -0.000048119 7 1 -0.000455753 -0.000188990 0.000358307 8 1 0.000151561 -0.000026730 -0.000094279 9 6 -0.000221144 0.000301086 0.000092725 10 1 0.000046697 -0.000164850 0.000341157 11 1 -0.000044785 0.000045039 -0.000137482 12 6 -0.000128193 -0.000089933 0.000165139 13 1 -0.000069099 -0.000018622 -0.000060626 14 1 0.000088279 0.000041277 0.000041933 15 6 0.001012043 -0.001086435 -0.000619792 16 6 0.001034095 0.001120671 0.000483717 17 8 0.001129706 0.000149741 0.000414731 18 1 0.000219160 0.000867954 -0.000884225 19 1 0.000187888 -0.000516387 -0.000254213 20 8 -0.000575962 -0.000124485 -0.000523640 21 6 -0.000324679 -0.000483224 -0.000483691 22 1 -0.000001038 0.000140041 -0.000021066 23 1 0.000023773 -0.000018647 0.000193716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550462 RMS 0.000471810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140994 RMS 0.000209940 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01317 0.00070 0.00129 0.00305 0.00454 Eigenvalues --- 0.00606 0.01004 0.01078 0.01166 0.01316 Eigenvalues --- 0.01494 0.01512 0.01875 0.02233 0.02617 Eigenvalues --- 0.02768 0.02965 0.03045 0.03334 0.03461 Eigenvalues --- 0.04173 0.04378 0.05152 0.05262 0.05751 Eigenvalues --- 0.06199 0.06299 0.06426 0.07372 0.07746 Eigenvalues --- 0.08802 0.09179 0.09565 0.10711 0.11128 Eigenvalues --- 0.11812 0.11996 0.13403 0.15611 0.16535 Eigenvalues --- 0.20919 0.23290 0.24144 0.24528 0.26960 Eigenvalues --- 0.27952 0.28548 0.29752 0.29880 0.30533 Eigenvalues --- 0.31431 0.31842 0.32561 0.33450 0.34940 Eigenvalues --- 0.35057 0.35863 0.36024 0.36093 0.40459 Eigenvalues --- 0.44475 0.49498 0.50758 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D71 1 -0.46392 -0.40327 -0.22655 0.22009 -0.18771 D83 D89 D76 D84 A40 1 -0.18327 0.17330 0.17315 -0.16513 0.15405 RFO step: Lambda0=1.909853601D-05 Lambda=-2.30804436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01719400 RMS(Int)= 0.00037243 Iteration 2 RMS(Cart)= 0.00043954 RMS(Int)= 0.00012059 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61669 0.00057 0.00000 0.00267 0.00271 2.61940 R2 2.66123 0.00021 0.00000 0.00118 0.00128 2.66251 R3 2.05649 0.00003 0.00000 0.00013 0.00013 2.05661 R4 2.05817 -0.00001 0.00000 -0.00019 -0.00019 2.05799 R5 2.86272 0.00010 0.00000 0.00024 0.00021 2.86293 R6 4.39050 0.00114 0.00000 0.00276 0.00278 4.39328 R7 2.61590 0.00114 0.00000 0.00437 0.00443 2.62033 R8 2.05787 -0.00004 0.00000 0.00031 0.00034 2.05822 R9 2.86187 0.00022 0.00000 0.00123 0.00115 2.86302 R10 4.35493 0.00067 0.00000 0.01937 0.01939 4.37432 R11 4.72357 0.00054 0.00000 0.04177 0.04168 4.76525 R12 2.05662 0.00000 0.00000 -0.00013 -0.00013 2.05649 R13 4.88546 0.00061 0.00000 0.07560 0.07556 4.96103 R14 2.06935 0.00037 0.00000 0.00132 0.00132 2.07067 R15 2.07666 -0.00008 0.00000 -0.00001 -0.00001 2.07664 R16 2.94487 0.00008 0.00000 -0.00029 -0.00034 2.94452 R17 4.63354 0.00030 0.00000 0.09151 0.09156 4.72509 R18 2.07055 -0.00008 0.00000 -0.00019 -0.00019 2.07035 R19 2.07672 -0.00001 0.00000 0.00003 0.00003 2.07675 R20 2.61958 0.00050 0.00000 0.00396 0.00395 2.62353 R21 2.63115 0.00057 0.00000 0.00216 0.00214 2.63330 R22 2.03463 -0.00009 0.00000 0.00087 0.00094 2.03558 R23 2.03534 -0.00019 0.00000 0.00021 0.00021 2.03555 R24 2.63507 -0.00081 0.00000 -0.00521 -0.00516 2.62992 R25 2.69408 -0.00040 0.00000 -0.00309 -0.00314 2.69095 R26 2.69095 0.00019 0.00000 0.00395 0.00395 2.69490 R27 2.07549 -0.00002 0.00000 0.00125 0.00125 2.07674 R28 2.07646 -0.00002 0.00000 -0.00191 -0.00191 2.07455 A1 2.06765 0.00005 0.00000 0.00079 0.00076 2.06841 A2 2.10043 -0.00008 0.00000 -0.00108 -0.00106 2.09936 A3 2.09008 0.00001 0.00000 0.00001 0.00003 2.09011 A4 2.08192 -0.00011 0.00000 0.00021 0.00026 2.08218 A5 2.10054 0.00000 0.00000 -0.00037 -0.00040 2.10014 A6 1.72235 0.00021 0.00000 0.00164 0.00164 1.72398 A7 2.01643 0.00009 0.00000 0.00069 0.00066 2.01708 A8 1.74240 -0.00003 0.00000 -0.00281 -0.00281 1.73959 A9 1.63119 -0.00012 0.00000 -0.00014 -0.00013 1.63105 A10 2.08191 -0.00009 0.00000 -0.00123 -0.00128 2.08063 A11 2.10419 -0.00012 0.00000 -0.00539 -0.00542 2.09876 A12 1.72757 0.00030 0.00000 0.00246 0.00243 1.73000 A13 1.58585 0.00016 0.00000 -0.00147 -0.00146 1.58440 A14 2.01770 0.00015 0.00000 -0.00219 -0.00235 2.01535 A15 1.72773 -0.00009 0.00000 0.01239 0.01243 1.74016 A16 1.62879 -0.00007 0.00000 0.00620 0.00621 1.63500 A17 2.05823 -0.00009 0.00000 0.00450 0.00446 2.06269 A18 2.06834 -0.00023 0.00000 -0.00123 -0.00124 2.06710 A19 2.08976 0.00016 0.00000 0.00075 0.00076 2.09052 A20 2.09995 0.00003 0.00000 -0.00014 -0.00014 2.09982 A21 1.90757 0.00001 0.00000 0.00289 0.00288 1.91045 A22 1.88276 -0.00005 0.00000 -0.00350 -0.00349 1.87928 A23 1.96636 0.00010 0.00000 0.00167 0.00166 1.96802 A24 1.84550 0.00001 0.00000 -0.00155 -0.00153 1.84397 A25 1.94776 -0.00005 0.00000 0.00141 0.00136 1.94913 A26 1.90887 -0.00002 0.00000 -0.00132 -0.00131 1.90756 A27 1.96575 0.00018 0.00000 -0.01620 -0.01619 1.94956 A28 1.96872 0.00006 0.00000 -0.00038 -0.00036 1.96836 A29 1.91186 0.00000 0.00000 -0.00163 -0.00164 1.91022 A30 1.87776 -0.00004 0.00000 0.00240 0.00240 1.88016 A31 1.94792 -0.00006 0.00000 0.00121 0.00119 1.94911 A32 1.90699 0.00005 0.00000 0.00042 0.00042 1.90742 A33 1.84514 -0.00001 0.00000 -0.00206 -0.00205 1.84309 A34 1.87157 -0.00003 0.00000 -0.00714 -0.00710 1.86446 A35 1.85381 0.00007 0.00000 0.01027 0.01029 1.86410 A36 1.90387 -0.00010 0.00000 -0.00151 -0.00167 1.90220 A37 2.23393 -0.00035 0.00000 -0.01331 -0.01327 2.22067 A38 1.99061 0.00047 0.00000 0.00609 0.00607 1.99668 A39 1.85877 -0.00006 0.00000 0.00549 0.00548 1.86425 A40 1.53254 0.00017 0.00000 0.01219 0.01228 1.54482 A41 1.85757 0.00008 0.00000 0.00871 0.00882 1.86639 A42 2.23198 -0.00023 0.00000 -0.01499 -0.01504 2.21693 A43 1.90356 0.00001 0.00000 -0.00060 -0.00091 1.90266 A44 1.99498 0.00011 0.00000 -0.00003 -0.00014 1.99484 A45 1.52032 -0.00010 0.00000 -0.01063 -0.01063 1.50969 A46 1.55667 0.00001 0.00000 -0.03436 -0.03443 1.52223 A47 1.86811 -0.00025 0.00000 -0.00268 -0.00346 1.86465 A48 1.46973 -0.00005 0.00000 -0.01558 -0.01552 1.45421 A49 1.86740 0.00011 0.00000 -0.00208 -0.00290 1.86451 A50 1.87490 0.00022 0.00000 -0.00187 -0.00257 1.87233 A51 1.91600 0.00008 0.00000 0.00349 0.00367 1.91967 A52 1.91558 -0.00003 0.00000 0.00158 0.00173 1.91731 A53 1.91888 -0.00020 0.00000 -0.00097 -0.00078 1.91810 A54 1.91605 0.00001 0.00000 -0.00058 -0.00036 1.91569 A55 1.92188 -0.00008 0.00000 -0.00163 -0.00168 1.92020 D1 2.99555 -0.00004 0.00000 -0.00100 -0.00096 2.99459 D2 -0.59458 -0.00010 0.00000 0.00049 0.00051 -0.59406 D3 1.13709 -0.00011 0.00000 0.00125 0.00127 1.13836 D4 0.09302 0.00006 0.00000 0.00028 0.00029 0.09332 D5 2.78609 0.00001 0.00000 0.00177 0.00177 2.78785 D6 -1.76543 0.00000 0.00000 0.00253 0.00252 -1.76291 D7 -0.00056 -0.00005 0.00000 -0.00294 -0.00296 -0.00352 D8 -2.90402 0.00011 0.00000 -0.00005 -0.00007 -2.90409 D9 2.90342 -0.00016 0.00000 -0.00437 -0.00436 2.89906 D10 -0.00004 -0.00001 0.00000 -0.00148 -0.00147 -0.00151 D11 0.56846 0.00015 0.00000 -0.00579 -0.00577 0.56269 D12 2.74951 0.00012 0.00000 -0.00573 -0.00573 2.74378 D13 -1.53595 0.00008 0.00000 -0.00770 -0.00770 -1.54365 D14 -3.00565 0.00006 0.00000 -0.00446 -0.00443 -3.01008 D15 -0.82460 0.00002 0.00000 -0.00440 -0.00439 -0.82899 D16 1.17313 -0.00002 0.00000 -0.00637 -0.00636 1.16676 D17 -1.21460 -0.00002 0.00000 -0.00756 -0.00753 -1.22214 D18 0.96644 -0.00006 0.00000 -0.00750 -0.00749 0.95895 D19 2.96417 -0.00010 0.00000 -0.00947 -0.00947 2.95471 D20 -0.98938 -0.00003 0.00000 0.00201 0.00200 -0.98738 D21 1.26239 -0.00022 0.00000 -0.00857 -0.00850 1.25389 D22 -3.01861 -0.00005 0.00000 -0.00405 -0.00386 -3.02248 D23 -3.11721 0.00004 0.00000 0.00210 0.00205 -3.11516 D24 -0.86544 -0.00016 0.00000 -0.00848 -0.00845 -0.87389 D25 1.13674 0.00002 0.00000 -0.00395 -0.00382 1.13292 D26 1.12984 -0.00002 0.00000 0.00186 0.00183 1.13167 D27 -2.90158 -0.00021 0.00000 -0.00872 -0.00867 -2.91025 D28 -0.89940 -0.00004 0.00000 -0.00420 -0.00403 -0.90343 D29 -2.98539 -0.00001 0.00000 -0.01410 -0.01411 -2.99950 D30 -0.08336 -0.00014 0.00000 -0.01688 -0.01689 -0.10025 D31 0.59186 0.00012 0.00000 0.00932 0.00928 0.60115 D32 -2.78929 -0.00002 0.00000 0.00654 0.00651 -2.78279 D33 -1.14113 0.00004 0.00000 0.00179 0.00181 -1.13932 D34 1.76090 -0.00009 0.00000 -0.00099 -0.00097 1.75993 D35 -1.56473 0.00016 0.00000 0.00704 0.00705 -1.55768 D36 1.33729 0.00003 0.00000 0.00426 0.00428 1.34157 D37 -2.73109 -0.00016 0.00000 -0.01966 -0.01960 -2.75068 D38 1.55348 -0.00015 0.00000 -0.01746 -0.01741 1.53606 D39 -0.55520 -0.00015 0.00000 -0.01448 -0.01445 -0.56965 D40 0.83095 0.00002 0.00000 0.00268 0.00268 0.83362 D41 -1.16768 0.00002 0.00000 0.00488 0.00486 -1.16282 D42 3.00684 0.00003 0.00000 0.00786 0.00782 3.01466 D43 -0.94267 0.00013 0.00000 -0.01396 -0.01397 -0.95664 D44 -2.94129 0.00014 0.00000 -0.01176 -0.01179 -2.95308 D45 1.23322 0.00014 0.00000 -0.00878 -0.00883 1.22439 D46 -0.82102 -0.00011 0.00000 -0.02220 -0.02220 -0.84322 D47 -2.81964 -0.00010 0.00000 -0.01999 -0.02002 -2.83965 D48 1.35487 -0.00009 0.00000 -0.01701 -0.01705 1.33782 D49 0.98388 -0.00003 0.00000 0.00126 0.00129 0.98517 D50 3.01775 -0.00013 0.00000 0.00115 0.00097 3.01872 D51 3.10903 -0.00007 0.00000 0.00418 0.00425 3.11328 D52 -1.14028 -0.00017 0.00000 0.00407 0.00393 -1.13635 D53 -1.13942 0.00006 0.00000 0.00500 0.00506 -1.13436 D54 0.89446 -0.00005 0.00000 0.00489 0.00473 0.89919 D55 -0.77069 -0.00032 0.00000 -0.00610 -0.00617 -0.77686 D56 0.78654 0.00000 0.00000 0.00839 0.00832 0.79487 D57 2.80909 -0.00005 0.00000 0.00489 0.00485 2.81393 D58 -1.40016 -0.00010 0.00000 0.00313 0.00308 -1.39708 D59 -0.00877 0.00002 0.00000 0.01201 0.01200 0.00323 D60 -2.17005 0.00002 0.00000 0.01352 0.01354 -2.15651 D61 2.07883 0.00004 0.00000 0.01508 0.01509 2.09393 D62 2.14493 0.00007 0.00000 0.01814 0.01811 2.16304 D63 -0.01635 0.00007 0.00000 0.01965 0.01964 0.00330 D64 -2.05065 0.00009 0.00000 0.02121 0.02120 -2.02945 D65 -2.10245 0.00003 0.00000 0.01625 0.01622 -2.08622 D66 2.01946 0.00004 0.00000 0.01777 0.01776 2.03722 D67 -0.01484 0.00006 0.00000 0.01932 0.01931 0.00447 D68 -0.07383 0.00001 0.00000 -0.00812 -0.00813 -0.08196 D69 1.79544 -0.00024 0.00000 -0.00851 -0.00872 1.78672 D70 0.00328 0.00001 0.00000 -0.00179 -0.00181 0.00147 D71 -1.74841 -0.00006 0.00000 -0.01614 -0.01605 -1.76447 D72 2.00147 0.00007 0.00000 0.01087 0.01087 2.01234 D73 -1.99732 0.00000 0.00000 -0.00932 -0.00930 -2.00662 D74 2.53418 -0.00006 0.00000 -0.02367 -0.02354 2.51064 D75 0.00088 0.00007 0.00000 0.00334 0.00338 0.00426 D76 1.75795 -0.00020 0.00000 0.00324 0.00321 1.76117 D77 0.00626 -0.00027 0.00000 -0.01111 -0.01103 -0.00477 D78 -2.52704 -0.00014 0.00000 0.01590 0.01589 -2.51115 D79 -0.40496 0.00002 0.00000 0.00432 0.00436 -0.40060 D80 -1.94548 0.00003 0.00000 0.04343 0.04346 -1.90202 D81 1.60710 -0.00003 0.00000 0.00062 0.00062 1.60772 D82 0.06659 -0.00003 0.00000 0.03973 0.03972 0.10630 D83 -2.05461 -0.00014 0.00000 -0.01711 -0.01720 -2.07182 D84 2.68806 -0.00014 0.00000 0.02200 0.02190 2.70996 D85 -2.24016 0.00009 0.00000 0.00280 0.00289 -2.23727 D86 1.53992 0.00006 0.00000 0.01845 0.01861 1.55853 D87 1.93093 -0.00010 0.00000 -0.03433 -0.03432 1.89661 D88 -0.06804 -0.00007 0.00000 -0.04490 -0.04484 -0.11288 D89 -2.69191 0.00016 0.00000 -0.01617 -0.01598 -2.70789 D90 -1.62105 0.00008 0.00000 -0.04507 -0.04509 -1.66615 D91 0.46502 0.00002 0.00000 -0.04538 -0.04549 0.41953 D92 2.57971 -0.00004 0.00000 -0.04417 -0.04412 2.53559 D93 -0.10739 -0.00002 0.00000 -0.06668 -0.06662 -0.17402 D94 1.97867 -0.00008 0.00000 -0.06699 -0.06701 1.91166 D95 -2.18982 -0.00014 0.00000 -0.06578 -0.06565 -2.25547 D96 0.10784 0.00009 0.00000 0.06874 0.06879 0.17663 D97 -1.97639 -0.00003 0.00000 0.06620 0.06633 -1.91006 D98 2.18996 0.00019 0.00000 0.06922 0.06915 2.25911 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.132055 0.001800 NO RMS Displacement 0.017246 0.001200 NO Predicted change in Energy=-1.137338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113799 0.743873 -0.649888 2 6 0 -1.173354 1.373918 0.150082 3 6 0 -1.194383 -1.355620 0.067890 4 6 0 -2.126576 -0.664408 -0.691023 5 1 0 -2.669684 1.311018 -1.394040 6 1 0 -1.059082 2.455145 0.087651 7 1 0 -1.103357 -2.434002 -0.054913 8 1 0 -2.693248 -1.177359 -1.465651 9 6 0 -0.749967 -0.812962 1.410788 10 1 0 0.227800 -1.234564 1.669435 11 1 0 -1.446876 -1.192239 2.171100 12 6 0 -0.735565 0.744468 1.456739 13 1 0 0.250424 1.131961 1.735982 14 1 0 -1.422378 1.090820 2.241633 15 6 0 0.736050 -0.675477 -1.013359 16 6 0 0.750219 0.712245 -0.975472 17 8 0 1.808124 -1.160392 -0.266832 18 1 0 0.451264 -1.302008 -1.842019 19 1 0 0.481800 1.385584 -1.772250 20 8 0 1.833214 1.133894 -0.209874 21 6 0 2.415490 -0.035938 0.361221 22 1 0 2.222395 -0.060013 1.442818 23 1 0 3.496896 -0.042375 0.172289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386125 0.000000 3 C 2.401750 2.730857 0.000000 4 C 1.408940 2.402262 1.386617 0.000000 5 H 1.088313 2.151110 3.380046 2.165989 0.000000 6 H 2.141225 1.089040 3.813218 3.387844 2.469509 7 H 3.387311 3.814076 1.089161 2.140811 4.274554 8 H 2.166187 3.380782 2.151772 1.088249 2.489518 9 C 2.920644 2.559508 1.515044 2.516889 4.007950 10 H 3.844029 3.328040 2.145275 3.382296 4.925473 11 H 3.485870 3.277879 2.124603 2.988702 4.524575 12 C 2.517421 1.514999 2.559255 2.921083 3.491238 13 H 3.381203 2.144940 3.325366 3.842841 4.284406 14 H 2.993214 2.125264 3.280581 3.489583 3.849984 15 C 3.204419 3.033057 2.314793 2.880738 3.961073 16 C 2.882638 2.324826 3.024260 3.201880 3.497065 17 O 4.376578 3.935195 3.027409 3.988459 5.237292 18 H 3.490896 3.710583 2.521662 2.894233 4.094985 19 H 2.899762 2.536736 3.702689 3.489290 3.174973 20 O 3.990569 3.037537 3.929526 4.375538 4.659369 21 C 4.705837 3.861615 3.854709 4.704525 5.545649 22 H 4.881416 3.906205 3.904279 4.881815 5.818928 23 H 5.724863 4.880329 4.872741 5.723257 6.504750 6 7 8 9 10 6 H 0.000000 7 H 4.891425 0.000000 8 H 4.275317 2.469227 0.000000 9 C 3.539317 2.213805 3.490419 0.000000 10 H 4.215692 2.486766 4.285389 1.095753 0.000000 11 H 4.218359 2.571986 3.844427 1.098912 1.748714 12 C 2.214832 3.538790 4.008280 1.558175 2.211308 13 H 2.486487 4.213801 4.924288 2.211167 2.367569 14 H 2.575462 4.219037 4.528102 2.183307 2.908250 15 C 3.772998 2.719273 3.495216 2.846688 2.787163 16 C 2.727911 3.765905 3.958325 3.204848 3.325436 17 O 4.628027 3.184920 4.658305 3.078789 2.500411 18 H 4.485640 2.625262 3.169407 3.501838 3.519203 19 H 2.641497 4.477857 4.091895 4.059875 4.333000 20 O 3.193681 4.623564 5.235239 3.617958 3.423266 21 C 4.284038 4.278570 5.544322 3.424247 2.816756 22 H 4.350929 4.351971 5.819897 3.066413 2.325798 23 H 5.196316 5.189781 6.502993 4.490381 3.788106 11 12 13 14 15 11 H 0.000000 12 C 2.183371 0.000000 13 H 2.910681 1.095583 0.000000 14 H 2.284280 1.098968 1.748041 0.000000 15 C 3.895252 3.206755 3.325889 4.286443 0.000000 16 C 4.284297 2.850306 2.788895 3.900418 1.388311 17 O 4.066885 3.615182 3.419440 4.668672 1.393481 18 H 4.440732 4.059363 4.332046 5.090420 1.077182 19 H 5.090675 3.509898 3.524989 4.452419 2.211002 20 O 4.673213 3.086727 2.508302 4.075613 2.263444 21 C 4.419340 3.426126 2.818060 4.419815 2.262520 22 H 3.908437 3.065438 2.322803 3.904727 2.936123 23 H 5.455118 4.492512 3.789957 5.455784 3.070643 16 17 18 19 20 16 C 0.000000 17 O 2.264532 0.000000 18 H 2.213028 2.083828 0.000000 19 H 1.077167 3.241514 2.688671 0.000000 20 O 1.391693 2.295130 3.241497 2.081031 0.000000 21 C 2.262665 1.423987 3.211757 3.211165 1.426079 22 H 2.934589 2.074935 3.933142 3.931422 2.075636 23 H 3.071000 2.072375 3.862640 3.861490 2.073040 21 22 23 21 C 0.000000 22 H 1.098961 0.000000 23 H 1.097805 1.799696 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 -2.112580 0.702736 -0.723797 2 6 0 -1.199669 1.365808 0.081357 3 6 0 -1.190519 -1.365031 0.077795 4 6 0 -2.109819 -0.706202 -0.724414 5 1 0 -2.654825 1.242125 -1.498041 6 1 0 -1.094935 2.445990 -0.009441 7 1 0 -1.085271 -2.445425 -0.011337 8 1 0 -2.650960 -1.247390 -1.498084 9 6 0 -0.786592 -0.779183 1.415323 10 1 0 0.188436 -1.182388 1.710991 11 1 0 -1.499005 -1.144131 2.168243 12 6 0 -0.789388 0.778989 1.416473 13 1 0 0.185015 1.185177 1.709482 14 1 0 -1.499799 1.140144 2.173185 15 6 0 0.760151 -0.694981 -0.973009 16 6 0 0.759076 0.693328 -0.975006 17 8 0 1.817479 -1.146426 -0.185579 18 1 0 0.503351 -1.348143 -1.790172 19 1 0 0.504456 1.340518 -1.797564 20 8 0 1.817513 1.148687 -0.194513 21 6 0 2.396807 0.002217 0.424944 22 1 0 2.176052 0.007076 1.501493 23 1 0 3.482748 0.002273 0.263984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9088782 1.0130740 0.9490917 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 650.5369878761 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= 1.05D-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 0.001009 0.001882 0.000333 Ang= 0.25 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) = -500.488656538 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000142612 -0.000176199 0.000283382 2 6 -0.000346169 -0.000318732 -0.000225880 3 6 -0.001030072 0.000007097 0.000142432 4 6 0.000398284 0.000205714 0.000332159 5 1 0.000027293 0.000004524 -0.000007595 6 1 -0.000063590 -0.000017414 -0.000021300 7 1 0.000085373 0.000051715 -0.000113691 8 1 0.000067765 0.000012230 -0.000062500 9 6 0.000148948 -0.000018538 0.000083756 10 1 -0.000184673 0.000067470 0.000038119 11 1 -0.000033007 0.000045337 -0.000031976 12 6 0.000041392 0.000113929 0.000113569 13 1 -0.000042379 -0.000009452 0.000024240 14 1 -0.000072959 -0.000033074 -0.000056251 15 6 0.000094037 0.000003052 0.000267306 16 6 0.000404329 -0.000498480 -0.000882412 17 8 -0.000109706 -0.000170834 -0.000213998 18 1 0.000305715 -0.000015629 0.000022194 19 1 -0.000240040 0.000208915 0.000147344 20 8 0.000789630 -0.000137777 0.001029447 21 6 -0.000200479 0.000721672 -0.000545485 22 1 -0.000079024 -0.000040186 -0.000188106 23 1 -0.000103281 -0.000005342 -0.000134755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030072 RMS 0.000298679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738137 RMS 0.000123808 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01282 0.00097 0.00124 0.00299 0.00465 Eigenvalues --- 0.00576 0.01020 0.01075 0.01158 0.01335 Eigenvalues --- 0.01497 0.01514 0.01874 0.02232 0.02615 Eigenvalues --- 0.02767 0.02962 0.03046 0.03333 0.03463 Eigenvalues --- 0.04172 0.04359 0.05153 0.05258 0.05732 Eigenvalues --- 0.06178 0.06298 0.06423 0.07368 0.07743 Eigenvalues --- 0.08811 0.09171 0.09565 0.10710 0.11112 Eigenvalues --- 0.11809 0.11989 0.13393 0.15603 0.16512 Eigenvalues --- 0.20854 0.23279 0.24139 0.24478 0.26917 Eigenvalues --- 0.27951 0.28520 0.29717 0.29876 0.30528 Eigenvalues --- 0.31429 0.31836 0.32561 0.33444 0.34888 Eigenvalues --- 0.35032 0.35831 0.36021 0.36092 0.40459 Eigenvalues --- 0.44436 0.49490 0.50774 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D89 1 -0.46462 -0.41146 -0.21888 0.21579 0.18524 D71 D83 D84 D76 D2 1 -0.18268 -0.18202 -0.17996 0.17396 -0.15482 RFO step: Lambda0=1.239038605D-05 Lambda=-4.12168760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693831 RMS(Int)= 0.00004731 Iteration 2 RMS(Cart)= 0.00005394 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61940 -0.00038 0.00000 0.00097 0.00098 2.62037 R2 2.66251 -0.00030 0.00000 -0.00272 -0.00271 2.65980 R3 2.05661 -0.00001 0.00000 0.00000 0.00000 2.05661 R4 2.05799 -0.00002 0.00000 0.00003 0.00003 2.05802 R5 2.86293 -0.00006 0.00000 0.00010 0.00010 2.86303 R6 4.39328 0.00027 0.00000 -0.00789 -0.00788 4.38540 R7 2.62033 -0.00046 0.00000 0.00047 0.00047 2.62080 R8 2.05822 -0.00003 0.00000 -0.00012 -0.00013 2.05809 R9 2.86302 -0.00005 0.00000 0.00055 0.00055 2.86357 R10 4.37432 0.00026 0.00000 -0.01388 -0.01392 4.36041 R11 4.76525 0.00014 0.00000 0.01091 0.01091 4.77616 R12 2.05649 0.00000 0.00000 0.00009 0.00009 2.05658 R13 4.96103 -0.00001 0.00000 0.00571 0.00571 4.96674 R14 2.07067 -0.00005 0.00000 -0.00040 -0.00039 2.07028 R15 2.07664 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R16 2.94452 -0.00012 0.00000 0.00016 0.00016 2.94468 R17 4.72509 0.00032 0.00000 0.01943 0.01944 4.74453 R18 2.07035 -0.00004 0.00000 -0.00001 -0.00001 2.07034 R19 2.07675 0.00000 0.00000 -0.00012 -0.00012 2.07663 R20 2.62353 -0.00003 0.00000 0.00225 0.00225 2.62578 R21 2.63330 -0.00040 0.00000 -0.00055 -0.00055 2.63275 R22 2.03558 -0.00013 0.00000 0.00045 0.00046 2.03604 R23 2.03555 0.00008 0.00000 0.00005 0.00005 2.03560 R24 2.62992 0.00063 0.00000 0.00226 0.00226 2.63218 R25 2.69095 0.00009 0.00000 0.00091 0.00091 2.69185 R26 2.69490 -0.00074 0.00000 -0.00395 -0.00396 2.69094 R27 2.07674 -0.00017 0.00000 -0.00074 -0.00074 2.07600 R28 2.07455 -0.00008 0.00000 0.00040 0.00040 2.07495 A1 2.06841 0.00003 0.00000 -0.00076 -0.00076 2.06764 A2 2.09936 -0.00004 0.00000 -0.00031 -0.00031 2.09906 A3 2.09011 0.00000 0.00000 0.00034 0.00034 2.09045 A4 2.08218 0.00001 0.00000 -0.00122 -0.00122 2.08096 A5 2.10014 0.00000 0.00000 -0.00113 -0.00114 2.09900 A6 1.72398 0.00002 0.00000 0.00307 0.00307 1.72706 A7 2.01708 -0.00004 0.00000 -0.00034 -0.00035 2.01674 A8 1.73959 -0.00005 0.00000 0.00021 0.00021 1.73980 A9 1.63105 0.00008 0.00000 0.00292 0.00292 1.63398 A10 2.08063 0.00004 0.00000 0.00016 0.00017 2.08080 A11 2.09876 -0.00003 0.00000 -0.00177 -0.00178 2.09698 A12 1.73000 -0.00004 0.00000 0.00054 0.00054 1.73054 A13 1.58440 0.00002 0.00000 -0.00021 -0.00019 1.58420 A14 2.01535 0.00003 0.00000 0.00074 0.00074 2.01610 A15 1.74016 -0.00007 0.00000 -0.00341 -0.00342 1.73673 A16 1.63500 0.00001 0.00000 0.00484 0.00485 1.63984 A17 2.06269 -0.00004 0.00000 0.00439 0.00437 2.06705 A18 2.06710 0.00010 0.00000 -0.00057 -0.00058 2.06652 A19 2.09052 -0.00005 0.00000 0.00008 0.00008 2.09060 A20 2.09982 -0.00005 0.00000 -0.00024 -0.00024 2.09958 A21 1.91045 -0.00002 0.00000 0.00079 0.00081 1.91126 A22 1.87928 -0.00002 0.00000 -0.00014 -0.00014 1.87913 A23 1.96802 0.00000 0.00000 -0.00083 -0.00084 1.96718 A24 1.84397 0.00007 0.00000 0.00063 0.00063 1.84460 A25 1.94913 0.00001 0.00000 -0.00013 -0.00014 1.94898 A26 1.90756 -0.00004 0.00000 -0.00023 -0.00023 1.90733 A27 1.94956 -0.00001 0.00000 -0.00752 -0.00752 1.94203 A28 1.96836 -0.00009 0.00000 -0.00127 -0.00127 1.96710 A29 1.91022 0.00002 0.00000 0.00066 0.00066 1.91088 A30 1.88016 0.00003 0.00000 -0.00015 -0.00015 1.88002 A31 1.94911 0.00005 0.00000 0.00013 0.00013 1.94924 A32 1.90742 -0.00001 0.00000 -0.00036 -0.00036 1.90706 A33 1.84309 0.00000 0.00000 0.00112 0.00112 1.84421 A34 1.86446 0.00002 0.00000 0.00335 0.00336 1.86782 A35 1.86410 0.00006 0.00000 0.00137 0.00137 1.86547 A36 1.90220 0.00001 0.00000 -0.00090 -0.00093 1.90126 A37 2.22067 0.00005 0.00000 -0.00543 -0.00552 2.21515 A38 1.99668 -0.00009 0.00000 -0.00455 -0.00462 1.99206 A39 1.86425 -0.00014 0.00000 -0.00360 -0.00361 1.86064 A40 1.54482 -0.00008 0.00000 -0.00241 -0.00240 1.54242 A41 1.86639 0.00006 0.00000 -0.00043 -0.00041 1.86598 A42 2.21693 0.00009 0.00000 0.00370 0.00369 2.22062 A43 1.90266 0.00003 0.00000 0.00036 0.00034 1.90299 A44 1.99484 -0.00002 0.00000 0.00008 0.00007 1.99491 A45 1.50969 -0.00002 0.00000 -0.00157 -0.00158 1.50811 A46 1.52223 0.00010 0.00000 0.00913 0.00913 1.53137 A47 1.86465 -0.00010 0.00000 0.00116 0.00113 1.86578 A48 1.45421 0.00008 0.00000 -0.01234 -0.01235 1.44186 A49 1.86451 -0.00033 0.00000 0.00096 0.00087 1.86538 A50 1.87233 0.00042 0.00000 0.00243 0.00237 1.87470 A51 1.91967 -0.00023 0.00000 -0.00215 -0.00213 1.91754 A52 1.91731 -0.00009 0.00000 -0.00129 -0.00128 1.91603 A53 1.91810 -0.00012 0.00000 -0.00065 -0.00064 1.91746 A54 1.91569 -0.00012 0.00000 0.00045 0.00048 1.91617 A55 1.92020 0.00014 0.00000 0.00122 0.00121 1.92141 D1 2.99459 0.00003 0.00000 -0.00046 -0.00046 2.99413 D2 -0.59406 -0.00004 0.00000 -0.00731 -0.00731 -0.60138 D3 1.13836 0.00007 0.00000 -0.00224 -0.00224 1.13612 D4 0.09332 0.00003 0.00000 0.00290 0.00290 0.09622 D5 2.78785 -0.00003 0.00000 -0.00395 -0.00395 2.78390 D6 -1.76291 0.00007 0.00000 0.00112 0.00112 -1.76179 D7 -0.00352 0.00002 0.00000 0.00274 0.00274 -0.00078 D8 -2.90409 0.00004 0.00000 0.00616 0.00616 -2.89793 D9 2.89906 0.00001 0.00000 -0.00069 -0.00069 2.89837 D10 -0.00151 0.00002 0.00000 0.00273 0.00273 0.00121 D11 0.56269 0.00001 0.00000 0.00336 0.00336 0.56605 D12 2.74378 0.00002 0.00000 0.00311 0.00311 2.74689 D13 -1.54365 0.00005 0.00000 0.00469 0.00469 -1.53896 D14 -3.01008 -0.00004 0.00000 -0.00346 -0.00346 -3.01354 D15 -0.82899 -0.00002 0.00000 -0.00371 -0.00371 -0.83270 D16 1.16676 0.00001 0.00000 -0.00213 -0.00213 1.16463 D17 -1.22214 -0.00006 0.00000 -0.00182 -0.00181 -1.22395 D18 0.95895 -0.00004 0.00000 -0.00207 -0.00206 0.95689 D19 2.95471 -0.00001 0.00000 -0.00049 -0.00048 2.95422 D20 -0.98738 0.00004 0.00000 0.00194 0.00193 -0.98544 D21 1.25389 0.00008 0.00000 0.00425 0.00425 1.25815 D22 -3.02248 0.00005 0.00000 0.00350 0.00351 -3.01897 D23 -3.11516 0.00004 0.00000 0.00225 0.00225 -3.11292 D24 -0.87389 0.00008 0.00000 0.00456 0.00457 -0.86932 D25 1.13292 0.00004 0.00000 0.00381 0.00382 1.13675 D26 1.13167 0.00007 0.00000 0.00193 0.00192 1.13359 D27 -2.91025 0.00011 0.00000 0.00424 0.00424 -2.90600 D28 -0.90343 0.00007 0.00000 0.00349 0.00350 -0.89993 D29 -2.99950 0.00005 0.00000 0.00299 0.00300 -2.99650 D30 -0.10025 0.00004 0.00000 -0.00040 -0.00040 -0.10065 D31 0.60115 -0.00005 0.00000 0.00493 0.00492 0.60607 D32 -2.78279 -0.00007 0.00000 0.00153 0.00153 -2.78126 D33 -1.13932 -0.00004 0.00000 -0.00068 -0.00069 -1.14001 D34 1.75993 -0.00005 0.00000 -0.00408 -0.00409 1.75584 D35 -1.55768 -0.00001 0.00000 0.00041 0.00043 -1.55725 D36 1.34157 -0.00002 0.00000 -0.00298 -0.00297 1.33860 D37 -2.75068 0.00010 0.00000 -0.00781 -0.00779 -2.75847 D38 1.53606 0.00003 0.00000 -0.00887 -0.00887 1.52720 D39 -0.56965 0.00009 0.00000 -0.00797 -0.00797 -0.57762 D40 0.83362 -0.00001 0.00000 -0.00583 -0.00582 0.82780 D41 -1.16282 -0.00007 0.00000 -0.00689 -0.00690 -1.16971 D42 3.01466 -0.00002 0.00000 -0.00599 -0.00600 3.00866 D43 -0.95664 0.00005 0.00000 -0.00455 -0.00455 -0.96119 D44 -2.95308 -0.00001 0.00000 -0.00562 -0.00562 -2.95871 D45 1.22439 0.00005 0.00000 -0.00472 -0.00473 1.21967 D46 -0.84322 0.00007 0.00000 -0.00593 -0.00592 -0.84914 D47 -2.83965 0.00001 0.00000 -0.00700 -0.00700 -2.84665 D48 1.33782 0.00006 0.00000 -0.00610 -0.00610 1.33172 D49 0.98517 -0.00005 0.00000 0.00183 0.00184 0.98701 D50 3.01872 0.00000 0.00000 0.00310 0.00309 3.02181 D51 3.11328 -0.00004 0.00000 0.00115 0.00117 3.11446 D52 -1.13635 0.00001 0.00000 0.00243 0.00242 -1.13393 D53 -1.13436 -0.00001 0.00000 0.00246 0.00247 -1.13189 D54 0.89919 0.00003 0.00000 0.00373 0.00371 0.90291 D55 -0.77686 0.00003 0.00000 0.00127 0.00130 -0.77557 D56 0.79487 -0.00003 0.00000 -0.00262 -0.00263 0.79224 D57 2.81393 -0.00002 0.00000 -0.00208 -0.00208 2.81186 D58 -1.39708 -0.00002 0.00000 -0.00204 -0.00204 -1.39912 D59 0.00323 -0.00004 0.00000 0.00370 0.00370 0.00693 D60 -2.15651 -0.00004 0.00000 0.00369 0.00369 -2.15282 D61 2.09393 -0.00007 0.00000 0.00246 0.00245 2.09638 D62 2.16304 -0.00006 0.00000 0.00402 0.00402 2.16706 D63 0.00330 -0.00006 0.00000 0.00401 0.00401 0.00731 D64 -2.02945 -0.00009 0.00000 0.00278 0.00278 -2.02667 D65 -2.08622 0.00001 0.00000 0.00457 0.00457 -2.08165 D66 2.03722 0.00001 0.00000 0.00456 0.00456 2.04178 D67 0.00447 -0.00002 0.00000 0.00333 0.00333 0.00780 D68 -0.08196 0.00003 0.00000 0.00158 0.00157 -0.08040 D69 1.78672 -0.00008 0.00000 0.00213 0.00209 1.78881 D70 0.00147 0.00000 0.00000 -0.00176 -0.00177 -0.00030 D71 -1.76447 0.00017 0.00000 0.00275 0.00276 -1.76171 D72 2.01234 0.00001 0.00000 -0.00396 -0.00396 2.00838 D73 -2.00662 -0.00009 0.00000 -0.00466 -0.00466 -2.01128 D74 2.51064 0.00009 0.00000 -0.00015 -0.00014 2.51050 D75 0.00426 -0.00008 0.00000 -0.00686 -0.00685 -0.00260 D76 1.76117 0.00000 0.00000 0.01521 0.01519 1.77636 D77 -0.00477 0.00018 0.00000 0.01972 0.01972 0.01495 D78 -2.51115 0.00001 0.00000 0.01301 0.01300 -2.49814 D79 -0.40060 0.00001 0.00000 -0.00172 -0.00171 -0.40231 D80 -1.90202 -0.00010 0.00000 -0.01071 -0.01070 -1.91271 D81 1.60772 0.00006 0.00000 0.00246 0.00247 1.61019 D82 0.10630 -0.00005 0.00000 -0.00653 -0.00652 0.09978 D83 -2.07182 0.00004 0.00000 -0.01516 -0.01516 -2.08698 D84 2.70996 -0.00007 0.00000 -0.02416 -0.02415 2.68580 D85 -2.23727 0.00001 0.00000 -0.01368 -0.01365 -2.25092 D86 1.55853 0.00007 0.00000 0.00605 0.00601 1.56454 D87 1.89661 0.00003 0.00000 0.01295 0.01293 1.90954 D88 -0.11288 0.00014 0.00000 0.01719 0.01719 -0.09569 D89 -2.70789 -0.00004 0.00000 0.00998 0.00999 -2.69790 D90 -1.66615 0.00004 0.00000 0.01559 0.01560 -1.65054 D91 0.41953 0.00002 0.00000 0.01504 0.01504 0.43457 D92 2.53559 -0.00001 0.00000 0.01434 0.01435 2.54994 D93 -0.17402 0.00006 0.00000 0.01667 0.01668 -0.15733 D94 1.91166 0.00004 0.00000 0.01612 0.01612 1.92778 D95 -2.25547 0.00001 0.00000 0.01542 0.01543 -2.24003 D96 0.17663 -0.00015 0.00000 -0.02091 -0.02091 0.15572 D97 -1.91006 -0.00005 0.00000 -0.01940 -0.01938 -1.92944 D98 2.25911 -0.00007 0.00000 -0.02078 -0.02078 2.23833 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.048362 0.001800 NO RMS Displacement 0.006935 0.001200 NO Predicted change in Energy=-1.454184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114563 0.741725 -0.650228 2 6 0 -1.172656 1.372194 0.148583 3 6 0 -1.192757 -1.354708 0.068629 4 6 0 -2.125619 -0.665137 -0.691413 5 1 0 -2.669873 1.308572 -1.395037 6 1 0 -1.059903 2.453549 0.085314 7 1 0 -1.097781 -2.432510 -0.055657 8 1 0 -2.688439 -1.178776 -1.468452 9 6 0 -0.756667 -0.811944 1.414538 10 1 0 0.218327 -1.234593 1.680953 11 1 0 -1.460245 -1.188687 2.169895 12 6 0 -0.739965 0.745607 1.458372 13 1 0 0.245640 1.132071 1.740368 14 1 0 -1.429861 1.093777 2.239661 15 6 0 0.731887 -0.675829 -1.007985 16 6 0 0.750020 0.713073 -0.971377 17 8 0 1.804705 -1.161718 -0.263706 18 1 0 0.458235 -1.297687 -1.844199 19 1 0 0.482299 1.389544 -1.765768 20 8 0 1.831823 1.133093 -0.201036 21 6 0 2.422589 -0.037193 0.354981 22 1 0 2.247563 -0.064603 1.439174 23 1 0 3.500646 -0.044255 0.146697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386643 0.000000 3 C 2.400315 2.728148 0.000000 4 C 1.407508 2.400926 1.386868 0.000000 5 H 1.088313 2.151388 3.378942 2.164907 0.000000 6 H 2.140951 1.089057 3.810610 3.386038 2.468687 7 H 3.385725 3.810918 1.089094 2.141085 4.273302 8 H 2.164983 3.379327 2.151892 1.088294 2.488500 9 C 2.919080 2.558544 1.515334 2.516071 4.006327 10 H 3.844816 3.328412 2.145967 3.383265 4.926571 11 H 3.479614 3.275137 2.124718 2.983942 4.517548 12 C 2.517087 1.515051 2.558853 2.920926 3.490475 13 H 3.381993 2.145461 3.323818 3.842705 4.285106 14 H 2.990688 2.125153 3.280956 3.488417 3.846400 15 C 3.199958 3.026440 2.307429 2.875008 3.957225 16 C 2.882671 2.320654 3.021872 3.201115 3.497109 17 O 4.374146 3.931332 3.021998 3.984592 5.234892 18 H 3.493431 3.709347 2.527437 2.899196 4.096266 19 H 2.899619 2.530597 3.701587 3.489583 3.174931 20 O 3.991103 3.034189 3.925552 4.374409 4.660655 21 C 4.711996 3.867139 3.858571 4.709081 5.550389 22 H 4.903458 3.927838 3.921551 4.901506 5.839481 23 H 5.725681 4.883245 4.873542 5.722131 6.502491 6 7 8 9 10 6 H 0.000000 7 H 4.888239 0.000000 8 H 4.273185 2.469420 0.000000 9 C 3.538677 2.214513 3.489691 0.000000 10 H 4.216909 2.486556 4.286159 1.095547 0.000000 11 H 4.215642 2.575181 3.840069 1.098872 1.748935 12 C 2.214658 3.538467 4.008255 1.558258 2.211121 13 H 2.487961 4.211499 4.923958 2.211330 2.367567 14 H 2.574307 4.220600 4.527541 2.183069 2.906886 15 C 3.768133 2.709343 3.487638 2.846567 2.793984 16 C 2.724275 3.761330 3.955904 3.207550 3.333309 17 O 4.625792 3.175315 4.651887 3.082122 2.510698 18 H 4.483251 2.628287 3.171259 3.511596 3.533869 19 H 2.633819 4.475403 4.091240 4.061519 4.340007 20 O 3.191815 4.617060 5.232959 3.618499 3.428001 21 C 4.290019 4.277753 5.545334 3.439560 2.837383 22 H 4.371883 4.362663 5.836076 3.095888 2.354810 23 H 5.200134 5.185580 6.496201 4.507936 3.813720 11 12 13 14 15 11 H 0.000000 12 C 2.183246 0.000000 13 H 2.912122 1.095579 0.000000 14 H 2.283733 1.098905 1.748731 0.000000 15 C 3.894533 3.204645 3.325416 4.283908 0.000000 16 C 4.285971 2.850401 2.789896 3.899689 1.389503 17 O 4.072227 3.616460 3.421763 4.670815 1.393190 18 H 4.450325 4.064198 4.335671 5.095284 1.077426 19 H 5.090206 3.507658 3.523535 4.448292 2.214113 20 O 4.674365 3.085105 2.506996 4.073957 2.265663 21 C 4.438046 3.439767 2.832946 4.435367 2.263627 22 H 3.942760 3.095502 2.351689 3.937775 2.942696 23 H 5.478457 4.508564 3.810327 5.475903 3.065649 16 17 18 19 20 16 C 0.000000 17 O 2.264509 0.000000 18 H 2.211360 2.080728 0.000000 19 H 1.077193 3.242512 2.688483 0.000000 20 O 1.392890 2.295827 3.239664 2.082155 0.000000 21 C 2.262656 1.424468 3.206856 3.209031 1.423983 22 H 2.942477 2.073543 3.937350 3.937303 2.073066 23 H 3.064242 2.072045 3.845910 3.850158 2.071723 21 22 23 21 C 0.000000 22 H 1.098572 0.000000 23 H 1.098016 1.800313 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 -2.112326 0.698455 -0.728392 2 6 0 -1.198265 1.364461 0.073921 3 6 0 -1.188023 -1.363659 0.080846 4 6 0 -2.107730 -0.709041 -0.724772 5 1 0 -2.653759 1.235124 -1.505091 6 1 0 -1.095095 2.444456 -0.021009 7 1 0 -1.078666 -2.443734 -0.006360 8 1 0 -2.644636 -1.253353 -1.499265 9 6 0 -0.793013 -0.773598 1.419514 10 1 0 0.178986 -1.176644 1.724465 11 1 0 -1.512213 -1.134019 2.168092 12 6 0 -0.793595 0.784649 1.413860 13 1 0 0.180223 1.190871 1.708742 14 1 0 -1.507305 1.149707 2.165487 15 6 0 0.757051 -0.697813 -0.966801 16 6 0 0.759834 0.691667 -0.974235 17 8 0 1.814962 -1.147798 -0.179833 18 1 0 0.511870 -1.348926 -1.789470 19 1 0 0.506042 1.339542 -1.796545 20 8 0 1.816663 1.148005 -0.190009 21 6 0 2.404736 0.002641 0.418301 22 1 0 2.201638 0.007707 1.497924 23 1 0 3.487898 0.001031 0.238313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105705 1.0126646 0.9486195 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 650.5415263522 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= 1.05D-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 0.001530 0.000421 0.000015 Ang= 0.18 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) = -500.488665905 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000086293 -0.000041841 -0.000177413 2 6 0.000220943 0.000038510 0.000046849 3 6 0.000353918 -0.000147967 0.000062196 4 6 -0.000065172 0.000136975 -0.000239853 5 1 -0.000033102 0.000001411 0.000015472 6 1 -0.000026412 0.000005741 0.000023052 7 1 -0.000053467 0.000008973 0.000023315 8 1 -0.000052175 0.000003856 0.000038269 9 6 0.000046659 0.000016577 -0.000022462 10 1 0.000007754 0.000033486 -0.000020800 11 1 0.000017242 0.000002757 -0.000017519 12 6 0.000009753 -0.000007030 -0.000006541 13 1 0.000004315 -0.000013486 0.000002244 14 1 0.000011236 0.000011469 -0.000002331 15 6 0.000059558 -0.000153090 -0.000145063 16 6 -0.000294838 0.000352071 0.000430357 17 8 0.000148779 0.000058798 0.000105321 18 1 -0.000243452 -0.000029239 0.000018825 19 1 0.000038571 -0.000054393 -0.000075397 20 8 -0.000357706 0.000073444 -0.000319122 21 6 0.000037311 -0.000298745 0.000144077 22 1 0.000067502 -0.000002872 0.000072741 23 1 0.000016492 0.000004596 0.000043784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430357 RMS 0.000134645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306350 RMS 0.000055064 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01496 0.00087 0.00132 0.00298 0.00473 Eigenvalues --- 0.00626 0.01064 0.01097 0.01193 0.01338 Eigenvalues --- 0.01497 0.01525 0.01873 0.02232 0.02616 Eigenvalues --- 0.02769 0.02961 0.03047 0.03333 0.03467 Eigenvalues --- 0.04174 0.04367 0.05151 0.05255 0.05757 Eigenvalues --- 0.06207 0.06298 0.06446 0.07370 0.07747 Eigenvalues --- 0.08834 0.09172 0.09565 0.10711 0.11106 Eigenvalues --- 0.11805 0.11981 0.13385 0.15603 0.16510 Eigenvalues --- 0.20873 0.23276 0.24140 0.24491 0.26968 Eigenvalues --- 0.27950 0.28524 0.29777 0.29881 0.30531 Eigenvalues --- 0.31427 0.31826 0.32562 0.33442 0.34841 Eigenvalues --- 0.35023 0.35846 0.36020 0.36092 0.40459 Eigenvalues --- 0.44444 0.49483 0.50796 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D74 D84 1 -0.46745 -0.41467 0.21597 -0.21252 -0.19618 D89 D83 D71 D76 A48 1 0.19442 -0.19394 -0.17960 0.17655 -0.16013 RFO step: Lambda0=2.446259454D-06 Lambda=-7.74355666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162470 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 0.00010 0.00000 -0.00040 -0.00040 2.61997 R2 2.65980 -0.00001 0.00000 0.00040 0.00040 2.66020 R3 2.05661 0.00001 0.00000 0.00000 0.00000 2.05662 R4 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R5 2.86303 0.00001 0.00000 0.00000 0.00000 2.86303 R6 4.38540 -0.00028 0.00000 -0.00197 -0.00197 4.38343 R7 2.62080 0.00024 0.00000 -0.00022 -0.00022 2.62058 R8 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05808 R9 2.86357 0.00003 0.00000 -0.00028 -0.00028 2.86328 R10 4.36041 -0.00015 0.00000 0.00807 0.00807 4.36848 R11 4.77616 -0.00009 0.00000 -0.00337 -0.00337 4.77279 R12 2.05658 0.00000 0.00000 -0.00002 -0.00002 2.05656 R13 4.96674 -0.00002 0.00000 0.00125 0.00125 4.96799 R14 2.07028 -0.00002 0.00000 -0.00005 -0.00005 2.07024 R15 2.07657 -0.00002 0.00000 -0.00002 -0.00002 2.07654 R16 2.94468 0.00004 0.00000 -0.00012 -0.00012 2.94456 R17 4.74453 -0.00007 0.00000 -0.00841 -0.00841 4.73612 R18 2.07034 0.00000 0.00000 -0.00005 -0.00005 2.07029 R19 2.07663 -0.00001 0.00000 0.00001 0.00001 2.07664 R20 2.62578 0.00014 0.00000 -0.00058 -0.00058 2.62520 R21 2.63275 0.00017 0.00000 0.00017 0.00017 2.63292 R22 2.03604 0.00009 0.00000 -0.00009 -0.00009 2.03595 R23 2.03560 0.00001 0.00000 0.00003 0.00003 2.03563 R24 2.63218 -0.00025 0.00000 -0.00067 -0.00067 2.63151 R25 2.69185 -0.00007 0.00000 -0.00047 -0.00048 2.69138 R26 2.69094 0.00031 0.00000 0.00125 0.00125 2.69218 R27 2.07600 0.00006 0.00000 0.00007 0.00007 2.07607 R28 2.07495 0.00001 0.00000 0.00013 0.00013 2.07508 A1 2.06764 0.00002 0.00000 0.00023 0.00023 2.06787 A2 2.09906 0.00000 0.00000 0.00013 0.00013 2.09919 A3 2.09045 -0.00001 0.00000 0.00005 0.00005 2.09050 A4 2.08096 -0.00002 0.00000 -0.00009 -0.00009 2.08087 A5 2.09900 0.00002 0.00000 0.00056 0.00055 2.09956 A6 1.72706 -0.00005 0.00000 -0.00106 -0.00106 1.72600 A7 2.01674 0.00000 0.00000 -0.00005 -0.00005 2.01669 A8 1.73980 0.00003 0.00000 0.00065 0.00065 1.74045 A9 1.63398 0.00000 0.00000 -0.00050 -0.00049 1.63348 A10 2.08080 0.00001 0.00000 -0.00025 -0.00024 2.08055 A11 2.09698 0.00000 0.00000 0.00120 0.00120 2.09818 A12 1.73054 -0.00004 0.00000 -0.00184 -0.00184 1.72870 A13 1.58420 -0.00006 0.00000 -0.00178 -0.00177 1.58243 A14 2.01610 0.00000 0.00000 -0.00016 -0.00015 2.01594 A15 1.73673 0.00004 0.00000 0.00252 0.00252 1.73925 A16 1.63984 0.00000 0.00000 -0.00241 -0.00241 1.63744 A17 2.06705 0.00003 0.00000 -0.00218 -0.00219 2.06487 A18 2.06652 -0.00003 0.00000 0.00053 0.00053 2.06705 A19 2.09060 0.00001 0.00000 0.00005 0.00005 2.09065 A20 2.09958 0.00003 0.00000 0.00002 0.00002 2.09959 A21 1.91126 0.00001 0.00000 -0.00011 -0.00011 1.91115 A22 1.87913 -0.00001 0.00000 -0.00010 -0.00009 1.87904 A23 1.96718 0.00001 0.00000 0.00044 0.00044 1.96762 A24 1.84460 -0.00001 0.00000 -0.00016 -0.00016 1.84443 A25 1.94898 0.00000 0.00000 -0.00009 -0.00010 1.94888 A26 1.90733 -0.00001 0.00000 -0.00002 -0.00001 1.90732 A27 1.94203 0.00000 0.00000 0.00328 0.00328 1.94531 A28 1.96710 0.00002 0.00000 0.00035 0.00035 1.96745 A29 1.91088 0.00001 0.00000 -0.00007 -0.00007 1.91081 A30 1.88002 -0.00001 0.00000 -0.00020 -0.00020 1.87981 A31 1.94924 -0.00001 0.00000 -0.00039 -0.00039 1.94885 A32 1.90706 0.00000 0.00000 0.00029 0.00029 1.90735 A33 1.84421 0.00000 0.00000 0.00001 0.00001 1.84422 A34 1.86782 -0.00005 0.00000 -0.00231 -0.00231 1.86551 A35 1.86547 0.00000 0.00000 -0.00138 -0.00138 1.86409 A36 1.90126 -0.00001 0.00000 0.00082 0.00081 1.90207 A37 2.21515 -0.00001 0.00000 0.00269 0.00267 2.21782 A38 1.99206 0.00005 0.00000 0.00255 0.00253 1.99458 A39 1.86064 0.00007 0.00000 0.00246 0.00246 1.86311 A40 1.54242 0.00000 0.00000 0.00180 0.00181 1.54423 A41 1.86598 -0.00003 0.00000 -0.00083 -0.00083 1.86515 A42 2.22062 -0.00003 0.00000 -0.00202 -0.00203 2.21860 A43 1.90299 -0.00003 0.00000 -0.00029 -0.00029 1.90270 A44 1.99491 0.00003 0.00000 0.00005 0.00005 1.99496 A45 1.50811 -0.00002 0.00000 0.00109 0.00109 1.50920 A46 1.53137 -0.00006 0.00000 0.00105 0.00105 1.53242 A47 1.86578 0.00002 0.00000 -0.00009 -0.00009 1.86569 A48 1.44186 -0.00003 0.00000 0.00543 0.00543 1.44730 A49 1.86538 0.00012 0.00000 0.00035 0.00035 1.86572 A50 1.87470 -0.00011 0.00000 -0.00004 -0.00005 1.87465 A51 1.91754 0.00007 0.00000 0.00050 0.00050 1.91804 A52 1.91603 0.00002 0.00000 0.00026 0.00026 1.91629 A53 1.91746 0.00004 0.00000 0.00004 0.00004 1.91750 A54 1.91617 0.00004 0.00000 -0.00028 -0.00028 1.91589 A55 1.92141 -0.00006 0.00000 -0.00046 -0.00046 1.92094 D1 2.99413 0.00003 0.00000 0.00154 0.00154 2.99567 D2 -0.60138 0.00005 0.00000 0.00255 0.00255 -0.59882 D3 1.13612 0.00003 0.00000 0.00145 0.00145 1.13758 D4 0.09622 -0.00002 0.00000 -0.00035 -0.00035 0.09587 D5 2.78390 0.00000 0.00000 0.00067 0.00067 2.78457 D6 -1.76179 -0.00002 0.00000 -0.00043 -0.00043 -1.76222 D7 -0.00078 -0.00002 0.00000 -0.00033 -0.00033 -0.00111 D8 -2.89793 -0.00006 0.00000 -0.00306 -0.00306 -2.90099 D9 2.89837 0.00003 0.00000 0.00156 0.00156 2.89993 D10 0.00121 -0.00001 0.00000 -0.00117 -0.00117 0.00004 D11 0.56605 -0.00003 0.00000 -0.00053 -0.00053 0.56552 D12 2.74689 -0.00003 0.00000 -0.00084 -0.00084 2.74605 D13 -1.53896 -0.00003 0.00000 -0.00098 -0.00098 -1.53994 D14 -3.01354 -0.00001 0.00000 0.00043 0.00043 -3.01311 D15 -0.83270 -0.00001 0.00000 0.00012 0.00012 -0.83258 D16 1.16463 -0.00001 0.00000 -0.00002 -0.00002 1.16462 D17 -1.22395 0.00002 0.00000 0.00090 0.00090 -1.22305 D18 0.95689 0.00002 0.00000 0.00059 0.00059 0.95748 D19 2.95422 0.00002 0.00000 0.00046 0.00046 2.95468 D20 -0.98544 -0.00003 0.00000 -0.00020 -0.00020 -0.98564 D21 1.25815 -0.00005 0.00000 -0.00120 -0.00120 1.25695 D22 -3.01897 -0.00002 0.00000 -0.00066 -0.00066 -3.01963 D23 -3.11292 -0.00001 0.00000 0.00002 0.00002 -3.11289 D24 -0.86932 -0.00003 0.00000 -0.00098 -0.00098 -0.87031 D25 1.13675 0.00000 0.00000 -0.00044 -0.00044 1.13631 D26 1.13359 -0.00002 0.00000 0.00008 0.00008 1.13367 D27 -2.90600 -0.00003 0.00000 -0.00092 -0.00092 -2.90692 D28 -0.89993 -0.00001 0.00000 -0.00038 -0.00038 -0.90031 D29 -2.99650 -0.00003 0.00000 -0.00174 -0.00174 -2.99825 D30 -0.10065 0.00000 0.00000 0.00101 0.00101 -0.09964 D31 0.60607 -0.00003 0.00000 -0.00365 -0.00365 0.60242 D32 -2.78126 0.00000 0.00000 -0.00089 -0.00090 -2.78216 D33 -1.14001 0.00000 0.00000 0.00003 0.00003 -1.13999 D34 1.75584 0.00003 0.00000 0.00278 0.00278 1.75862 D35 -1.55725 -0.00003 0.00000 -0.00020 -0.00020 -1.55745 D36 1.33860 0.00001 0.00000 0.00255 0.00255 1.34116 D37 -2.75847 0.00002 0.00000 0.00520 0.00520 -2.75327 D38 1.52720 0.00003 0.00000 0.00550 0.00550 1.53270 D39 -0.57762 0.00003 0.00000 0.00531 0.00531 -0.57231 D40 0.82780 0.00002 0.00000 0.00340 0.00340 0.83120 D41 -1.16971 0.00003 0.00000 0.00370 0.00370 -1.16601 D42 3.00866 0.00003 0.00000 0.00351 0.00351 3.01217 D43 -0.96119 -0.00003 0.00000 0.00181 0.00181 -0.95938 D44 -2.95871 -0.00002 0.00000 0.00211 0.00211 -2.95659 D45 1.21967 -0.00001 0.00000 0.00192 0.00192 1.22159 D46 -0.84914 -0.00004 0.00000 0.00190 0.00190 -0.84724 D47 -2.84665 -0.00003 0.00000 0.00220 0.00220 -2.84445 D48 1.33172 -0.00002 0.00000 0.00201 0.00201 1.33373 D49 0.98701 0.00001 0.00000 0.00025 0.00025 0.98726 D50 3.02181 -0.00003 0.00000 -0.00063 -0.00063 3.02118 D51 3.11446 0.00001 0.00000 0.00018 0.00018 3.11464 D52 -1.13393 -0.00002 0.00000 -0.00069 -0.00069 -1.13463 D53 -1.13189 0.00002 0.00000 -0.00011 -0.00011 -1.13199 D54 0.90291 -0.00002 0.00000 -0.00098 -0.00098 0.90193 D55 -0.77557 -0.00001 0.00000 -0.00100 -0.00099 -0.77655 D56 0.79224 0.00001 0.00000 0.00102 0.00102 0.79325 D57 2.81186 0.00000 0.00000 0.00077 0.00077 2.81262 D58 -1.39912 -0.00001 0.00000 0.00060 0.00060 -1.39853 D59 0.00693 0.00000 0.00000 -0.00301 -0.00301 0.00392 D60 -2.15282 -0.00001 0.00000 -0.00289 -0.00289 -2.15571 D61 2.09638 -0.00001 0.00000 -0.00285 -0.00285 2.09353 D62 2.16706 0.00002 0.00000 -0.00290 -0.00290 2.16416 D63 0.00731 0.00001 0.00000 -0.00278 -0.00277 0.00453 D64 -2.02667 0.00002 0.00000 -0.00274 -0.00274 -2.02941 D65 -2.08165 0.00001 0.00000 -0.00317 -0.00317 -2.08482 D66 2.04178 0.00000 0.00000 -0.00304 -0.00304 2.03874 D67 0.00780 0.00000 0.00000 -0.00300 -0.00300 0.00480 D68 -0.08040 -0.00002 0.00000 0.00032 0.00031 -0.08008 D69 1.78881 0.00001 0.00000 0.00008 0.00008 1.78889 D70 -0.00030 0.00000 0.00000 -0.00026 -0.00026 -0.00056 D71 -1.76171 -0.00004 0.00000 -0.00380 -0.00380 -1.76551 D72 2.00838 -0.00001 0.00000 -0.00009 -0.00009 2.00829 D73 -2.01128 0.00004 0.00000 0.00215 0.00215 -2.00913 D74 2.51050 -0.00001 0.00000 -0.00139 -0.00139 2.50911 D75 -0.00260 0.00003 0.00000 0.00232 0.00232 -0.00027 D76 1.77636 -0.00004 0.00000 -0.00856 -0.00857 1.76779 D77 0.01495 -0.00008 0.00000 -0.01211 -0.01211 0.00284 D78 -2.49814 -0.00004 0.00000 -0.00839 -0.00840 -2.50654 D79 -0.40231 0.00000 0.00000 0.00021 0.00022 -0.40209 D80 -1.91271 0.00007 0.00000 -0.00123 -0.00123 -1.91394 D81 1.61019 -0.00006 0.00000 -0.00280 -0.00280 1.60739 D82 0.09978 0.00001 0.00000 -0.00424 -0.00424 0.09554 D83 -2.08698 -0.00002 0.00000 0.00657 0.00657 -2.08040 D84 2.68580 0.00005 0.00000 0.00513 0.00513 2.69093 D85 -2.25092 0.00005 0.00000 0.00727 0.00728 -2.24364 D86 1.56454 -0.00001 0.00000 -0.00339 -0.00340 1.56114 D87 1.90954 0.00002 0.00000 0.00291 0.00291 1.91245 D88 -0.09569 -0.00004 0.00000 0.00061 0.00061 -0.09508 D89 -2.69790 0.00001 0.00000 0.00460 0.00460 -2.69330 D90 -1.65054 0.00002 0.00000 0.00319 0.00318 -1.64736 D91 0.43457 0.00004 0.00000 0.00349 0.00348 0.43805 D92 2.54994 0.00003 0.00000 0.00340 0.00340 2.55334 D93 -0.15733 -0.00001 0.00000 0.00466 0.00465 -0.15268 D94 1.92778 0.00001 0.00000 0.00496 0.00495 1.93273 D95 -2.24003 -0.00001 0.00000 0.00487 0.00487 -2.23517 D96 0.15572 0.00004 0.00000 -0.00319 -0.00319 0.15253 D97 -1.92944 0.00000 0.00000 -0.00378 -0.00378 -1.93322 D98 2.23833 0.00003 0.00000 -0.00305 -0.00306 2.23527 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.008592 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-2.648301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113398 0.742217 -0.651859 2 6 0 -1.172950 1.372421 0.148507 3 6 0 -1.194906 -1.355459 0.069145 4 6 0 -2.125495 -0.664862 -0.692535 5 1 0 -2.668087 1.309251 -1.396990 6 1 0 -1.060457 2.453847 0.085889 7 1 0 -1.102328 -2.433605 -0.053932 8 1 0 -2.689379 -1.178427 -1.468841 9 6 0 -0.755988 -0.812219 1.413774 10 1 0 0.220019 -1.234033 1.677693 11 1 0 -1.457212 -1.189800 2.170879 12 6 0 -0.740487 0.745268 1.458100 13 1 0 0.244846 1.131982 1.740594 14 1 0 -1.430824 1.092971 2.239212 15 6 0 0.733733 -0.675296 -1.008666 16 6 0 0.749288 0.713276 -0.970035 17 8 0 1.805099 -1.161431 -0.262289 18 1 0 0.455268 -1.298741 -1.842043 19 1 0 0.483259 1.388715 -1.765893 20 8 0 1.829794 1.133670 -0.198714 21 6 0 2.423288 -0.036897 0.355493 22 1 0 2.251403 -0.064817 1.440213 23 1 0 3.500919 -0.042463 0.144604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386429 0.000000 3 C 2.400775 2.729123 0.000000 4 C 1.407719 2.401087 1.386750 0.000000 5 H 1.088315 2.151275 3.379423 2.165130 0.000000 6 H 2.140710 1.089063 3.811715 3.386237 2.468503 7 H 3.386093 3.812060 1.089090 2.140826 4.273685 8 H 2.165199 3.379674 2.151788 1.088285 2.488807 9 C 2.919875 2.558790 1.515185 2.516704 4.007137 10 H 3.844114 3.327518 2.145736 3.382806 4.925762 11 H 3.482976 3.276548 2.124509 2.986855 4.521191 12 C 2.517304 1.515051 2.559052 2.920949 3.490739 13 H 3.381873 2.145390 3.324754 3.842822 4.284978 14 H 2.991192 2.125003 3.280192 3.488221 3.847020 15 C 3.200438 3.027811 2.311697 2.876670 3.957474 16 C 2.880459 2.319614 3.023152 3.200101 3.495129 17 O 4.373814 3.931658 3.024487 3.985130 5.234616 18 H 3.489998 3.707896 2.525654 2.895429 4.093292 19 H 2.898561 2.531447 3.703254 3.489251 3.173859 20 O 3.988400 3.032167 3.926362 4.372973 4.658071 21 C 4.712037 3.868068 3.861597 4.710004 5.550262 22 H 4.907092 3.931965 3.927166 4.905701 5.842873 23 H 5.724564 4.883336 4.876517 5.722300 6.500791 6 7 8 9 10 6 H 0.000000 7 H 4.889631 0.000000 8 H 4.273639 2.469043 0.000000 9 C 3.538809 2.214273 3.490211 0.000000 10 H 4.215912 2.487187 4.285833 1.095523 0.000000 11 H 4.216724 2.573476 3.842646 1.098859 1.748797 12 C 2.214630 3.538701 4.008212 1.558194 2.210978 13 H 2.487808 4.212910 4.924240 2.210972 2.366981 14 H 2.574093 4.219379 4.526905 2.183232 2.907840 15 C 3.769444 2.715564 3.490357 2.847145 2.791526 16 C 2.723920 3.764384 3.956233 3.205547 3.329054 17 O 4.626324 3.180404 4.653642 3.080633 2.506248 18 H 4.482885 2.628947 3.169000 3.507733 3.528183 19 H 2.635652 4.478284 4.091954 4.060803 4.336633 20 O 3.190207 4.619930 5.232775 3.615642 3.423200 21 C 4.291034 4.282734 5.547130 3.439314 2.834739 22 H 4.375646 4.369341 5.840723 3.098985 2.355840 23 H 5.200112 5.191036 6.497184 4.508278 3.812415 11 12 13 14 15 11 H 0.000000 12 C 2.183171 0.000000 13 H 2.910811 1.095551 0.000000 14 H 2.283946 1.098908 1.748718 0.000000 15 C 3.895442 3.205661 3.326214 4.284950 0.000000 16 C 4.284353 2.848911 2.788778 3.898246 1.389197 17 O 4.069863 3.615971 3.421355 4.670229 1.393280 18 H 4.446684 4.061865 4.334510 5.092571 1.077377 19 H 5.090417 3.507950 3.523947 4.448825 2.212752 20 O 4.670963 3.082570 2.504592 4.071459 2.264891 21 C 4.436563 3.440494 2.833795 4.436123 2.263423 22 H 3.943765 3.099671 2.355595 3.941785 2.944999 23 H 5.477704 4.509470 3.811629 5.477106 3.063957 16 17 18 19 20 16 C 0.000000 17 O 2.264987 0.000000 18 H 2.212478 2.082431 0.000000 19 H 1.077209 3.242118 2.688680 0.000000 20 O 1.392537 2.296114 3.241369 2.081888 0.000000 21 C 2.263197 1.424216 3.208507 3.208795 1.424643 22 H 2.944669 2.073708 3.939781 3.939316 2.073694 23 H 3.063501 2.072066 3.847205 3.847668 2.072152 21 22 23 21 C 0.000000 22 H 1.098610 0.000000 23 H 1.098086 1.800110 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 -2.111483 0.699544 -0.728145 2 6 0 -1.198212 1.364688 0.075412 3 6 0 -1.190214 -1.364417 0.081205 4 6 0 -2.108137 -0.708167 -0.724916 5 1 0 -2.652803 1.236960 -1.504409 6 1 0 -1.095237 2.444816 -0.018281 7 1 0 -1.083502 -2.444785 -0.005598 8 1 0 -2.646792 -1.251833 -1.498635 9 6 0 -0.791246 -0.774779 1.418717 10 1 0 0.181995 -1.177386 1.720182 11 1 0 -1.507610 -1.136321 2.169450 12 6 0 -0.792823 0.783408 1.414499 13 1 0 0.180991 1.189571 1.709374 14 1 0 -1.506340 1.147623 2.166722 15 6 0 0.758168 -0.696905 -0.968643 16 6 0 0.758519 0.692284 -0.973246 17 8 0 1.815110 -1.147728 -0.180695 18 1 0 0.507401 -1.349020 -1.788767 19 1 0 0.505932 1.339649 -1.796349 20 8 0 1.814684 1.148372 -0.188606 21 6 0 2.405832 0.002239 0.416811 22 1 0 2.206689 0.006202 1.497214 23 1 0 3.488482 0.001995 0.233337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103438 1.0127625 0.9485923 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 650.5328651658 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= 1.05D-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 -0.000379 -0.000218 0.000013 Ang= -0.05 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) = -500.488668050 A.U. after 9 cycles NFock= 9 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 -0.000046330 -0.000002986 -0.000027876 2 6 0.000104386 -0.000022850 -0.000014680 3 6 -0.000102612 -0.000021177 0.000027948 4 6 -0.000008006 -0.000010193 0.000030398 5 1 0.000004131 -0.000000580 -0.000000766 6 1 0.000009060 0.000000047 0.000000599 7 1 0.000034670 0.000005917 -0.000035963 8 1 0.000008519 -0.000000614 -0.000005714 9 6 -0.000013057 0.000035629 0.000003585 10 1 0.000013067 0.000008482 -0.000007017 11 1 0.000002240 -0.000004879 0.000008983 12 6 -0.000000679 -0.000009176 -0.000008751 13 1 0.000004516 0.000009694 0.000005267 14 1 0.000001780 -0.000001493 -0.000003989 15 6 0.000021305 -0.000071713 0.000068638 16 6 -0.000002718 -0.000082030 -0.000066052 17 8 -0.000097860 0.000024345 -0.000153220 18 1 0.000040311 0.000015897 0.000039301 19 1 -0.000074481 0.000053139 0.000002882 20 8 0.000071739 -0.000000949 0.000069468 21 6 0.000024618 0.000089699 0.000034863 22 1 -0.000004473 -0.000011690 0.000011214 23 1 0.000009874 -0.000002519 0.000020882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153220 RMS 0.000041677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098452 RMS 0.000017664 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01512 0.00068 0.00191 0.00307 0.00435 Eigenvalues --- 0.00614 0.01067 0.01119 0.01211 0.01341 Eigenvalues --- 0.01497 0.01539 0.01877 0.02232 0.02618 Eigenvalues --- 0.02785 0.02967 0.03068 0.03333 0.03468 Eigenvalues --- 0.04174 0.04377 0.05153 0.05265 0.05757 Eigenvalues --- 0.06201 0.06299 0.06436 0.07371 0.07746 Eigenvalues --- 0.08853 0.09174 0.09567 0.10712 0.11110 Eigenvalues --- 0.11808 0.11986 0.13390 0.15608 0.16513 Eigenvalues --- 0.20885 0.23281 0.24144 0.24509 0.26974 Eigenvalues --- 0.27953 0.28547 0.29803 0.29888 0.30535 Eigenvalues --- 0.31428 0.31835 0.32562 0.33444 0.34867 Eigenvalues --- 0.35027 0.35850 0.36021 0.36092 0.40465 Eigenvalues --- 0.44447 0.49495 0.50796 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D74 D84 1 -0.45626 -0.41999 0.21957 -0.21237 -0.19750 D83 D89 D71 D76 A48 1 -0.19482 0.19400 -0.18037 0.17867 -0.16185 RFO step: Lambda0=5.092338837D-09 Lambda=-1.50384879D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164246 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 0.00004 0.00000 0.00034 0.00034 2.62031 R2 2.66020 0.00000 0.00000 -0.00015 -0.00015 2.66005 R3 2.05662 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 2.05803 0.00000 0.00000 -0.00001 -0.00001 2.05802 R5 2.86303 -0.00001 0.00000 0.00010 0.00010 2.86313 R6 4.38343 -0.00006 0.00000 -0.00557 -0.00557 4.37786 R7 2.62058 -0.00001 0.00000 0.00000 0.00000 2.62058 R8 2.05808 0.00001 0.00000 -0.00002 -0.00002 2.05806 R9 2.86328 0.00001 0.00000 -0.00008 -0.00008 2.86320 R10 4.36848 0.00002 0.00000 0.00269 0.00269 4.37116 R11 4.77279 0.00001 0.00000 0.00140 0.00140 4.77420 R12 2.05656 0.00000 0.00000 0.00002 0.00002 2.05658 R13 4.96799 0.00000 0.00000 0.00116 0.00116 4.96915 R14 2.07024 0.00000 0.00000 0.00004 0.00004 2.07028 R15 2.07654 0.00001 0.00000 0.00001 0.00001 2.07655 R16 2.94456 -0.00002 0.00000 -0.00004 -0.00004 2.94452 R17 4.73612 0.00000 0.00000 -0.00489 -0.00489 4.73123 R18 2.07029 0.00001 0.00000 0.00003 0.00003 2.07032 R19 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 R20 2.62520 -0.00001 0.00000 0.00021 0.00021 2.62541 R21 2.63292 -0.00010 0.00000 -0.00069 -0.00069 2.63223 R22 2.03595 -0.00004 0.00000 -0.00018 -0.00018 2.03577 R23 2.03563 0.00005 0.00000 0.00008 0.00008 2.03571 R24 2.63151 0.00009 0.00000 0.00075 0.00075 2.63227 R25 2.69138 0.00008 0.00000 0.00066 0.00066 2.69204 R26 2.69218 -0.00004 0.00000 -0.00066 -0.00066 2.69152 R27 2.07607 0.00001 0.00000 0.00008 0.00008 2.07615 R28 2.07508 0.00001 0.00000 -0.00007 -0.00007 2.07501 A1 2.06787 -0.00001 0.00000 -0.00049 -0.00049 2.06738 A2 2.09919 0.00000 0.00000 0.00016 0.00016 2.09934 A3 2.09050 0.00001 0.00000 0.00007 0.00007 2.09056 A4 2.08087 0.00000 0.00000 0.00006 0.00006 2.08092 A5 2.09956 0.00000 0.00000 -0.00100 -0.00101 2.09855 A6 1.72600 0.00001 0.00000 0.00158 0.00158 1.72758 A7 2.01669 0.00000 0.00000 -0.00015 -0.00015 2.01654 A8 1.74045 -0.00001 0.00000 -0.00121 -0.00121 1.73925 A9 1.63348 0.00000 0.00000 0.00208 0.00208 1.63556 A10 2.08055 0.00000 0.00000 0.00001 0.00001 2.08056 A11 2.09818 0.00000 0.00000 0.00058 0.00058 2.09876 A12 1.72870 0.00001 0.00000 -0.00038 -0.00038 1.72832 A13 1.58243 0.00001 0.00000 -0.00021 -0.00021 1.58222 A14 2.01594 0.00001 0.00000 0.00032 0.00032 2.01627 A15 1.73925 -0.00001 0.00000 -0.00008 -0.00008 1.73918 A16 1.63744 -0.00001 0.00000 -0.00159 -0.00159 1.63585 A17 2.06487 -0.00002 0.00000 -0.00180 -0.00180 2.06307 A18 2.06705 0.00000 0.00000 0.00018 0.00018 2.06723 A19 2.09065 0.00000 0.00000 -0.00002 -0.00002 2.09063 A20 2.09959 0.00000 0.00000 -0.00019 -0.00019 2.09940 A21 1.91115 -0.00001 0.00000 -0.00042 -0.00042 1.91073 A22 1.87904 0.00000 0.00000 0.00067 0.00067 1.87971 A23 1.96762 0.00001 0.00000 -0.00022 -0.00023 1.96740 A24 1.84443 0.00000 0.00000 -0.00016 -0.00016 1.84427 A25 1.94888 -0.00001 0.00000 0.00011 0.00011 1.94899 A26 1.90732 0.00001 0.00000 0.00005 0.00005 1.90737 A27 1.94531 -0.00001 0.00000 0.00304 0.00304 1.94835 A28 1.96745 0.00000 0.00000 -0.00002 -0.00002 1.96743 A29 1.91081 -0.00001 0.00000 0.00031 0.00031 1.91111 A30 1.87981 0.00001 0.00000 -0.00040 -0.00040 1.87941 A31 1.94885 0.00001 0.00000 -0.00001 -0.00001 1.94884 A32 1.90735 0.00000 0.00000 -0.00003 -0.00003 1.90732 A33 1.84422 0.00000 0.00000 0.00015 0.00014 1.84436 A34 1.86551 -0.00001 0.00000 -0.00021 -0.00021 1.86531 A35 1.86409 0.00002 0.00000 0.00093 0.00093 1.86503 A36 1.90207 0.00000 0.00000 0.00006 0.00006 1.90214 A37 2.21782 0.00001 0.00000 0.00017 0.00017 2.21799 A38 1.99458 -0.00001 0.00000 -0.00030 -0.00030 1.99428 A39 1.86311 0.00001 0.00000 0.00019 0.00019 1.86330 A40 1.54423 -0.00003 0.00000 -0.00001 -0.00001 1.54422 A41 1.86515 -0.00002 0.00000 0.00032 0.00032 1.86547 A42 2.21860 0.00002 0.00000 0.00051 0.00051 2.21911 A43 1.90270 0.00000 0.00000 -0.00033 -0.00033 1.90237 A44 1.99496 0.00000 0.00000 -0.00046 -0.00046 1.99450 A45 1.50920 0.00000 0.00000 -0.00099 -0.00099 1.50821 A46 1.53242 -0.00002 0.00000 -0.00219 -0.00219 1.53023 A47 1.86569 0.00004 0.00000 0.00000 0.00000 1.86569 A48 1.44730 0.00001 0.00000 0.00067 0.00067 1.44796 A49 1.86572 -0.00001 0.00000 0.00001 0.00001 1.86573 A50 1.87465 -0.00003 0.00000 -0.00027 -0.00027 1.87438 A51 1.91804 -0.00001 0.00000 -0.00023 -0.00023 1.91781 A52 1.91629 0.00002 0.00000 -0.00021 -0.00021 1.91608 A53 1.91750 0.00002 0.00000 0.00038 0.00038 1.91788 A54 1.91589 0.00001 0.00000 0.00039 0.00039 1.91628 A55 1.92094 -0.00001 0.00000 -0.00006 -0.00006 1.92088 D1 2.99567 0.00000 0.00000 0.00008 0.00008 2.99574 D2 -0.59882 -0.00001 0.00000 -0.00268 -0.00268 -0.60150 D3 1.13758 0.00000 0.00000 0.00051 0.00051 1.13808 D4 0.09587 0.00000 0.00000 0.00128 0.00128 0.09715 D5 2.78457 0.00000 0.00000 -0.00147 -0.00147 2.78309 D6 -1.76222 0.00001 0.00000 0.00171 0.00171 -1.76051 D7 -0.00111 0.00000 0.00000 0.00058 0.00058 -0.00052 D8 -2.90099 0.00001 0.00000 0.00074 0.00073 -2.90026 D9 2.89993 0.00000 0.00000 -0.00060 -0.00060 2.89932 D10 0.00004 0.00001 0.00000 -0.00045 -0.00045 -0.00041 D11 0.56552 0.00001 0.00000 0.00518 0.00518 0.57071 D12 2.74605 0.00001 0.00000 0.00539 0.00539 2.75144 D13 -1.53994 0.00000 0.00000 0.00551 0.00551 -1.53443 D14 -3.01311 0.00000 0.00000 0.00259 0.00259 -3.01052 D15 -0.83258 0.00000 0.00000 0.00279 0.00279 -0.82979 D16 1.16462 0.00000 0.00000 0.00291 0.00291 1.16753 D17 -1.22305 -0.00001 0.00000 0.00225 0.00225 -1.22079 D18 0.95748 -0.00001 0.00000 0.00246 0.00246 0.95994 D19 2.95468 -0.00001 0.00000 0.00257 0.00258 2.95726 D20 -0.98564 0.00000 0.00000 -0.00003 -0.00003 -0.98567 D21 1.25695 0.00000 0.00000 0.00056 0.00055 1.25750 D22 -3.01963 0.00000 0.00000 0.00010 0.00010 -3.01952 D23 -3.11289 0.00000 0.00000 -0.00021 -0.00021 -3.11310 D24 -0.87031 0.00000 0.00000 0.00038 0.00038 -0.86993 D25 1.13631 0.00000 0.00000 -0.00007 -0.00007 1.13623 D26 1.13367 0.00000 0.00000 -0.00033 -0.00033 1.13335 D27 -2.90692 0.00001 0.00000 0.00026 0.00026 -2.90667 D28 -0.90031 0.00000 0.00000 -0.00020 -0.00020 -0.90051 D29 -2.99825 0.00002 0.00000 0.00149 0.00149 -2.99675 D30 -0.09964 0.00001 0.00000 0.00137 0.00137 -0.09827 D31 0.60242 0.00000 0.00000 -0.00081 -0.00081 0.60161 D32 -2.78216 -0.00001 0.00000 -0.00093 -0.00093 -2.78309 D33 -1.13999 0.00001 0.00000 0.00116 0.00116 -1.13883 D34 1.75862 0.00000 0.00000 0.00103 0.00103 1.75965 D35 -1.55745 0.00002 0.00000 0.00131 0.00131 -1.55614 D36 1.34116 0.00001 0.00000 0.00118 0.00118 1.34234 D37 -2.75327 0.00001 0.00000 0.00374 0.00374 -2.74953 D38 1.53270 0.00001 0.00000 0.00378 0.00378 1.53648 D39 -0.57231 0.00000 0.00000 0.00340 0.00340 -0.56891 D40 0.83120 -0.00001 0.00000 0.00160 0.00160 0.83281 D41 -1.16601 -0.00001 0.00000 0.00165 0.00164 -1.16437 D42 3.01217 -0.00002 0.00000 0.00126 0.00126 3.01343 D43 -0.95938 0.00000 0.00000 0.00244 0.00244 -0.95694 D44 -2.95659 0.00001 0.00000 0.00248 0.00248 -2.95412 D45 1.22159 -0.00001 0.00000 0.00209 0.00209 1.22368 D46 -0.84724 0.00000 0.00000 0.00245 0.00245 -0.84479 D47 -2.84445 0.00000 0.00000 0.00249 0.00249 -2.84196 D48 1.33373 -0.00001 0.00000 0.00211 0.00211 1.33584 D49 0.98726 0.00000 0.00000 -0.00024 -0.00024 0.98702 D50 3.02118 0.00000 0.00000 0.00019 0.00019 3.02137 D51 3.11464 0.00000 0.00000 -0.00037 -0.00037 3.11427 D52 -1.13463 0.00000 0.00000 0.00006 0.00006 -1.13457 D53 -1.13199 0.00000 0.00000 -0.00041 -0.00041 -1.13241 D54 0.90193 0.00000 0.00000 0.00002 0.00002 0.90194 D55 -0.77655 0.00000 0.00000 0.00002 0.00002 -0.77653 D56 0.79325 0.00001 0.00000 -0.00043 -0.00043 0.79282 D57 2.81262 0.00000 0.00000 0.00007 0.00007 2.81269 D58 -1.39853 0.00001 0.00000 0.00009 0.00010 -1.39843 D59 0.00392 0.00000 0.00000 -0.00518 -0.00518 -0.00127 D60 -2.15571 0.00000 0.00000 -0.00557 -0.00557 -2.16128 D61 2.09353 0.00000 0.00000 -0.00572 -0.00572 2.08781 D62 2.16416 -0.00001 0.00000 -0.00582 -0.00582 2.15834 D63 0.00453 -0.00001 0.00000 -0.00621 -0.00621 -0.00168 D64 -2.02941 -0.00001 0.00000 -0.00636 -0.00636 -2.03577 D65 -2.08482 -0.00001 0.00000 -0.00592 -0.00592 -2.09074 D66 2.03874 0.00000 0.00000 -0.00631 -0.00631 2.03243 D67 0.00480 0.00000 0.00000 -0.00646 -0.00646 -0.00166 D68 -0.08008 -0.00001 0.00000 0.00083 0.00083 -0.07925 D69 1.78889 0.00003 0.00000 0.00106 0.00106 1.78995 D70 -0.00056 0.00001 0.00000 -0.00011 -0.00011 -0.00067 D71 -1.76551 0.00003 0.00000 -0.00049 -0.00049 -1.76601 D72 2.00829 -0.00001 0.00000 0.00021 0.00021 2.00850 D73 -2.00913 -0.00001 0.00000 -0.00112 -0.00112 -2.01025 D74 2.50911 0.00002 0.00000 -0.00151 -0.00151 2.50760 D75 -0.00027 -0.00002 0.00000 -0.00081 -0.00081 -0.00108 D76 1.76779 0.00001 0.00000 -0.00089 -0.00089 1.76690 D77 0.00284 0.00003 0.00000 -0.00127 -0.00127 0.00157 D78 -2.50654 -0.00001 0.00000 -0.00057 -0.00057 -2.50711 D79 -0.40209 0.00000 0.00000 -0.00047 -0.00047 -0.40256 D80 -1.91394 0.00002 0.00000 0.00213 0.00213 -1.91181 D81 1.60739 0.00000 0.00000 -0.00019 -0.00019 1.60720 D82 0.09554 0.00002 0.00000 0.00241 0.00241 0.09795 D83 -2.08040 -0.00001 0.00000 -0.00023 -0.00023 -2.08063 D84 2.69093 0.00001 0.00000 0.00237 0.00237 2.69331 D85 -2.24364 0.00001 0.00000 0.00082 0.00082 -2.24282 D86 1.56114 0.00002 0.00000 0.00095 0.00095 1.56209 D87 1.91245 0.00002 0.00000 -0.00094 -0.00094 1.91151 D88 -0.09508 0.00001 0.00000 -0.00117 -0.00117 -0.09626 D89 -2.69330 -0.00003 0.00000 -0.00095 -0.00096 -2.69425 D90 -1.64736 -0.00001 0.00000 -0.00140 -0.00140 -1.64876 D91 0.43805 0.00000 0.00000 -0.00123 -0.00123 0.43682 D92 2.55334 -0.00001 0.00000 -0.00159 -0.00159 2.55175 D93 -0.15268 -0.00001 0.00000 -0.00311 -0.00311 -0.15579 D94 1.93273 -0.00001 0.00000 -0.00294 -0.00294 1.92979 D95 -2.23517 -0.00001 0.00000 -0.00330 -0.00330 -2.23846 D96 0.15253 -0.00001 0.00000 0.00261 0.00261 0.15514 D97 -1.93322 0.00001 0.00000 0.00283 0.00283 -1.93039 D98 2.23527 0.00000 0.00000 0.00242 0.00242 2.23769 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008400 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-7.493924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113037 0.742400 -0.651925 2 6 0 -1.170775 1.371829 0.147231 3 6 0 -1.196046 -1.355715 0.069920 4 6 0 -2.126371 -0.664614 -0.691628 5 1 0 -2.667166 1.309465 -1.397431 6 1 0 -1.057040 2.453094 0.084182 7 1 0 -1.103641 -2.433816 -0.053604 8 1 0 -2.691030 -1.178206 -1.467365 9 6 0 -0.754522 -0.812327 1.413586 10 1 0 0.222870 -1.232919 1.674408 11 1 0 -1.452767 -1.191020 2.172893 12 6 0 -0.741061 0.745154 1.458019 13 1 0 0.242939 1.133056 1.743573 14 1 0 -1.434357 1.091954 2.236909 15 6 0 0.733561 -0.675126 -1.008940 16 6 0 0.748899 0.713556 -0.970115 17 8 0 1.805625 -1.161125 -0.264159 18 1 0 0.454449 -1.298591 -1.841961 19 1 0 0.483099 1.389518 -1.765665 20 8 0 1.830080 1.133702 -0.198884 21 6 0 2.422594 -0.036692 0.355833 22 1 0 2.248469 -0.065683 1.440208 23 1 0 3.500632 -0.042326 0.147223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386610 0.000000 3 C 2.400837 2.728757 0.000000 4 C 1.407637 2.400823 1.386752 0.000000 5 H 1.088302 2.151524 3.379423 2.165088 0.000000 6 H 2.140900 1.089056 3.811371 3.386067 2.468920 7 H 3.386033 3.811532 1.089081 2.140824 4.273480 8 H 2.165121 3.379464 2.151681 1.088294 2.488769 9 C 2.920458 2.558801 1.515141 2.517085 4.007746 10 H 3.843198 3.325542 2.145410 3.382312 4.924654 11 H 3.486211 3.278876 2.124977 2.989369 4.524865 12 C 2.516781 1.515104 2.558805 2.920191 3.490261 13 H 3.382549 2.145672 3.326526 3.843885 4.285526 14 H 2.988002 2.124750 3.277762 3.484358 3.843899 15 C 3.199994 3.025435 2.313119 2.877501 3.956574 16 C 2.879714 2.316665 3.024296 3.200639 3.493882 17 O 4.373749 3.929893 3.026466 3.986207 5.233926 18 H 3.489099 3.705318 2.526397 2.895829 4.091949 19 H 2.898120 2.528790 3.704754 3.490322 3.172723 20 O 3.988299 3.030121 3.927708 4.373813 4.657535 21 C 4.711105 3.865197 3.862140 4.710048 5.549030 22 H 4.904360 3.928035 3.925118 4.903333 5.840094 23 H 5.724308 4.880766 4.877473 5.723118 6.500386 6 7 8 9 10 6 H 0.000000 7 H 4.889073 0.000000 8 H 4.273588 2.468822 0.000000 9 C 3.538617 2.214442 3.490531 0.000000 10 H 4.213512 2.487530 4.285387 1.095546 0.000000 11 H 4.218872 2.573658 3.845119 1.098864 1.748714 12 C 2.214572 3.538689 4.007439 1.558174 2.211054 13 H 2.487172 4.214937 4.925467 2.210958 2.367071 14 H 2.574744 4.217449 4.522666 2.183192 2.909956 15 C 3.766554 2.716793 3.491571 2.846374 2.787884 16 C 2.720101 3.765348 3.957162 3.204782 3.325504 17 O 4.623718 3.182436 4.654879 3.080720 2.503659 18 H 4.479929 2.629563 3.169992 3.506658 3.524599 19 H 2.631569 4.479596 4.093566 4.060476 4.333474 20 O 3.186908 4.621148 5.233966 3.614866 3.419539 21 C 4.287270 4.283477 5.547635 3.437226 2.829910 22 H 4.371434 4.367627 5.838693 3.094534 2.349541 23 H 5.196486 5.192194 6.498753 4.505875 3.807037 11 12 13 14 15 11 H 0.000000 12 C 2.183196 0.000000 13 H 2.908790 1.095566 0.000000 14 H 2.283946 1.098908 1.748825 0.000000 15 C 3.894899 3.205869 3.329648 4.284621 0.000000 16 C 4.284069 2.849002 2.792146 3.898050 1.389310 17 O 4.069058 3.617375 3.425819 4.672172 1.392916 18 H 4.446133 4.061528 4.337476 5.091118 1.077282 19 H 5.091070 3.507978 3.526783 4.448121 2.213170 20 O 4.669769 3.083353 2.508418 4.073252 2.265039 21 C 4.433126 3.440176 2.836376 4.437157 2.263412 22 H 3.937303 3.097590 2.356089 3.941835 2.943585 23 H 5.473481 4.508910 3.813452 5.477909 3.064935 16 17 18 19 20 16 C 0.000000 17 O 2.264834 0.000000 18 H 2.212589 2.081834 0.000000 19 H 1.077253 3.241817 2.689344 0.000000 20 O 1.392936 2.295885 3.241622 2.081971 0.000000 21 C 2.263242 1.424567 3.208782 3.208811 1.424291 22 H 2.943736 2.073878 3.938427 3.938498 2.073692 23 H 3.064610 2.072196 3.848933 3.849003 2.072094 21 22 23 21 C 0.000000 22 H 1.098649 0.000000 23 H 1.098050 1.800074 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 -2.110951 0.701254 -0.727284 2 6 0 -1.195711 1.364285 0.076092 3 6 0 -1.191837 -1.364466 0.080214 4 6 0 -2.109255 -0.706381 -0.724988 5 1 0 -2.651488 1.239875 -1.503240 6 1 0 -1.091178 2.444347 -0.016551 7 1 0 -1.085577 -2.444717 -0.008468 8 1 0 -2.648785 -1.248888 -1.498924 9 6 0 -0.790191 -0.776570 1.417641 10 1 0 0.184364 -1.178701 1.715556 11 1 0 -1.503785 -1.139926 2.170142 12 6 0 -0.793379 0.781599 1.415550 13 1 0 0.179099 1.188363 1.714035 14 1 0 -1.509751 1.144009 2.165929 15 6 0 0.757808 -0.695692 -0.969618 16 6 0 0.758320 0.693615 -0.972190 17 8 0 1.815297 -1.147758 -0.183762 18 1 0 0.506274 -1.346663 -1.790290 19 1 0 0.506196 1.342678 -1.794155 20 8 0 1.815224 1.148125 -0.186922 21 6 0 2.405010 0.001203 0.417501 22 1 0 2.203558 0.002680 1.497522 23 1 0 3.488024 0.000909 0.236407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105399 1.0128572 0.9487013 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 650.5585844693 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= 1.05D-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 -0.000675 -0.000024 0.000151 Ang= -0.08 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) = -500.488668612 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000030470 -0.000002893 -0.000091489 2 6 0.000102300 0.000019316 0.000012936 3 6 0.000038233 -0.000006094 -0.000001813 4 6 -0.000015469 0.000003285 0.000016421 5 1 -0.000009787 -0.000001224 0.000002322 6 1 -0.000020533 0.000009535 0.000008780 7 1 0.000013019 0.000000467 -0.000000771 8 1 -0.000006133 -0.000000739 0.000005458 9 6 -0.000012152 -0.000006076 0.000021946 10 1 -0.000014274 0.000000805 0.000015194 11 1 -0.000013591 0.000001035 -0.000002429 12 6 0.000023070 0.000000392 0.000006019 13 1 0.000002760 -0.000008891 -0.000010234 14 1 0.000012829 -0.000002638 -0.000002438 15 6 -0.000011827 -0.000036394 -0.000064687 16 6 -0.000083178 0.000068549 0.000166922 17 8 0.000061259 0.000025447 0.000051596 18 1 0.000009106 0.000004665 -0.000029296 19 1 -0.000020050 -0.000014064 -0.000021243 20 8 -0.000053478 0.000036459 -0.000087401 21 6 -0.000025461 -0.000098839 0.000004151 22 1 -0.000003038 0.000007340 -0.000000920 23 1 -0.000004076 0.000000556 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166922 RMS 0.000038457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102625 RMS 0.000015020 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01560 0.00094 0.00173 0.00324 0.00379 Eigenvalues --- 0.00616 0.01074 0.01123 0.01208 0.01339 Eigenvalues --- 0.01505 0.01546 0.01884 0.02234 0.02621 Eigenvalues --- 0.02796 0.02966 0.03074 0.03335 0.03467 Eigenvalues --- 0.04175 0.04384 0.05151 0.05271 0.05751 Eigenvalues --- 0.06203 0.06292 0.06440 0.07370 0.07747 Eigenvalues --- 0.08869 0.09175 0.09567 0.10714 0.11110 Eigenvalues --- 0.11807 0.11985 0.13388 0.15609 0.16514 Eigenvalues --- 0.20882 0.23282 0.24144 0.24516 0.26975 Eigenvalues --- 0.27955 0.28554 0.29816 0.29891 0.30538 Eigenvalues --- 0.31428 0.31836 0.32562 0.33444 0.34871 Eigenvalues --- 0.35028 0.35849 0.36021 0.36092 0.40463 Eigenvalues --- 0.44446 0.49493 0.50795 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D89 1 -0.49660 -0.38853 -0.21959 0.20383 0.20266 D71 D83 D84 D76 D11 1 -0.18903 -0.18772 -0.18530 0.16213 0.15525 RFO step: Lambda0=2.886945178D-07 Lambda=-7.62724672D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077452 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00004 0.00000 -0.00007 -0.00007 2.62024 R2 2.66005 0.00001 0.00000 0.00014 0.00014 2.66019 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05802 0.00001 0.00000 0.00002 0.00002 2.05803 R5 2.86313 0.00002 0.00000 0.00001 0.00001 2.86314 R6 4.37786 -0.00010 0.00000 0.00001 0.00001 4.37787 R7 2.62058 0.00001 0.00000 -0.00017 -0.00017 2.62042 R8 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R9 2.86320 0.00001 0.00000 0.00001 0.00001 2.86321 R10 4.37116 -0.00003 0.00000 0.00271 0.00271 4.37388 R11 4.77420 0.00000 0.00000 0.00138 0.00138 4.77558 R12 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R13 4.96915 0.00000 0.00000 0.00159 0.00159 4.97074 R14 2.07028 -0.00001 0.00000 0.00000 0.00000 2.07028 R15 2.07655 0.00001 0.00000 0.00003 0.00003 2.07658 R16 2.94452 0.00001 0.00000 0.00000 0.00000 2.94453 R17 4.73123 0.00001 0.00000 0.00512 0.00512 4.73635 R18 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R19 2.07664 -0.00001 0.00000 -0.00003 -0.00003 2.07661 R20 2.62541 0.00003 0.00000 -0.00011 -0.00011 2.62531 R21 2.63223 0.00003 0.00000 0.00005 0.00005 2.63228 R22 2.03577 0.00001 0.00000 0.00000 0.00000 2.03577 R23 2.03571 0.00001 0.00000 0.00000 0.00000 2.03571 R24 2.63227 -0.00007 0.00000 -0.00015 -0.00015 2.63212 R25 2.69204 -0.00006 0.00000 -0.00027 -0.00027 2.69177 R26 2.69152 0.00006 0.00000 0.00026 0.00026 2.69178 R27 2.07615 0.00000 0.00000 0.00002 0.00002 2.07617 R28 2.07501 0.00000 0.00000 -0.00007 -0.00007 2.07494 A1 2.06738 0.00000 0.00000 0.00010 0.00010 2.06748 A2 2.09934 0.00001 0.00000 0.00001 0.00001 2.09936 A3 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A4 2.08092 -0.00001 0.00000 -0.00007 -0.00007 2.08085 A5 2.09855 0.00000 0.00000 0.00031 0.00031 2.09886 A6 1.72758 -0.00002 0.00000 -0.00042 -0.00042 1.72715 A7 2.01654 0.00001 0.00000 -0.00004 -0.00004 2.01650 A8 1.73925 0.00001 0.00000 0.00024 0.00024 1.73948 A9 1.63556 0.00001 0.00000 -0.00025 -0.00025 1.63531 A10 2.08056 0.00001 0.00000 0.00013 0.00014 2.08069 A11 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A12 1.72832 -0.00001 0.00000 -0.00065 -0.00065 1.72767 A13 1.58222 -0.00001 0.00000 -0.00048 -0.00048 1.58174 A14 2.01627 0.00000 0.00000 0.00004 0.00004 2.01631 A15 1.73918 0.00000 0.00000 0.00014 0.00014 1.73932 A16 1.63585 0.00001 0.00000 0.00012 0.00012 1.63597 A17 2.06307 0.00001 0.00000 -0.00003 -0.00003 2.06304 A18 2.06723 0.00001 0.00000 0.00012 0.00012 2.06736 A19 2.09063 0.00000 0.00000 -0.00005 -0.00005 2.09058 A20 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09939 A21 1.91073 0.00000 0.00000 0.00016 0.00016 1.91089 A22 1.87971 0.00000 0.00000 -0.00018 -0.00018 1.87953 A23 1.96740 0.00000 0.00000 0.00011 0.00011 1.96750 A24 1.84427 0.00000 0.00000 -0.00003 -0.00003 1.84425 A25 1.94899 -0.00001 0.00000 -0.00004 -0.00004 1.94896 A26 1.90737 0.00000 0.00000 -0.00004 -0.00004 1.90733 A27 1.94835 -0.00001 0.00000 -0.00102 -0.00102 1.94733 A28 1.96743 0.00000 0.00000 0.00010 0.00010 1.96753 A29 1.91111 0.00000 0.00000 -0.00008 -0.00008 1.91103 A30 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A31 1.94884 0.00000 0.00000 0.00008 0.00008 1.94891 A32 1.90732 0.00000 0.00000 -0.00006 -0.00006 1.90726 A33 1.84436 0.00000 0.00000 -0.00007 -0.00007 1.84429 A34 1.86531 -0.00002 0.00000 -0.00058 -0.00058 1.86473 A35 1.86503 -0.00001 0.00000 0.00024 0.00024 1.86527 A36 1.90214 0.00000 0.00000 0.00007 0.00006 1.90220 A37 2.21799 0.00000 0.00000 0.00036 0.00036 2.21834 A38 1.99428 0.00000 0.00000 0.00019 0.00019 1.99448 A39 1.86330 0.00003 0.00000 0.00055 0.00055 1.86385 A40 1.54422 -0.00001 0.00000 -0.00024 -0.00024 1.54398 A41 1.86547 -0.00001 0.00000 0.00012 0.00012 1.86559 A42 2.21911 -0.00001 0.00000 -0.00033 -0.00033 2.21878 A43 1.90237 0.00000 0.00000 -0.00003 -0.00003 1.90234 A44 1.99450 0.00001 0.00000 0.00009 0.00009 1.99458 A45 1.50821 0.00000 0.00000 -0.00020 -0.00020 1.50801 A46 1.53023 -0.00002 0.00000 -0.00047 -0.00047 1.52976 A47 1.86569 -0.00001 0.00000 -0.00017 -0.00017 1.86552 A48 1.44796 -0.00002 0.00000 0.00065 0.00065 1.44861 A49 1.86573 0.00000 0.00000 -0.00021 -0.00021 1.86552 A50 1.87438 0.00001 0.00000 -0.00002 -0.00002 1.87436 A51 1.91781 0.00001 0.00000 0.00011 0.00011 1.91792 A52 1.91608 -0.00001 0.00000 0.00008 0.00008 1.91616 A53 1.91788 -0.00001 0.00000 -0.00006 -0.00006 1.91783 A54 1.91628 0.00000 0.00000 -0.00012 -0.00012 1.91616 A55 1.92088 0.00000 0.00000 0.00001 0.00001 1.92090 D1 2.99574 0.00001 0.00000 0.00038 0.00038 2.99613 D2 -0.60150 0.00002 0.00000 0.00087 0.00087 -0.60063 D3 1.13808 0.00001 0.00000 0.00039 0.00039 1.13847 D4 0.09715 0.00000 0.00000 -0.00004 -0.00004 0.09712 D5 2.78309 0.00000 0.00000 0.00045 0.00045 2.78354 D6 -1.76051 0.00000 0.00000 -0.00003 -0.00003 -1.76054 D7 -0.00052 -0.00001 0.00000 0.00024 0.00024 -0.00028 D8 -2.90026 -0.00001 0.00000 -0.00007 -0.00007 -2.90033 D9 2.89932 0.00000 0.00000 0.00067 0.00067 2.89999 D10 -0.00041 0.00001 0.00000 0.00035 0.00035 -0.00006 D11 0.57071 -0.00001 0.00000 -0.00169 -0.00169 0.56901 D12 2.75144 -0.00001 0.00000 -0.00158 -0.00158 2.74986 D13 -1.53443 -0.00001 0.00000 -0.00170 -0.00170 -1.53613 D14 -3.01052 -0.00001 0.00000 -0.00124 -0.00124 -3.01176 D15 -0.82979 -0.00001 0.00000 -0.00113 -0.00113 -0.83092 D16 1.16753 -0.00001 0.00000 -0.00124 -0.00124 1.16628 D17 -1.22079 0.00001 0.00000 -0.00110 -0.00110 -1.22189 D18 0.95994 0.00001 0.00000 -0.00099 -0.00099 0.95895 D19 2.95726 0.00001 0.00000 -0.00111 -0.00111 2.95615 D20 -0.98567 -0.00001 0.00000 -0.00037 -0.00037 -0.98604 D21 1.25750 -0.00002 0.00000 -0.00069 -0.00069 1.25681 D22 -3.01952 -0.00001 0.00000 -0.00067 -0.00067 -3.02019 D23 -3.11310 0.00000 0.00000 -0.00024 -0.00024 -3.11334 D24 -0.86993 -0.00001 0.00000 -0.00057 -0.00057 -0.87050 D25 1.13623 0.00000 0.00000 -0.00054 -0.00054 1.13569 D26 1.13335 -0.00001 0.00000 -0.00018 -0.00018 1.13316 D27 -2.90667 -0.00002 0.00000 -0.00051 -0.00051 -2.90718 D28 -0.90051 -0.00001 0.00000 -0.00048 -0.00048 -0.90099 D29 -2.99675 0.00001 0.00000 -0.00008 -0.00008 -2.99683 D30 -0.09827 0.00001 0.00000 0.00024 0.00024 -0.09804 D31 0.60161 0.00001 0.00000 -0.00053 -0.00053 0.60108 D32 -2.78309 0.00000 0.00000 -0.00021 -0.00021 -2.78331 D33 -1.13883 0.00000 0.00000 -0.00027 -0.00027 -1.13910 D34 1.75965 0.00000 0.00000 0.00004 0.00004 1.75970 D35 -1.55614 0.00000 0.00000 -0.00016 -0.00016 -1.55630 D36 1.34234 0.00000 0.00000 0.00016 0.00016 1.34250 D37 -2.74953 0.00000 0.00000 -0.00052 -0.00052 -2.75005 D38 1.53648 0.00000 0.00000 -0.00047 -0.00047 1.53601 D39 -0.56891 -0.00001 0.00000 -0.00036 -0.00036 -0.56927 D40 0.83281 0.00000 0.00000 -0.00098 -0.00098 0.83183 D41 -1.16437 0.00000 0.00000 -0.00093 -0.00093 -1.16530 D42 3.01343 -0.00001 0.00000 -0.00082 -0.00082 3.01261 D43 -0.95694 -0.00001 0.00000 -0.00120 -0.00120 -0.95815 D44 -2.95412 -0.00001 0.00000 -0.00116 -0.00116 -2.95527 D45 1.22368 -0.00001 0.00000 -0.00105 -0.00105 1.22263 D46 -0.84479 -0.00001 0.00000 -0.00120 -0.00120 -0.84599 D47 -2.84196 -0.00001 0.00000 -0.00116 -0.00116 -2.84312 D48 1.33584 -0.00001 0.00000 -0.00105 -0.00105 1.33479 D49 0.98702 0.00000 0.00000 -0.00011 -0.00011 0.98691 D50 3.02137 -0.00001 0.00000 -0.00020 -0.00020 3.02117 D51 3.11427 0.00001 0.00000 -0.00012 -0.00012 3.11415 D52 -1.13457 0.00000 0.00000 -0.00021 -0.00021 -1.13478 D53 -1.13241 0.00000 0.00000 -0.00002 -0.00002 -1.13243 D54 0.90194 -0.00001 0.00000 -0.00012 -0.00012 0.90183 D55 -0.77653 0.00000 0.00000 -0.00005 -0.00005 -0.77658 D56 0.79282 0.00000 0.00000 0.00127 0.00127 0.79409 D57 2.81269 0.00000 0.00000 0.00112 0.00112 2.81381 D58 -1.39843 0.00000 0.00000 0.00104 0.00104 -1.39740 D59 -0.00127 0.00001 0.00000 0.00135 0.00135 0.00008 D60 -2.16128 0.00000 0.00000 0.00133 0.00133 -2.15995 D61 2.08781 0.00001 0.00000 0.00141 0.00141 2.08922 D62 2.15834 0.00000 0.00000 0.00162 0.00162 2.15995 D63 -0.00168 0.00000 0.00000 0.00160 0.00160 -0.00008 D64 -2.03577 0.00000 0.00000 0.00168 0.00168 -2.03409 D65 -2.09074 0.00000 0.00000 0.00154 0.00154 -2.08920 D66 2.03243 0.00000 0.00000 0.00152 0.00152 2.03395 D67 -0.00166 0.00000 0.00000 0.00160 0.00160 -0.00006 D68 -0.07925 -0.00001 0.00000 -0.00112 -0.00112 -0.08037 D69 1.78995 -0.00002 0.00000 -0.00124 -0.00124 1.78871 D70 -0.00067 0.00000 0.00000 0.00026 0.00026 -0.00041 D71 -1.76601 -0.00001 0.00000 0.00027 0.00027 -1.76574 D72 2.00850 0.00000 0.00000 0.00067 0.00067 2.00916 D73 -2.01025 0.00002 0.00000 0.00025 0.00025 -2.01000 D74 2.50760 0.00001 0.00000 0.00026 0.00026 2.50786 D75 -0.00108 0.00002 0.00000 0.00066 0.00066 -0.00042 D76 1.76690 0.00001 0.00000 -0.00083 -0.00083 1.76607 D77 0.00157 0.00000 0.00000 -0.00082 -0.00082 0.00075 D78 -2.50711 0.00001 0.00000 -0.00042 -0.00042 -2.50754 D79 -0.40256 0.00000 0.00000 0.00067 0.00067 -0.40188 D80 -1.91181 0.00002 0.00000 0.00121 0.00121 -1.91059 D81 1.60720 -0.00002 0.00000 0.00015 0.00015 1.60735 D82 0.09795 -0.00001 0.00000 0.00069 0.00069 0.09864 D83 -2.08063 -0.00001 0.00000 0.00115 0.00115 -2.07947 D84 2.69331 0.00000 0.00000 0.00170 0.00170 2.69500 D85 -2.24282 0.00001 0.00000 0.00130 0.00130 -2.24151 D86 1.56209 0.00000 0.00000 0.00021 0.00021 1.56230 D87 1.91151 0.00001 0.00000 -0.00103 -0.00103 1.91048 D88 -0.09626 -0.00002 0.00000 -0.00172 -0.00172 -0.09797 D89 -2.69425 0.00000 0.00000 -0.00121 -0.00121 -2.69547 D90 -1.64876 0.00000 0.00000 -0.00139 -0.00139 -1.65015 D91 0.43682 0.00000 0.00000 -0.00141 -0.00141 0.43541 D92 2.55175 0.00000 0.00000 -0.00128 -0.00128 2.55047 D93 -0.15579 0.00000 0.00000 -0.00174 -0.00174 -0.15753 D94 1.92979 0.00000 0.00000 -0.00175 -0.00175 1.92803 D95 -2.23846 0.00000 0.00000 -0.00162 -0.00162 -2.24009 D96 0.15514 0.00002 0.00000 0.00214 0.00214 0.15727 D97 -1.93039 0.00000 0.00000 0.00205 0.00205 -1.92835 D98 2.23769 0.00001 0.00000 0.00215 0.00215 2.23983 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003788 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-2.370049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112660 0.742391 -0.651901 2 6 0 -1.170619 1.371740 0.147509 3 6 0 -1.196479 -1.356088 0.070178 4 6 0 -2.126176 -0.664695 -0.691712 5 1 0 -2.666825 1.309561 -1.397301 6 1 0 -1.057104 2.453051 0.084711 7 1 0 -1.104212 -2.434192 -0.053300 8 1 0 -2.690753 -1.178112 -1.467626 9 6 0 -0.755024 -0.812655 1.413852 10 1 0 0.221833 -1.234027 1.675419 11 1 0 -1.454070 -1.190527 2.172853 12 6 0 -0.740203 0.744826 1.457960 13 1 0 0.244347 1.132022 1.742509 14 1 0 -1.432422 1.092300 2.237487 15 6 0 0.734200 -0.675039 -1.009554 16 6 0 0.748751 0.713586 -0.970441 17 8 0 1.806588 -1.160678 -0.264953 18 1 0 0.454573 -1.298802 -1.842182 19 1 0 0.482228 1.389287 -1.765970 20 8 0 1.830196 1.134141 -0.199945 21 6 0 2.422228 -0.036150 0.355854 22 1 0 2.246465 -0.064994 1.439979 23 1 0 3.500545 -0.041379 0.148880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386571 0.000000 3 C 2.400916 2.729046 0.000000 4 C 1.407714 2.400927 1.386664 0.000000 5 H 1.088302 2.151497 3.379511 2.165143 0.000000 6 H 2.140831 1.089065 3.811715 3.386161 2.468832 7 H 3.386144 3.811805 1.089068 2.140818 4.273615 8 H 2.165162 3.379529 2.151598 1.088296 2.488781 9 C 2.920390 2.558892 1.515144 2.517012 4.007663 10 H 3.843502 3.326177 2.145531 3.382395 4.925017 11 H 3.485563 3.278350 2.124854 2.988972 4.524071 12 C 2.516974 1.515111 2.558899 2.920404 3.490460 13 H 3.382380 2.145604 3.326163 3.843567 4.285423 14 H 2.988934 2.124767 3.278338 3.485474 3.844820 15 C 3.200256 3.025960 2.314556 2.878000 3.956761 16 C 2.879231 2.316670 3.024956 3.200399 3.493359 17 O 4.374003 3.930271 3.028020 3.986823 5.234092 18 H 3.489115 3.705660 2.527128 2.895849 4.092017 19 H 2.897079 2.528560 3.704940 3.489505 3.171563 20 O 3.987963 3.030193 3.928736 4.373846 4.656998 21 C 4.710298 3.864468 3.862497 4.709612 5.548239 22 H 4.902020 3.925703 3.923919 4.901401 5.837806 23 H 5.723951 4.880233 4.878184 5.723207 6.500166 6 7 8 9 10 6 H 0.000000 7 H 4.889418 0.000000 8 H 4.273629 2.468840 0.000000 9 C 3.538743 2.214464 3.490490 0.000000 10 H 4.214329 2.487421 4.285443 1.095546 0.000000 11 H 4.218244 2.573880 3.844818 1.098879 1.748709 12 C 2.214559 3.538724 4.007666 1.558176 2.211031 13 H 2.487405 4.214431 4.925089 2.211002 2.367107 14 H 2.574287 4.218006 4.523940 2.183139 2.909342 15 C 3.767112 2.718235 3.491879 2.847740 2.789994 16 C 2.720330 3.766050 3.956754 3.205559 3.327374 17 O 4.624071 3.184241 4.655406 3.082428 2.506366 18 H 4.480455 2.630403 3.169848 3.507310 3.525887 19 H 2.631759 4.479846 4.092475 4.060863 4.335059 20 O 3.187013 4.622257 5.233786 3.616313 3.422286 21 C 4.286652 4.284133 5.547228 3.437623 2.831590 22 H 4.369309 4.366923 5.836893 3.093318 2.349724 23 H 5.196004 5.193285 6.499032 4.506095 3.808239 11 12 13 14 15 11 H 0.000000 12 C 2.183179 0.000000 13 H 2.909305 1.095549 0.000000 14 H 2.283844 1.098894 1.748752 0.000000 15 C 3.896405 3.206011 3.328555 4.284975 0.000000 16 C 4.284667 2.848700 2.790988 3.897659 1.389252 17 O 4.071324 3.617391 3.424467 4.672183 1.392943 18 H 4.446926 4.061384 4.336255 5.091347 1.077284 19 H 5.091072 3.507619 3.525932 4.447669 2.212938 20 O 4.671258 3.083369 2.507598 4.072775 2.264908 21 C 4.433933 3.438827 2.833832 4.435343 2.263174 22 H 3.936736 3.094562 2.352200 3.938217 2.942671 23 H 5.474049 4.507300 3.810426 5.475551 3.065315 16 17 18 19 20 16 C 0.000000 17 O 2.264862 0.000000 18 H 2.212731 2.081988 0.000000 19 H 1.077252 3.241805 2.689311 0.000000 20 O 1.392859 2.295861 3.241680 2.081959 0.000000 21 C 2.263115 1.424422 3.208943 3.208989 1.424428 22 H 2.942696 2.073840 3.937733 3.937712 2.073778 23 H 3.065162 2.072095 3.850114 3.850154 2.072098 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098013 1.800059 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 -2.110303 0.702291 -0.727243 2 6 0 -1.195307 1.364490 0.077029 3 6 0 -1.192858 -1.364554 0.079506 4 6 0 -2.109219 -0.705422 -0.725891 5 1 0 -2.650501 1.241646 -1.502925 6 1 0 -1.090642 2.444625 -0.014701 7 1 0 -1.087045 -2.444789 -0.009747 8 1 0 -2.648618 -1.247133 -1.500478 9 6 0 -0.791468 -0.777532 1.417396 10 1 0 0.182336 -1.180902 1.716093 11 1 0 -1.506181 -1.140312 2.169134 12 6 0 -0.792808 0.780643 1.415938 13 1 0 0.180295 1.186203 1.713962 14 1 0 -1.508221 1.143531 2.166981 15 6 0 0.758371 -0.695312 -0.970252 16 6 0 0.758517 0.693940 -0.971731 17 8 0 1.815830 -1.147811 -0.184558 18 1 0 0.506341 -1.346011 -1.790991 19 1 0 0.506098 1.343299 -1.793369 20 8 0 1.815623 1.148049 -0.186641 21 6 0 2.404381 0.000716 0.418328 22 1 0 2.201000 0.001737 1.497998 23 1 0 3.487677 0.000652 0.239160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101510 1.0127444 0.9486608 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 650.5343998495 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= 1.05D-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 -0.000306 0.000090 0.000115 Ang= -0.04 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) = -500.488668926 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000010575 0.000022934 -0.000015176 2 6 0.000026877 -0.000005983 -0.000000264 3 6 -0.000032448 0.000010304 0.000001261 4 6 0.000000292 -0.000032928 0.000030027 5 1 0.000002262 0.000000078 -0.000001709 6 1 -0.000002107 0.000002536 0.000001137 7 1 0.000013775 -0.000003277 -0.000009783 8 1 0.000000559 -0.000000165 -0.000000232 9 6 0.000000262 -0.000000908 -0.000002665 10 1 -0.000003507 0.000002326 0.000005194 11 1 -0.000007273 0.000001071 -0.000003319 12 6 -0.000004549 0.000000259 0.000002574 13 1 0.000003611 -0.000001067 -0.000003021 14 1 0.000004127 0.000001680 0.000003048 15 6 0.000008517 0.000020977 -0.000020750 16 6 -0.000011504 -0.000029061 0.000029128 17 8 0.000002270 -0.000002545 -0.000001477 18 1 0.000008937 0.000003937 -0.000001790 19 1 -0.000016064 0.000002606 -0.000005202 20 8 -0.000005729 0.000012694 -0.000014464 21 6 0.000002839 -0.000004633 0.000006536 22 1 -0.000001746 -0.000000473 0.000001109 23 1 0.000000023 -0.000000360 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032928 RMS 0.000011383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024140 RMS 0.000004419 Search for a saddle point. Step number 9 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01663 0.00114 0.00178 0.00307 0.00333 Eigenvalues --- 0.00634 0.01075 0.01130 0.01214 0.01338 Eigenvalues --- 0.01500 0.01553 0.01881 0.02226 0.02594 Eigenvalues --- 0.02802 0.02962 0.03080 0.03335 0.03462 Eigenvalues --- 0.04175 0.04392 0.05152 0.05273 0.05759 Eigenvalues --- 0.06214 0.06290 0.06444 0.07369 0.07749 Eigenvalues --- 0.08880 0.09175 0.09567 0.10715 0.11110 Eigenvalues --- 0.11808 0.11986 0.13389 0.15610 0.16515 Eigenvalues --- 0.20880 0.23283 0.24145 0.24519 0.26976 Eigenvalues --- 0.27957 0.28563 0.29822 0.29893 0.30538 Eigenvalues --- 0.31429 0.31838 0.32562 0.33444 0.34875 Eigenvalues --- 0.35029 0.35848 0.36021 0.36092 0.40463 Eigenvalues --- 0.44446 0.49494 0.50801 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D89 1 -0.48996 -0.39548 -0.21810 0.21051 0.19505 D83 D71 D84 D76 A48 1 -0.19483 -0.18565 -0.18535 0.16693 -0.15876 RFO step: Lambda0=1.419479829D-10 Lambda=-1.47143106D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051124 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 0.00000 0.00000 0.00006 0.00006 2.62030 R2 2.66019 0.00002 0.00000 0.00011 0.00011 2.66030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R5 2.86314 0.00000 0.00000 0.00003 0.00003 2.86317 R6 4.37787 -0.00002 0.00000 -0.00204 -0.00204 4.37584 R7 2.62042 -0.00002 0.00000 -0.00010 -0.00010 2.62031 R8 2.05804 0.00001 0.00000 0.00001 0.00001 2.05805 R9 2.86321 0.00000 0.00000 -0.00005 -0.00005 2.86316 R10 4.37388 0.00000 0.00000 0.00210 0.00210 4.37598 R11 4.77558 0.00001 0.00000 0.00137 0.00137 4.77695 R12 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R13 4.97074 0.00000 0.00000 0.00119 0.00119 4.97193 R14 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R15 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R16 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R17 4.73635 0.00000 0.00000 0.00251 0.00251 4.73885 R18 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R20 2.62531 -0.00002 0.00000 -0.00005 -0.00005 2.62526 R21 2.63228 0.00000 0.00000 -0.00006 -0.00006 2.63222 R22 2.03577 0.00000 0.00000 -0.00003 -0.00003 2.03574 R23 2.03571 0.00001 0.00000 0.00003 0.00003 2.03574 R24 2.63212 0.00000 0.00000 0.00006 0.00006 2.63218 R25 2.69177 0.00000 0.00000 0.00003 0.00003 2.69179 R26 2.69178 0.00001 0.00000 0.00004 0.00004 2.69181 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R28 2.07494 0.00000 0.00000 -0.00004 -0.00004 2.07490 A1 2.06748 0.00000 0.00000 -0.00008 -0.00008 2.06740 A2 2.09936 0.00000 0.00000 0.00003 0.00003 2.09939 A3 2.09054 0.00000 0.00000 -0.00002 -0.00002 2.09052 A4 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 A5 2.09886 0.00000 0.00000 -0.00013 -0.00013 2.09872 A6 1.72715 -0.00001 0.00000 0.00021 0.00021 1.72737 A7 2.01650 0.00000 0.00000 -0.00005 -0.00005 2.01645 A8 1.73948 0.00000 0.00000 -0.00033 -0.00033 1.73916 A9 1.63531 0.00000 0.00000 0.00057 0.00057 1.63588 A10 2.08069 0.00000 0.00000 0.00011 0.00011 2.08081 A11 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A12 1.72767 0.00000 0.00000 -0.00036 -0.00036 1.72732 A13 1.58174 0.00000 0.00000 -0.00015 -0.00015 1.58159 A14 2.01631 0.00000 0.00000 0.00012 0.00012 2.01643 A15 1.73932 0.00000 0.00000 -0.00003 -0.00003 1.73928 A16 1.63597 0.00000 0.00000 -0.00016 -0.00016 1.63581 A17 2.06304 0.00000 0.00000 -0.00033 -0.00033 2.06272 A18 2.06736 0.00000 0.00000 0.00005 0.00005 2.06740 A19 2.09058 0.00000 0.00000 -0.00005 -0.00005 2.09054 A20 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09939 A21 1.91089 0.00000 0.00000 0.00009 0.00009 1.91099 A22 1.87953 0.00000 0.00000 -0.00005 -0.00005 1.87948 A23 1.96750 0.00000 0.00000 0.00001 0.00001 1.96751 A24 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A25 1.94896 -0.00001 0.00000 -0.00001 -0.00001 1.94895 A26 1.90733 0.00000 0.00000 -0.00006 -0.00006 1.90727 A27 1.94733 0.00000 0.00000 -0.00029 -0.00029 1.94704 A28 1.96753 -0.00001 0.00000 0.00000 0.00000 1.96752 A29 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A30 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A31 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A32 1.90726 0.00000 0.00000 0.00001 0.00001 1.90727 A33 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84428 A34 1.86473 0.00000 0.00000 -0.00044 -0.00044 1.86429 A35 1.86527 0.00000 0.00000 0.00031 0.00031 1.86557 A36 1.90220 0.00000 0.00000 0.00007 0.00007 1.90227 A37 2.21834 0.00000 0.00000 0.00015 0.00015 2.21849 A38 1.99448 0.00000 0.00000 0.00007 0.00007 1.99454 A39 1.86385 0.00001 0.00000 0.00045 0.00045 1.86430 A40 1.54398 -0.00001 0.00000 0.00031 0.00031 1.54429 A41 1.86559 -0.00001 0.00000 -0.00002 -0.00002 1.86557 A42 2.21878 0.00000 0.00000 -0.00033 -0.00033 2.21845 A43 1.90234 0.00000 0.00000 -0.00006 -0.00006 1.90228 A44 1.99458 0.00000 0.00000 -0.00008 -0.00008 1.99450 A45 1.50801 0.00000 0.00000 -0.00022 -0.00022 1.50779 A46 1.52976 0.00000 0.00000 -0.00020 -0.00020 1.52955 A47 1.86552 0.00000 0.00000 -0.00010 -0.00010 1.86542 A48 1.44861 0.00000 0.00000 0.00041 0.00041 1.44902 A49 1.86552 0.00000 0.00000 -0.00009 -0.00009 1.86543 A50 1.87436 0.00000 0.00000 -0.00005 -0.00005 1.87431 A51 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A52 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A53 1.91783 0.00000 0.00000 0.00005 0.00005 1.91788 A54 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A55 1.92090 0.00000 0.00000 0.00003 0.00003 1.92093 D1 2.99613 0.00000 0.00000 0.00012 0.00012 2.99625 D2 -0.60063 0.00000 0.00000 -0.00039 -0.00039 -0.60102 D3 1.13847 0.00000 0.00000 0.00038 0.00038 1.13885 D4 0.09712 0.00000 0.00000 0.00044 0.00044 0.09756 D5 2.78354 0.00000 0.00000 -0.00007 -0.00007 2.78348 D6 -1.76054 0.00000 0.00000 0.00070 0.00070 -1.75984 D7 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D8 -2.90033 0.00000 0.00000 0.00030 0.00030 -2.90003 D9 2.89999 0.00000 0.00000 -0.00004 -0.00004 2.89995 D10 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D11 0.56901 0.00000 0.00000 0.00037 0.00037 0.56939 D12 2.74986 0.00000 0.00000 0.00037 0.00037 2.75023 D13 -1.53613 0.00000 0.00000 0.00036 0.00036 -1.53577 D14 -3.01176 0.00000 0.00000 -0.00011 -0.00011 -3.01186 D15 -0.83092 0.00000 0.00000 -0.00011 -0.00011 -0.83102 D16 1.16628 0.00000 0.00000 -0.00012 -0.00012 1.16616 D17 -1.22189 0.00000 0.00000 -0.00020 -0.00020 -1.22209 D18 0.95895 0.00000 0.00000 -0.00020 -0.00020 0.95875 D19 2.95615 0.00000 0.00000 -0.00021 -0.00021 2.95593 D20 -0.98604 0.00000 0.00000 -0.00044 -0.00044 -0.98648 D21 1.25681 0.00000 0.00000 -0.00058 -0.00058 1.25622 D22 -3.02019 -0.00001 0.00000 -0.00057 -0.00057 -3.02076 D23 -3.11334 0.00000 0.00000 -0.00039 -0.00039 -3.11373 D24 -0.87050 0.00000 0.00000 -0.00054 -0.00054 -0.87103 D25 1.13569 0.00000 0.00000 -0.00053 -0.00053 1.13517 D26 1.13316 0.00000 0.00000 -0.00041 -0.00041 1.13275 D27 -2.90718 0.00000 0.00000 -0.00056 -0.00056 -2.90773 D28 -0.90099 -0.00001 0.00000 -0.00055 -0.00055 -0.90153 D29 -2.99683 0.00001 0.00000 0.00051 0.00051 -2.99632 D30 -0.09804 0.00000 0.00000 0.00047 0.00047 -0.09756 D31 0.60108 0.00000 0.00000 -0.00012 -0.00012 0.60096 D32 -2.78331 0.00000 0.00000 -0.00016 -0.00016 -2.78347 D33 -1.13910 0.00000 0.00000 0.00029 0.00029 -1.13881 D34 1.75970 0.00000 0.00000 0.00025 0.00025 1.75994 D35 -1.55630 0.00001 0.00000 0.00038 0.00038 -1.55592 D36 1.34250 0.00000 0.00000 0.00034 0.00034 1.34284 D37 -2.75005 0.00000 0.00000 0.00005 0.00005 -2.75000 D38 1.53601 0.00000 0.00000 0.00002 0.00002 1.53603 D39 -0.56927 0.00000 0.00000 0.00012 0.00012 -0.56915 D40 0.83183 0.00000 0.00000 -0.00056 -0.00056 0.83127 D41 -1.16530 -0.00001 0.00000 -0.00059 -0.00059 -1.16589 D42 3.01261 -0.00001 0.00000 -0.00050 -0.00050 3.01211 D43 -0.95815 0.00000 0.00000 -0.00046 -0.00046 -0.95861 D44 -2.95527 0.00000 0.00000 -0.00050 -0.00050 -2.95577 D45 1.22263 0.00000 0.00000 -0.00040 -0.00040 1.22223 D46 -0.84599 0.00000 0.00000 -0.00041 -0.00041 -0.84640 D47 -2.84312 0.00000 0.00000 -0.00045 -0.00045 -2.84357 D48 1.33479 0.00000 0.00000 -0.00035 -0.00035 1.33444 D49 0.98691 0.00000 0.00000 -0.00034 -0.00034 0.98657 D50 3.02117 0.00000 0.00000 -0.00032 -0.00032 3.02085 D51 3.11415 0.00000 0.00000 -0.00034 -0.00034 3.11381 D52 -1.13478 0.00000 0.00000 -0.00032 -0.00032 -1.13510 D53 -1.13243 0.00000 0.00000 -0.00026 -0.00026 -1.13269 D54 0.90183 0.00000 0.00000 -0.00023 -0.00023 0.90159 D55 -0.77658 0.00000 0.00000 0.00011 0.00011 -0.77648 D56 0.79409 0.00000 0.00000 0.00086 0.00086 0.79495 D57 2.81381 0.00000 0.00000 0.00085 0.00085 2.81466 D58 -1.39740 0.00000 0.00000 0.00079 0.00079 -1.39661 D59 0.00008 0.00000 0.00000 -0.00023 -0.00023 -0.00015 D60 -2.15995 0.00000 0.00000 -0.00022 -0.00022 -2.16016 D61 2.08922 0.00000 0.00000 -0.00021 -0.00021 2.08901 D62 2.15995 0.00000 0.00000 -0.00011 -0.00011 2.15984 D63 -0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00017 D64 -2.03409 0.00000 0.00000 -0.00009 -0.00009 -2.03418 D65 -2.08920 0.00000 0.00000 -0.00014 -0.00014 -2.08934 D66 2.03395 0.00000 0.00000 -0.00012 -0.00012 2.03383 D67 -0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00018 D68 -0.08037 0.00000 0.00000 -0.00077 -0.00077 -0.08114 D69 1.78871 0.00000 0.00000 -0.00083 -0.00083 1.78787 D70 -0.00041 0.00000 0.00000 0.00036 0.00036 -0.00005 D71 -1.76574 0.00000 0.00000 -0.00027 -0.00027 -1.76601 D72 2.00916 0.00000 0.00000 0.00054 0.00054 2.00970 D73 -2.01000 0.00001 0.00000 0.00019 0.00019 -2.00981 D74 2.50786 0.00001 0.00000 -0.00044 -0.00044 2.50743 D75 -0.00042 0.00000 0.00000 0.00037 0.00037 -0.00005 D76 1.76607 0.00000 0.00000 -0.00031 -0.00031 1.76576 D77 0.00075 0.00000 0.00000 -0.00094 -0.00094 -0.00019 D78 -2.50754 0.00000 0.00000 -0.00013 -0.00013 -2.50767 D79 -0.40188 0.00000 0.00000 0.00049 0.00049 -0.40140 D80 -1.91059 0.00000 0.00000 0.00076 0.00076 -1.90983 D81 1.60735 0.00000 0.00000 0.00017 0.00017 1.60753 D82 0.09864 0.00000 0.00000 0.00045 0.00045 0.09909 D83 -2.07947 0.00000 0.00000 0.00063 0.00063 -2.07884 D84 2.69500 0.00000 0.00000 0.00091 0.00091 2.69591 D85 -2.24151 0.00000 0.00000 0.00092 0.00092 -2.24059 D86 1.56230 0.00000 0.00000 0.00039 0.00039 1.56269 D87 1.91048 0.00001 0.00000 -0.00055 -0.00055 1.90993 D88 -0.09797 0.00000 0.00000 -0.00103 -0.00103 -0.09901 D89 -2.69547 0.00000 0.00000 -0.00024 -0.00024 -2.69571 D90 -1.65015 0.00000 0.00000 -0.00078 -0.00078 -1.65094 D91 0.43541 0.00000 0.00000 -0.00076 -0.00076 0.43464 D92 2.55047 0.00000 0.00000 -0.00074 -0.00074 2.54973 D93 -0.15753 0.00000 0.00000 -0.00107 -0.00107 -0.15860 D94 1.92803 0.00000 0.00000 -0.00105 -0.00105 1.92698 D95 -2.24009 0.00000 0.00000 -0.00103 -0.00103 -2.24112 D96 0.15727 0.00000 0.00000 0.00130 0.00130 0.15857 D97 -1.92835 0.00000 0.00000 0.00132 0.00132 -1.92703 D98 2.23983 0.00000 0.00000 0.00125 0.00125 2.24109 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002313 0.001800 NO RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-7.350175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112292 0.742455 -0.651807 2 6 0 -1.169773 1.371430 0.147395 3 6 0 -1.197033 -1.356406 0.070460 4 6 0 -2.126357 -0.664687 -0.691491 5 1 0 -2.666168 1.309755 -1.397319 6 1 0 -1.055880 2.452705 0.084602 7 1 0 -1.104798 -2.434495 -0.053210 8 1 0 -2.691084 -1.177909 -1.467430 9 6 0 -0.755294 -0.813025 1.414032 10 1 0 0.221382 -1.234760 1.675705 11 1 0 -1.454541 -1.190490 2.173064 12 6 0 -0.739842 0.744462 1.457996 13 1 0 0.244814 1.131296 1.742665 14 1 0 -1.432036 1.092301 2.237374 15 6 0 0.734521 -0.674958 -1.009843 16 6 0 0.748393 0.713646 -0.970607 17 8 0 1.807194 -1.160220 -0.265472 18 1 0 0.454713 -1.298901 -1.842254 19 1 0 0.481711 1.389022 -1.766381 20 8 0 1.830064 1.134596 -0.200583 21 6 0 2.421982 -0.035483 0.355832 22 1 0 2.245280 -0.064359 1.439813 23 1 0 3.500451 -0.040408 0.149766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386605 0.000000 3 C 2.400955 2.729056 0.000000 4 C 1.407772 2.400949 1.386611 0.000000 5 H 1.088300 2.151543 3.379519 2.165181 0.000000 6 H 2.140855 1.089069 3.811751 3.386204 2.468896 7 H 3.386203 3.811762 1.089072 2.140843 4.273630 8 H 2.165188 3.379523 2.151548 1.088299 2.488777 9 C 2.920385 2.558907 1.515117 2.516952 4.007658 10 H 3.843530 3.326150 2.145579 3.382378 4.925036 11 H 3.485514 3.278393 2.124801 2.988893 4.524035 12 C 2.516920 1.515126 2.558891 2.920345 3.490431 13 H 3.382401 2.145602 3.326237 3.843582 4.285459 14 H 2.988730 2.124785 3.278247 3.485304 3.844654 15 C 3.200248 3.025432 2.315670 2.878555 3.956501 16 C 2.878538 2.315592 3.025494 3.200296 3.492371 17 O 4.373991 3.929637 3.029310 3.987464 5.233815 18 H 3.489099 3.705175 2.527854 2.896274 4.091815 19 H 2.896407 2.527893 3.705339 3.489287 3.170430 20 O 3.987423 3.029225 3.929614 4.373977 4.656066 21 C 4.709582 3.863102 3.863100 4.709583 5.547294 22 H 4.900435 3.923573 3.923523 4.900415 5.836080 23 H 5.723485 4.878964 4.878985 5.723496 6.499508 6 7 8 9 10 6 H 0.000000 7 H 4.889387 0.000000 8 H 4.273646 2.468872 0.000000 9 C 3.538747 2.214524 3.490451 0.000000 10 H 4.214310 2.487421 4.285439 1.095550 0.000000 11 H 4.218231 2.574134 3.844788 1.098888 1.748726 12 C 2.214540 3.538743 4.007614 1.558183 2.211033 13 H 2.487388 4.214437 4.925103 2.211018 2.367120 14 H 2.574223 4.218074 4.523785 2.183149 2.909377 15 C 3.766380 2.719230 3.492437 2.848470 2.790853 16 C 2.719043 3.766527 3.956617 3.205979 3.328212 17 O 4.623091 3.185676 4.656127 3.083444 2.507694 18 H 4.479867 2.631031 3.170358 3.507647 3.526272 19 H 2.630921 4.480094 4.092082 4.061307 4.335892 20 O 3.185501 4.623153 5.233867 3.617220 3.423765 21 C 4.284877 4.284944 5.547329 3.437941 2.832485 22 H 4.366906 4.366885 5.836073 3.092671 2.349819 23 H 5.194229 5.194341 6.499565 4.506293 3.808840 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909251 1.095548 0.000000 14 H 2.283807 1.098888 1.748738 0.000000 15 C 3.897263 3.206045 3.328463 4.285043 0.000000 16 C 4.285010 2.848492 2.791033 3.897280 1.389227 17 O 4.072627 3.617396 3.424134 4.672334 1.392909 18 H 4.447446 4.061273 4.336076 5.091270 1.077267 19 H 5.091382 3.507742 3.526463 4.447530 2.212752 20 O 4.672136 3.083425 2.507836 4.072680 2.264862 21 C 4.434389 3.438054 2.832797 4.434586 2.263078 22 H 3.936306 3.092811 2.350144 3.936575 2.942115 23 H 5.474338 4.506393 3.809119 5.474539 3.065570 16 17 18 19 20 16 C 0.000000 17 O 2.264873 0.000000 18 H 2.212772 2.081988 0.000000 19 H 1.077269 3.241646 2.689128 0.000000 20 O 1.392892 2.295847 3.241694 2.081949 0.000000 21 C 2.263081 1.424435 3.209042 3.208995 1.424447 22 H 2.942123 2.073845 3.937282 3.937280 2.073836 23 H 3.065560 2.072082 3.850775 3.850673 2.072093 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097991 1.800070 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 -2.109583 0.703863 -0.726762 2 6 0 -1.194005 1.364520 0.078175 3 6 0 -1.194016 -1.364537 0.078251 4 6 0 -2.109593 -0.703909 -0.726721 5 1 0 -2.649130 1.244340 -1.502113 6 1 0 -1.088529 2.444675 -0.012425 7 1 0 -1.088628 -2.444712 -0.012266 8 1 0 -2.649198 -1.244436 -1.501995 9 6 0 -0.792378 -0.779075 1.416721 10 1 0 0.181031 -1.183484 1.715314 11 1 0 -1.507585 -1.141933 2.167965 12 6 0 -0.792485 0.779109 1.416712 13 1 0 0.180822 1.183635 1.715471 14 1 0 -1.507881 1.141873 2.167821 15 6 0 0.758563 -0.694592 -0.971004 16 6 0 0.758562 0.694635 -0.970969 17 8 0 1.815980 -1.147921 -0.185792 18 1 0 0.506260 -1.344539 -1.792232 19 1 0 0.506406 1.344589 -1.792240 20 8 0 1.815922 1.147927 -0.185690 21 6 0 2.403987 -0.000016 0.418840 22 1 0 2.199459 -0.000055 1.498304 23 1 0 3.487445 0.000015 0.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100015 1.0127295 0.9486852 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 650.5299662829 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= 1.05D-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 -0.000512 0.000060 0.000159 Ang= -0.06 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) = -500.488668991 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 0.000002368 -0.000012691 -0.000007253 2 6 0.000004129 -0.000003731 -0.000001767 3 6 -0.000007014 0.000001282 -0.000005389 4 6 0.000004855 0.000012087 0.000006358 5 1 -0.000001383 -0.000000030 0.000001407 6 1 -0.000003219 0.000000450 0.000000955 7 1 0.000001748 0.000001424 -0.000001584 8 1 -0.000000048 0.000000277 0.000000144 9 6 0.000003085 -0.000000257 0.000000058 10 1 -0.000000091 0.000001558 -0.000000165 11 1 -0.000000079 -0.000000042 -0.000001022 12 6 0.000003754 0.000001187 -0.000000434 13 1 0.000000654 -0.000000580 -0.000001185 14 1 0.000001444 0.000000609 -0.000000212 15 6 0.000001221 -0.000002003 0.000007018 16 6 -0.000006790 -0.000003826 0.000003518 17 8 -0.000005800 0.000002076 -0.000000711 18 1 0.000000583 -0.000004412 -0.000000073 19 1 -0.000007221 0.000005534 0.000001265 20 8 0.000009529 -0.000002725 0.000004418 21 6 -0.000002714 0.000004545 -0.000004031 22 1 0.000000747 -0.000000638 -0.000000925 23 1 0.000000242 -0.000000094 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012691 RMS 0.000003872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011020 RMS 0.000001736 Search for a saddle point. Step number 10 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01677 0.00119 0.00162 0.00295 0.00336 Eigenvalues --- 0.00632 0.01074 0.01128 0.01204 0.01333 Eigenvalues --- 0.01510 0.01553 0.01885 0.02230 0.02568 Eigenvalues --- 0.02804 0.02960 0.03068 0.03335 0.03471 Eigenvalues --- 0.04175 0.04394 0.05153 0.05275 0.05759 Eigenvalues --- 0.06203 0.06289 0.06436 0.07368 0.07747 Eigenvalues --- 0.08884 0.09174 0.09567 0.10716 0.11110 Eigenvalues --- 0.11807 0.11986 0.13389 0.15614 0.16514 Eigenvalues --- 0.20879 0.23283 0.24145 0.24519 0.26975 Eigenvalues --- 0.27957 0.28559 0.29827 0.29896 0.30539 Eigenvalues --- 0.31428 0.31839 0.32562 0.33444 0.34876 Eigenvalues --- 0.35029 0.35848 0.36021 0.36092 0.40461 Eigenvalues --- 0.44445 0.49491 0.50789 Eigenvectors required to have negative eigenvalues: R6 R10 D74 D78 D83 1 -0.49135 -0.39281 -0.21834 0.21215 -0.19463 D89 D71 D84 D76 A48 1 0.19140 -0.18473 -0.18267 0.16825 -0.15896 RFO step: Lambda0=3.703901682D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66030 -0.00001 0.00000 -0.00005 -0.00005 2.66025 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86317 0.00000 0.00000 0.00000 0.00000 2.86317 R6 4.37584 -0.00001 0.00000 -0.00002 -0.00002 4.37582 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62030 R8 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R9 2.86316 0.00000 0.00000 0.00001 0.00001 2.86317 R10 4.37598 0.00000 0.00000 -0.00008 -0.00008 4.37590 R11 4.77695 0.00000 0.00000 -0.00016 -0.00016 4.77679 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 4.97193 0.00000 0.00000 -0.00022 -0.00022 4.97171 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R17 4.73885 0.00000 0.00000 0.00015 0.00015 4.73901 R18 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.62526 0.00000 0.00000 0.00001 0.00001 2.62527 R21 2.63222 -0.00001 0.00000 -0.00002 -0.00002 2.63220 R22 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.63218 0.00001 0.00000 0.00003 0.00003 2.63221 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.69181 -0.00001 0.00000 -0.00004 -0.00004 2.69178 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R28 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A1 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A4 2.08084 0.00000 0.00000 -0.00004 -0.00004 2.08080 A5 2.09872 0.00000 0.00000 0.00005 0.00005 2.09877 A6 1.72737 0.00000 0.00000 0.00000 0.00000 1.72737 A7 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01643 A8 1.73916 0.00000 0.00000 0.00009 0.00009 1.73925 A9 1.63588 0.00000 0.00000 -0.00008 -0.00008 1.63579 A10 2.08081 0.00000 0.00000 -0.00001 -0.00001 2.08080 A11 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A12 1.72732 0.00000 0.00000 0.00001 0.00001 1.72733 A13 1.58159 0.00000 0.00000 0.00002 0.00002 1.58162 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 1.73928 0.00000 0.00000 -0.00001 -0.00001 1.73927 A16 1.63581 0.00000 0.00000 -0.00002 -0.00002 1.63579 A17 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 A18 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A19 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A20 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A21 1.91099 0.00000 0.00000 0.00002 0.00002 1.91100 A22 1.87948 0.00000 0.00000 -0.00002 -0.00002 1.87947 A23 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A24 1.84426 0.00000 0.00000 0.00001 0.00001 1.84426 A25 1.94895 0.00000 0.00000 -0.00001 -0.00001 1.94894 A26 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A27 1.94704 0.00000 0.00000 -0.00006 -0.00006 1.94698 A28 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96751 A29 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91101 A30 1.87945 0.00000 0.00000 0.00001 0.00001 1.87946 A31 1.94893 0.00000 0.00000 0.00001 0.00001 1.94893 A32 1.90727 0.00000 0.00000 0.00000 0.00000 1.90727 A33 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A34 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A35 1.86557 0.00000 0.00000 0.00008 0.00008 1.86565 A36 1.90227 0.00000 0.00000 0.00000 0.00000 1.90227 A37 2.21849 0.00000 0.00000 0.00004 0.00004 2.21853 A38 1.99454 0.00000 0.00000 -0.00005 -0.00005 1.99449 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54429 0.00000 0.00000 -0.00015 -0.00015 1.54414 A41 1.86557 0.00000 0.00000 0.00008 0.00008 1.86565 A42 2.21845 0.00000 0.00000 0.00009 0.00009 2.21854 A43 1.90228 0.00000 0.00000 -0.00002 -0.00002 1.90226 A44 1.99450 0.00000 0.00000 -0.00002 -0.00002 1.99448 A45 1.50779 0.00000 0.00000 -0.00005 -0.00005 1.50774 A46 1.52955 0.00000 0.00000 0.00009 0.00009 1.52964 A47 1.86542 0.00000 0.00000 0.00001 0.00001 1.86544 A48 1.44902 0.00000 0.00000 0.00005 0.00005 1.44907 A49 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A50 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A51 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A53 1.91788 0.00000 0.00000 0.00002 0.00002 1.91789 A54 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A55 1.92093 0.00000 0.00000 -0.00001 -0.00001 1.92092 D1 2.99625 0.00000 0.00000 0.00007 0.00007 2.99632 D2 -0.60102 0.00000 0.00000 0.00006 0.00006 -0.60096 D3 1.13885 0.00000 0.00000 -0.00003 -0.00003 1.13882 D4 0.09756 0.00000 0.00000 0.00000 0.00000 0.09756 D5 2.78348 0.00000 0.00000 -0.00001 -0.00001 2.78347 D6 -1.75984 0.00000 0.00000 -0.00009 -0.00009 -1.75993 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D8 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90002 D9 2.89995 0.00000 0.00000 0.00009 0.00009 2.90004 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 0.56939 0.00000 0.00000 -0.00015 -0.00015 0.56923 D12 2.75023 0.00000 0.00000 -0.00015 -0.00015 2.75008 D13 -1.53577 0.00000 0.00000 -0.00016 -0.00016 -1.53593 D14 -3.01186 0.00000 0.00000 -0.00017 -0.00017 -3.01203 D15 -0.83102 0.00000 0.00000 -0.00017 -0.00017 -0.83119 D16 1.16616 0.00000 0.00000 -0.00017 -0.00017 1.16599 D17 -1.22209 0.00000 0.00000 -0.00011 -0.00011 -1.22220 D18 0.95875 0.00000 0.00000 -0.00011 -0.00011 0.95864 D19 2.95593 0.00000 0.00000 -0.00011 -0.00011 2.95582 D20 -0.98648 0.00000 0.00000 -0.00001 -0.00001 -0.98649 D21 1.25622 0.00000 0.00000 0.00003 0.00003 1.25625 D22 -3.02076 0.00000 0.00000 -0.00003 -0.00003 -3.02079 D23 -3.11373 0.00000 0.00000 0.00000 0.00000 -3.11373 D24 -0.87103 0.00000 0.00000 0.00004 0.00004 -0.87099 D25 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13515 D26 1.13275 0.00000 0.00000 0.00002 0.00002 1.13277 D27 -2.90773 0.00000 0.00000 0.00006 0.00006 -2.90768 D28 -0.90153 0.00000 0.00000 0.00000 0.00000 -0.90153 D29 -2.99632 0.00000 0.00000 -0.00001 -0.00001 -2.99633 D30 -0.09756 0.00000 0.00000 0.00001 0.00001 -0.09755 D31 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D32 -2.78347 0.00000 0.00000 -0.00001 -0.00001 -2.78348 D33 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D34 1.75994 0.00000 0.00000 0.00000 0.00000 1.75995 D35 -1.55592 0.00000 0.00000 -0.00004 -0.00004 -1.55596 D36 1.34284 0.00000 0.00000 -0.00002 -0.00002 1.34282 D37 -2.75000 0.00000 0.00000 -0.00006 -0.00006 -2.75006 D38 1.53603 0.00000 0.00000 -0.00007 -0.00007 1.53596 D39 -0.56915 0.00000 0.00000 -0.00006 -0.00006 -0.56921 D40 0.83127 0.00000 0.00000 -0.00008 -0.00008 0.83119 D41 -1.16589 0.00000 0.00000 -0.00009 -0.00009 -1.16598 D42 3.01211 0.00000 0.00000 -0.00008 -0.00008 3.01203 D43 -0.95861 0.00000 0.00000 -0.00006 -0.00006 -0.95867 D44 -2.95577 0.00000 0.00000 -0.00007 -0.00007 -2.95584 D45 1.22223 0.00000 0.00000 -0.00006 -0.00006 1.22218 D46 -0.84640 0.00000 0.00000 -0.00003 -0.00003 -0.84644 D47 -2.84357 0.00000 0.00000 -0.00004 -0.00004 -2.84361 D48 1.33444 0.00000 0.00000 -0.00003 -0.00003 1.33441 D49 0.98657 0.00000 0.00000 -0.00003 -0.00003 0.98654 D50 3.02085 0.00000 0.00000 0.00001 0.00001 3.02086 D51 3.11381 0.00000 0.00000 -0.00003 -0.00003 3.11378 D52 -1.13510 0.00000 0.00000 0.00000 0.00000 -1.13509 D53 -1.13269 0.00000 0.00000 -0.00003 -0.00003 -1.13272 D54 0.90159 0.00000 0.00000 0.00000 0.00000 0.90160 D55 -0.77648 0.00000 0.00000 0.00003 0.00003 -0.77644 D56 0.79495 0.00000 0.00000 0.00006 0.00006 0.79501 D57 2.81466 0.00000 0.00000 0.00006 0.00006 2.81472 D58 -1.39661 0.00000 0.00000 0.00006 0.00006 -1.39656 D59 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00001 D60 -2.16016 0.00000 0.00000 0.00015 0.00015 -2.16001 D61 2.08901 0.00000 0.00000 0.00015 0.00015 2.08916 D62 2.15984 0.00000 0.00000 0.00016 0.00016 2.16000 D63 -0.00017 0.00000 0.00000 0.00017 0.00017 -0.00001 D64 -2.03418 0.00000 0.00000 0.00017 0.00017 -2.03402 D65 -2.08934 0.00000 0.00000 0.00016 0.00016 -2.08918 D66 2.03383 0.00000 0.00000 0.00017 0.00017 2.03400 D67 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D68 -0.08114 0.00000 0.00000 -0.00006 -0.00006 -0.08120 D69 1.78787 0.00000 0.00000 -0.00006 -0.00006 1.78782 D70 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D71 -1.76601 0.00000 0.00000 0.00018 0.00018 -1.76582 D72 2.00970 0.00000 0.00000 0.00011 0.00011 2.00981 D73 -2.00981 0.00000 0.00000 -0.00006 -0.00006 -2.00987 D74 2.50743 0.00000 0.00000 0.00009 0.00009 2.50752 D75 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D76 1.76576 0.00000 0.00000 -0.00002 -0.00002 1.76574 D77 -0.00019 0.00000 0.00000 0.00014 0.00014 -0.00005 D78 -2.50767 0.00000 0.00000 0.00007 0.00007 -2.50760 D79 -0.40140 0.00000 0.00000 0.00001 0.00001 -0.40138 D80 -1.90983 0.00000 0.00000 -0.00006 -0.00006 -1.90989 D81 1.60753 0.00000 0.00000 0.00005 0.00005 1.60758 D82 0.09909 0.00000 0.00000 -0.00002 -0.00002 0.09907 D83 -2.07884 0.00000 0.00000 0.00005 0.00005 -2.07879 D84 2.69591 0.00000 0.00000 -0.00003 -0.00003 2.69588 D85 -2.24059 0.00000 0.00000 0.00003 0.00003 -2.24056 D86 1.56269 0.00000 0.00000 0.00006 0.00006 1.56275 D87 1.90993 0.00000 0.00000 0.00001 0.00001 1.90994 D88 -0.09901 0.00000 0.00000 -0.00002 -0.00002 -0.09902 D89 -2.69571 0.00000 0.00000 -0.00012 -0.00012 -2.69583 D90 -1.65094 0.00000 0.00000 0.00004 0.00004 -1.65090 D91 0.43464 0.00000 0.00000 0.00005 0.00005 0.43469 D92 2.54973 0.00000 0.00000 0.00003 0.00003 2.54975 D93 -0.15860 0.00000 0.00000 0.00001 0.00001 -0.15859 D94 1.92698 0.00000 0.00000 0.00002 0.00002 1.92700 D95 -2.24112 0.00000 0.00000 0.00000 0.00000 -2.24112 D96 0.15857 0.00000 0.00000 0.00001 0.00001 0.15858 D97 -1.92703 0.00000 0.00000 0.00001 0.00001 -1.92701 D98 2.24109 0.00000 0.00000 0.00001 0.00001 2.24110 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.198608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3157 -DE/DX = 0.0 ! ! R11 R(3,18) 2.5279 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,18) 2.631 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R17 R(10,17) 2.5077 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R24 R(16,20) 1.3929 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4534 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.286 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7782 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2233 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.248 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9709 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.5338 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.6464 -DE/DX = 0.0 ! ! A9 A(12,2,16) 93.7288 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.2215 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.2507 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.968 -DE/DX = 0.0 ! ! A13 A(4,3,18) 90.6185 -DE/DX = 0.0 ! ! A14 A(7,3,9) 115.5329 -DE/DX = 0.0 ! ! A15 A(7,3,15) 99.6536 -DE/DX = 0.0 ! ! A16 A(9,3,15) 93.7249 -DE/DX = 0.0 ! ! A17 A(9,3,18) 118.1849 -DE/DX = 0.0 ! ! A18 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A19 A(1,4,8) 119.7789 -DE/DX = 0.0 ! ! A20 A(3,4,8) 120.286 -DE/DX = 0.0 ! ! A21 A(3,9,10) 109.4915 -DE/DX = 0.0 ! ! A22 A(3,9,11) 107.6864 -DE/DX = 0.0 ! ! A23 A(3,9,12) 112.7301 -DE/DX = 0.0 ! ! A24 A(10,9,11) 105.6682 -DE/DX = 0.0 ! ! A25 A(10,9,12) 111.6664 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.2788 -DE/DX = 0.0 ! ! A27 A(9,10,17) 111.557 -DE/DX = 0.0 ! ! A28 A(2,12,9) 112.7307 -DE/DX = 0.0 ! ! A29 A(2,12,13) 109.4929 -DE/DX = 0.0 ! ! A30 A(2,12,14) 107.6846 -DE/DX = 0.0 ! ! A31 A(9,12,13) 111.6652 -DE/DX = 0.0 ! ! A32 A(9,12,14) 109.2785 -DE/DX = 0.0 ! ! A33 A(13,12,14) 105.6694 -DE/DX = 0.0 ! ! A34 A(3,15,16) 106.8159 -DE/DX = 0.0 ! ! A35 A(3,15,17) 106.8895 -DE/DX = 0.0 ! ! A36 A(16,15,17) 108.9923 -DE/DX = 0.0 ! ! A37 A(16,15,18) 127.1101 -DE/DX = 0.0 ! ! A38 A(17,15,18) 114.2789 -DE/DX = 0.0 ! ! A39 A(2,16,15) 106.8163 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.4812 -DE/DX = 0.0 ! ! A41 A(2,16,20) 106.8892 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1078 -DE/DX = 0.0 ! ! A43 A(15,16,20) 108.9926 -DE/DX = 0.0 ! ! A44 A(19,16,20) 114.2766 -DE/DX = 0.0 ! ! A45 A(10,17,15) 86.3901 -DE/DX = 0.0 ! ! A46 A(10,17,21) 87.6369 -DE/DX = 0.0 ! ! A47 A(15,17,21) 106.881 -DE/DX = 0.0 ! ! A48 A(7,18,15) 83.0226 -DE/DX = 0.0 ! ! A49 A(16,20,21) 106.8815 -DE/DX = 0.0 ! ! A50 A(17,21,20) 107.39 -DE/DX = 0.0 ! ! A51 A(17,21,22) 109.8876 -DE/DX = 0.0 ! ! A52 A(17,21,23) 109.7871 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8862 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0611 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.6723 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -34.436 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 65.2513 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.5898 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 159.4814 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -100.8313 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.1593 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.1548 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 32.6236 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 157.5766 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -87.9933 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -172.567 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -47.614 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 66.8161 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) -70.0206 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) 54.9324 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) 169.3625 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -56.521 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 71.9762 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -173.077 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) -178.4037 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -49.9065 -DE/DX = 0.0 ! ! D25 D(6,2,16,20) 65.0403 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) 64.9019 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) -166.6008 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) -51.654 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.6764 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.5899 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 34.4325 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -159.481 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.2492 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 100.8373 -DE/DX = 0.0 ! ! D35 D(18,3,4,1) -89.1475 -DE/DX = 0.0 ! ! D36 D(18,3,4,8) 76.939 -DE/DX = 0.0 ! ! D37 D(4,3,9,10) -157.5632 -DE/DX = 0.0 ! ! D38 D(4,3,9,11) 88.0078 -DE/DX = 0.0 ! ! D39 D(4,3,9,12) -32.6102 -DE/DX = 0.0 ! ! D40 D(7,3,9,10) 47.6282 -DE/DX = 0.0 ! ! D41 D(7,3,9,11) -66.8008 -DE/DX = 0.0 ! ! D42 D(7,3,9,12) 172.5812 -DE/DX = 0.0 ! ! D43 D(15,3,9,10) -54.9242 -DE/DX = 0.0 ! ! D44 D(15,3,9,11) -169.3532 -DE/DX = 0.0 ! ! D45 D(15,3,9,12) 70.0288 -DE/DX = 0.0 ! ! D46 D(18,3,9,10) -48.4954 -DE/DX = 0.0 ! ! D47 D(18,3,9,11) -162.9243 -DE/DX = 0.0 ! ! D48 D(18,3,9,12) 76.4577 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) 56.5262 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 173.0818 -DE/DX = 0.0 ! ! D51 D(7,3,15,16) 178.4082 -DE/DX = 0.0 ! ! D52 D(7,3,15,17) -65.0362 -DE/DX = 0.0 ! ! D53 D(9,3,15,16) -64.8982 -DE/DX = 0.0 ! ! D54 D(9,3,15,17) 51.6574 -DE/DX = 0.0 ! ! D55 D(15,7,18,3) -44.4888 -DE/DX = 0.0 ! ! D56 D(3,9,10,17) 45.5471 -DE/DX = 0.0 ! ! D57 D(11,9,10,17) 161.2683 -DE/DX = 0.0 ! ! D58 D(12,9,10,17) -80.0199 -DE/DX = 0.0 ! ! D59 D(3,9,12,2) -0.0085 -DE/DX = 0.0 ! ! D60 D(3,9,12,13) -123.7683 -DE/DX = 0.0 ! ! D61 D(3,9,12,14) 119.6915 -DE/DX = 0.0 ! ! D62 D(10,9,12,2) 123.7498 -DE/DX = 0.0 ! ! D63 D(10,9,12,13) -0.0099 -DE/DX = 0.0 ! ! D64 D(10,9,12,14) -116.5502 -DE/DX = 0.0 ! ! D65 D(11,9,12,2) -119.7105 -DE/DX = 0.0 ! ! D66 D(11,9,12,13) 116.5297 -DE/DX = 0.0 ! ! D67 D(11,9,12,14) -0.0105 -DE/DX = 0.0 ! ! D68 D(9,10,17,15) -4.6488 -DE/DX = 0.0 ! ! D69 D(9,10,17,21) 102.4376 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) -0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.1847 -DE/DX = 0.0 ! ! D72 D(3,15,16,20) 115.1473 -DE/DX = 0.0 ! ! D73 D(17,15,16,2) -115.1535 -DE/DX = 0.0 ! ! D74 D(17,15,16,19) 143.6649 -DE/DX = 0.0 ! ! D75 D(17,15,16,20) -0.003 -DE/DX = 0.0 ! ! D76 D(18,15,16,2) 101.1708 -DE/DX = 0.0 ! ! D77 D(18,15,16,19) -0.0108 -DE/DX = 0.0 ! ! D78 D(18,15,16,20) -143.6788 -DE/DX = 0.0 ! ! D79 D(3,15,17,10) -22.9984 -DE/DX = 0.0 ! ! D80 D(3,15,17,21) -109.4254 -DE/DX = 0.0 ! ! D81 D(16,15,17,10) 92.1045 -DE/DX = 0.0 ! ! D82 D(16,15,17,21) 5.6775 -DE/DX = 0.0 ! ! D83 D(18,15,17,10) -119.1087 -DE/DX = 0.0 ! ! D84 D(18,15,17,21) 154.4643 -DE/DX = 0.0 ! ! D85 D(16,15,18,7) -128.3766 -DE/DX = 0.0 ! ! D86 D(17,15,18,7) 89.5356 -DE/DX = 0.0 ! ! D87 D(2,16,20,21) 109.4307 -DE/DX = 0.0 ! ! D88 D(15,16,20,21) -5.6726 -DE/DX = 0.0 ! ! D89 D(19,16,20,21) -154.4526 -DE/DX = 0.0 ! ! D90 D(10,17,21,20) -94.5918 -DE/DX = 0.0 ! ! D91 D(10,17,21,22) 24.9031 -DE/DX = 0.0 ! ! D92 D(10,17,21,23) 146.0887 -DE/DX = 0.0 ! ! D93 D(15,17,21,20) -9.0872 -DE/DX = 0.0 ! ! D94 D(15,17,21,22) 110.4078 -DE/DX = 0.0 ! ! D95 D(15,17,21,23) -128.4066 -DE/DX = 0.0 ! ! D96 D(16,20,21,17) 9.0854 -DE/DX = 0.0 ! ! D97 D(16,20,21,22) -110.4105 -DE/DX = 0.0 ! ! D98 D(16,20,21,23) 128.4048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112292 0.742455 -0.651807 2 6 0 -1.169773 1.371430 0.147395 3 6 0 -1.197033 -1.356406 0.070460 4 6 0 -2.126357 -0.664687 -0.691491 5 1 0 -2.666168 1.309755 -1.397319 6 1 0 -1.055880 2.452705 0.084602 7 1 0 -1.104798 -2.434495 -0.053210 8 1 0 -2.691084 -1.177909 -1.467430 9 6 0 -0.755294 -0.813025 1.414032 10 1 0 0.221382 -1.234760 1.675705 11 1 0 -1.454541 -1.190490 2.173064 12 6 0 -0.739842 0.744462 1.457996 13 1 0 0.244814 1.131296 1.742665 14 1 0 -1.432036 1.092301 2.237374 15 6 0 0.734521 -0.674958 -1.009843 16 6 0 0.748393 0.713646 -0.970607 17 8 0 1.807194 -1.160220 -0.265472 18 1 0 0.454713 -1.298901 -1.842254 19 1 0 0.481711 1.389022 -1.766381 20 8 0 1.830064 1.134596 -0.200583 21 6 0 2.421982 -0.035483 0.355832 22 1 0 2.245280 -0.064359 1.439813 23 1 0 3.500451 -0.040408 0.149766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386605 0.000000 3 C 2.400955 2.729056 0.000000 4 C 1.407772 2.400949 1.386611 0.000000 5 H 1.088300 2.151543 3.379519 2.165181 0.000000 6 H 2.140855 1.089069 3.811751 3.386204 2.468896 7 H 3.386203 3.811762 1.089072 2.140843 4.273630 8 H 2.165188 3.379523 2.151548 1.088299 2.488777 9 C 2.920385 2.558907 1.515117 2.516952 4.007658 10 H 3.843530 3.326150 2.145579 3.382378 4.925036 11 H 3.485514 3.278393 2.124801 2.988893 4.524035 12 C 2.516920 1.515126 2.558891 2.920345 3.490431 13 H 3.382401 2.145602 3.326237 3.843582 4.285459 14 H 2.988730 2.124785 3.278247 3.485304 3.844654 15 C 3.200248 3.025432 2.315670 2.878555 3.956501 16 C 2.878538 2.315592 3.025494 3.200296 3.492371 17 O 4.373991 3.929637 3.029310 3.987464 5.233815 18 H 3.489099 3.705175 2.527854 2.896274 4.091815 19 H 2.896407 2.527893 3.705339 3.489287 3.170430 20 O 3.987423 3.029225 3.929614 4.373977 4.656066 21 C 4.709582 3.863102 3.863100 4.709583 5.547294 22 H 4.900435 3.923573 3.923523 4.900415 5.836080 23 H 5.723485 4.878964 4.878985 5.723496 6.499508 6 7 8 9 10 6 H 0.000000 7 H 4.889387 0.000000 8 H 4.273646 2.468872 0.000000 9 C 3.538747 2.214524 3.490451 0.000000 10 H 4.214310 2.487421 4.285439 1.095550 0.000000 11 H 4.218231 2.574134 3.844788 1.098888 1.748726 12 C 2.214540 3.538743 4.007614 1.558183 2.211033 13 H 2.487388 4.214437 4.925103 2.211018 2.367120 14 H 2.574223 4.218074 4.523785 2.183149 2.909377 15 C 3.766380 2.719230 3.492437 2.848470 2.790853 16 C 2.719043 3.766527 3.956617 3.205979 3.328212 17 O 4.623091 3.185676 4.656127 3.083444 2.507694 18 H 4.479867 2.631031 3.170358 3.507647 3.526272 19 H 2.630921 4.480094 4.092082 4.061307 4.335892 20 O 3.185501 4.623153 5.233867 3.617220 3.423765 21 C 4.284877 4.284944 5.547329 3.437941 2.832485 22 H 4.366906 4.366885 5.836073 3.092671 2.349819 23 H 5.194229 5.194341 6.499565 4.506293 3.808840 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909251 1.095548 0.000000 14 H 2.283807 1.098888 1.748738 0.000000 15 C 3.897263 3.206045 3.328463 4.285043 0.000000 16 C 4.285010 2.848492 2.791033 3.897280 1.389227 17 O 4.072627 3.617396 3.424134 4.672334 1.392909 18 H 4.447446 4.061273 4.336076 5.091270 1.077267 19 H 5.091382 3.507742 3.526463 4.447530 2.212752 20 O 4.672136 3.083425 2.507836 4.072680 2.264862 21 C 4.434389 3.438054 2.832797 4.434586 2.263078 22 H 3.936306 3.092811 2.350144 3.936575 2.942115 23 H 5.474338 4.506393 3.809119 5.474539 3.065570 16 17 18 19 20 16 C 0.000000 17 O 2.264873 0.000000 18 H 2.212772 2.081988 0.000000 19 H 1.077269 3.241646 2.689128 0.000000 20 O 1.392892 2.295847 3.241694 2.081949 0.000000 21 C 2.263081 1.424435 3.209042 3.208995 1.424447 22 H 2.942123 2.073845 3.937282 3.937280 2.073836 23 H 3.065560 2.072082 3.850775 3.850673 2.072093 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097991 1.800070 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 -2.109583 0.703863 -0.726762 2 6 0 -1.194005 1.364520 0.078175 3 6 0 -1.194016 -1.364537 0.078251 4 6 0 -2.109593 -0.703909 -0.726721 5 1 0 -2.649130 1.244340 -1.502113 6 1 0 -1.088529 2.444675 -0.012425 7 1 0 -1.088628 -2.444712 -0.012266 8 1 0 -2.649198 -1.244436 -1.501995 9 6 0 -0.792378 -0.779075 1.416721 10 1 0 0.181031 -1.183484 1.715314 11 1 0 -1.507585 -1.141933 2.167965 12 6 0 -0.792485 0.779109 1.416712 13 1 0 0.180822 1.183635 1.715471 14 1 0 -1.507881 1.141873 2.167821 15 6 0 0.758563 -0.694592 -0.971004 16 6 0 0.758562 0.694635 -0.970969 17 8 0 1.815980 -1.147921 -0.185792 18 1 0 0.506260 -1.344539 -1.792232 19 1 0 0.506406 1.344589 -1.792240 20 8 0 1.815922 1.147927 -0.185690 21 6 0 2.403987 -0.000016 0.418840 22 1 0 2.199459 -0.000055 1.498304 23 1 0 3.487445 0.000015 0.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100015 1.0127295 0.9486852 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01018 0.08378 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19271 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54786 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79876 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00794 1.01438 1.02294 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09919 1.11413 1.14916 Alpha virt. eigenvalues -- 1.15188 1.18945 1.20406 1.25128 1.26439 Alpha virt. eigenvalues -- 1.36723 1.37047 1.39832 1.42700 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47572 1.49203 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66112 1.72045 1.72342 1.75841 Alpha virt. eigenvalues -- 1.77088 1.79420 1.85998 1.87778 1.88532 Alpha virt. eigenvalues -- 1.90843 1.93560 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98099 2.00052 2.01935 2.04164 2.08888 Alpha virt. eigenvalues -- 2.12022 2.14083 2.16015 2.23014 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27994 2.29191 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37114 2.40149 2.43433 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52221 2.54537 2.59888 2.62739 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69295 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76589 2.80387 2.86686 2.87996 2.94455 Alpha virt. eigenvalues -- 3.10574 3.13115 4.00618 4.10574 4.12766 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64962 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00006 0.00009 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00078 -0.00088 0.00019 0.00041 -0.00110 7 3PX 0.00032 -0.00034 0.00024 -0.00002 -0.00054 8 3PY -0.00027 0.00000 -0.00025 0.00017 0.00035 9 3PZ 0.00023 -0.00017 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00078 0.00085 -0.00079 0.00148 0.00369 22 3PX -0.00006 -0.00011 -0.00019 0.00090 0.00076 23 3PY 0.00037 -0.00032 0.00067 -0.00037 -0.00137 24 3PZ -0.00011 -0.00021 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 -0.00002 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00115 0.00002 -0.00079 0.00148 -0.00369 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00049 -0.00005 -0.00067 0.00037 -0.00137 39 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 0.00000 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00117 -0.00004 0.00019 0.00041 0.00110 52 3PX -0.00046 0.00000 0.00024 -0.00002 0.00054 53 3PY -0.00018 0.00020 0.00025 -0.00017 0.00035 54 3PZ -0.00028 0.00005 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 58 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00010 -0.00003 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 64 2S -0.00008 0.00006 -0.00025 -0.00007 0.00001 65 7 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 66 2S 0.00010 -0.00002 -0.00025 -0.00007 -0.00001 67 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 68 2S -0.00009 0.00005 0.00012 -0.00020 0.00028 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 70 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 71 2PX 0.00003 -0.00001 -0.00006 -0.00013 0.00015 72 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 73 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 74 3S -0.00021 0.00045 0.00051 -0.00023 -0.00028 75 3PX 0.00008 0.00009 0.00002 0.00054 -0.00141 76 3PY -0.00020 0.00000 -0.00001 0.00019 -0.00084 77 3PZ 0.00045 -0.00010 -0.00041 -0.00027 0.00056 78 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ -0.00003 0.00000 0.00003 0.00001 -0.00003 83 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 84 10 H 1S 0.00010 0.00000 -0.00007 -0.00004 0.00018 85 2S -0.00041 -0.00017 0.00010 -0.00027 0.00023 86 11 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 87 2S -0.00012 0.00002 0.00012 0.00049 -0.00082 88 12 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 89 2S -0.00004 -0.00004 -0.00005 -0.00012 -0.00029 90 2PX -0.00003 0.00001 -0.00006 -0.00013 -0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 92 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00027 93 3S 0.00047 0.00016 0.00051 -0.00023 0.00029 94 3PX 0.00001 0.00012 0.00002 0.00054 0.00141 95 3PY -0.00014 0.00015 0.00001 -0.00019 -0.00084 96 3PZ -0.00038 0.00026 -0.00041 -0.00027 -0.00056 97 4XX -0.00003 0.00001 -0.00003 -0.00006 -0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 101 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 103 13 H 1S -0.00007 0.00007 -0.00007 -0.00004 -0.00018 104 2S 0.00016 -0.00042 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00010 -0.00008 0.00012 0.00049 0.00082 107 15 C 1S 0.00001 0.00000 -0.00012 0.70205 -0.70235 108 2S 0.00026 0.00017 -0.00038 0.03460 -0.03560 109 2PX 0.00026 0.00006 0.00006 0.00041 -0.00036 110 2PY -0.00013 -0.00007 -0.00014 -0.00024 -0.00010 111 2PZ 0.00020 0.00005 0.00002 0.00060 -0.00067 112 3S -0.00218 -0.00057 0.00089 -0.00716 0.01899 113 3PX -0.00111 -0.00002 0.00066 0.00005 0.00024 114 3PY 0.00057 0.00029 0.00057 0.00047 0.00480 115 3PZ -0.00096 0.00008 0.00080 -0.00080 0.00264 116 4XX 0.00012 0.00001 0.00007 -0.00639 0.00611 117 4YY 0.00013 -0.00006 -0.00003 -0.00645 0.00589 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00635 0.00604 119 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00002 120 4XZ 0.00007 0.00001 0.00018 0.00019 -0.00019 121 4YZ -0.00005 -0.00005 0.00000 0.00007 -0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70201 0.70239 123 2S -0.00006 0.00031 -0.00038 0.03460 0.03561 124 2PX -0.00014 0.00023 0.00006 0.00041 0.00036 125 2PY -0.00004 0.00015 0.00014 0.00024 -0.00010 126 2PZ -0.00010 0.00018 0.00002 0.00060 0.00067 127 3S 0.00108 -0.00198 0.00089 -0.00716 -0.01899 128 3PX 0.00075 -0.00082 0.00066 0.00005 -0.00024 129 3PY 0.00019 -0.00062 -0.00057 -0.00047 0.00480 130 3PZ 0.00072 -0.00065 0.00080 -0.00080 -0.00264 131 4XX -0.00008 0.00010 0.00007 -0.00639 -0.00611 132 4YY -0.00014 0.00005 -0.00003 -0.00645 -0.00589 133 4ZZ -0.00005 0.00004 -0.00003 -0.00635 -0.00604 134 4XY -0.00001 0.00008 -0.00004 0.00009 -0.00002 135 4XZ -0.00004 0.00006 0.00018 0.00019 0.00019 136 4YZ 0.00000 0.00007 0.00000 -0.00007 -0.00001 137 17 O 1S 0.92238 0.36699 -0.00007 -0.00003 0.00014 138 2S 0.02389 0.00957 0.00001 0.00009 0.00035 139 2PX -0.00024 -0.00010 -0.00009 0.00008 -0.00006 140 2PY 0.00083 0.00031 0.00000 0.00004 0.00003 141 2PZ -0.00010 -0.00002 -0.00006 0.00006 -0.00002 142 3S 0.01233 0.00470 0.00114 0.00000 -0.00351 143 3PX -0.00037 -0.00003 0.00053 -0.00028 0.00045 144 3PY 0.00032 0.00023 -0.00039 -0.00072 -0.00031 145 3PZ -0.00014 -0.00005 0.00039 -0.00014 -0.00008 146 4XX -0.00765 -0.00302 -0.00010 -0.00015 0.00038 147 4YY -0.00770 -0.00311 -0.00050 -0.00004 0.00038 148 4ZZ -0.00765 -0.00302 -0.00002 -0.00008 0.00034 149 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 150 4XZ -0.00003 -0.00003 -0.00020 -0.00032 0.00037 151 4YZ -0.00002 -0.00001 -0.00020 0.00004 -0.00013 152 18 H 1S 0.00008 0.00009 0.00006 -0.00026 0.00012 153 2S -0.00001 0.00012 0.00039 0.00139 -0.00070 154 19 H 1S 0.00001 0.00012 0.00006 -0.00026 -0.00012 155 2S 0.00009 0.00008 0.00039 0.00139 0.00070 156 20 O 1S -0.36698 0.92238 -0.00007 -0.00003 -0.00014 157 2S -0.00945 0.02393 0.00001 0.00009 -0.00035 158 2PX 0.00010 -0.00024 -0.00009 0.00008 0.00006 159 2PY 0.00035 -0.00081 0.00000 -0.00004 0.00003 160 2PZ 0.00005 -0.00008 -0.00006 0.00006 0.00002 161 3S -0.00506 0.01219 0.00114 0.00000 0.00351 162 3PX 0.00023 -0.00029 0.00053 -0.00028 -0.00045 163 3PY 0.00005 -0.00039 0.00039 0.00072 -0.00031 164 3PZ 0.00006 -0.00014 0.00039 -0.00014 0.00008 165 4XX 0.00306 -0.00763 -0.00010 -0.00015 -0.00038 166 4YY 0.00303 -0.00773 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00306 -0.00764 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ 0.00000 -0.00005 -0.00020 -0.00032 -0.00037 170 4YZ -0.00001 0.00002 0.00020 -0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 173 2PX -0.00006 -0.00015 -0.00077 -0.00008 0.00000 174 2PY -0.00039 0.00017 0.00000 0.00000 -0.00008 175 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00113 -0.00262 -0.01350 0.00274 0.00000 177 3PX 0.00017 0.00039 0.00060 -0.00136 0.00000 178 3PY 0.00104 -0.00045 0.00000 0.00000 -0.00025 179 3PZ 0.00023 0.00053 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00005 0.00000 0.00000 -0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00007 0.00000 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-0.000011 18 H 0.002107 0.001041 -0.018624 -0.004214 0.000020 -0.000034 19 H -0.004215 -0.018626 0.001041 0.002106 0.000298 -0.000380 20 O 0.000580 -0.010797 -0.000389 0.000474 -0.000014 0.000524 21 C -0.000127 0.000261 0.000260 -0.000127 0.000000 -0.000038 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000009 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.007379 -0.051749 -0.031231 0.001074 0.001687 -0.023519 2 C 0.000137 0.006076 -0.033022 0.001388 0.002385 0.374475 3 C 0.361913 -0.052125 0.374480 -0.033818 -0.039431 -0.033025 4 C -0.042415 0.367130 -0.023521 0.003493 -0.005863 -0.031230 5 H -0.000145 -0.007408 -0.000156 0.000017 -0.000001 0.005698 6 H -0.000004 -0.000145 0.005215 -0.000156 -0.000112 -0.051198 7 H 0.613632 -0.007994 -0.051199 -0.000665 -0.000657 0.005215 8 H -0.007994 0.624212 0.005698 -0.000199 -0.000050 -0.000156 9 C -0.051199 0.005698 5.060593 0.352743 0.375820 0.333671 10 H -0.000665 -0.000199 0.352743 0.605961 -0.042571 -0.027675 11 H -0.000657 -0.000050 0.375820 -0.042571 0.602091 -0.034062 12 C 0.005215 -0.000156 0.333671 -0.027675 -0.034062 5.060586 13 H -0.000156 0.000017 -0.027675 -0.012413 0.004405 0.352749 14 H -0.000112 -0.000001 -0.034061 0.004405 -0.012446 0.375820 15 C -0.008902 0.000631 -0.004118 -0.010505 0.002064 -0.014419 16 C 0.001099 -0.000074 -0.014416 0.000554 0.000341 -0.004123 17 O 0.000524 -0.000014 -0.004493 0.013074 0.000029 0.000320 18 H -0.000380 0.000298 0.000461 0.000522 -0.000059 0.000286 19 H -0.000034 0.000020 0.000286 -0.000050 0.000003 0.000461 20 O -0.000011 0.000001 0.000320 0.000123 -0.000028 -0.004489 21 C -0.000038 0.000000 -0.000450 -0.000292 -0.000014 -0.000450 22 H 0.000009 0.000000 0.000521 -0.001803 0.000088 0.000521 23 H 0.000000 0.000000 0.000066 0.000259 -0.000002 0.000066 13 14 15 16 17 18 1 C 0.003493 -0.005866 -0.022839 -0.016896 0.000474 0.002107 2 C -0.033812 -0.039435 -0.006322 0.109667 -0.000388 0.001041 3 C 0.001390 0.002383 0.109657 -0.006325 -0.010795 -0.018624 4 C 0.001073 0.001688 -0.016890 -0.022833 0.000580 -0.004214 5 H -0.000199 -0.000050 -0.000074 0.000631 0.000001 0.000020 6 H -0.000667 -0.000655 0.001100 -0.008905 -0.000011 -0.000034 7 H -0.000156 -0.000112 -0.008902 0.001099 0.000524 -0.000380 8 H 0.000017 -0.000001 0.000631 -0.000074 -0.000014 0.000298 9 C -0.027675 -0.034061 -0.004118 -0.014416 -0.004493 0.000461 10 H -0.012413 0.004405 -0.010505 0.000554 0.013074 0.000522 11 H 0.004405 -0.012446 0.002064 0.000341 0.000029 -0.000059 12 C 0.352749 0.375820 -0.014419 -0.004123 0.000320 0.000286 13 H 0.605945 -0.042567 0.000554 -0.010498 0.000123 -0.000050 14 H -0.042567 0.602089 0.000341 0.002064 -0.000028 0.000003 15 C 0.000554 0.000341 4.923709 0.490215 0.230658 0.381030 16 C -0.010498 0.002064 0.490215 4.923702 -0.039180 -0.042179 17 O 0.000123 -0.000028 0.230658 -0.039180 8.190553 -0.036729 18 H -0.000050 0.000003 0.381030 -0.042179 -0.036729 0.540694 19 H 0.000522 -0.000059 -0.042180 0.381033 0.002500 -0.000192 20 O 0.013069 0.000029 -0.039182 0.230658 -0.042487 0.002501 21 C -0.000291 -0.000014 -0.058173 -0.058179 0.255656 0.005649 22 H -0.001801 0.000088 0.004887 0.004888 -0.050954 -0.000394 23 H 0.000259 -0.000002 0.003983 0.003982 -0.035463 0.000081 19 20 21 22 23 1 C -0.004215 0.000580 -0.000127 -0.000062 0.000006 2 C -0.018626 -0.010797 0.000261 0.000715 -0.000074 3 C 0.001041 -0.000389 0.000260 0.000715 -0.000074 4 C 0.002106 0.000474 -0.000127 -0.000062 0.000006 5 H 0.000298 -0.000014 0.000000 0.000000 0.000000 6 H -0.000380 0.000524 -0.000038 0.000009 0.000000 7 H -0.000034 -0.000011 -0.000038 0.000009 0.000000 8 H 0.000020 0.000001 0.000000 0.000000 0.000000 9 C 0.000286 0.000320 -0.000450 0.000521 0.000066 10 H -0.000050 0.000123 -0.000292 -0.001803 0.000259 11 H 0.000003 -0.000028 -0.000014 0.000088 -0.000002 12 C 0.000461 -0.004489 -0.000450 0.000521 0.000066 13 H 0.000522 0.013069 -0.000291 -0.001801 0.000259 14 H -0.000059 0.000029 -0.000014 0.000088 -0.000002 15 C -0.042180 -0.039182 -0.058173 0.004887 0.003983 16 C 0.381033 0.230658 -0.058179 0.004888 0.003982 17 O 0.002500 -0.042487 0.255656 -0.050954 -0.035463 18 H -0.000192 0.002501 0.005649 -0.000394 0.000081 19 H 0.540704 -0.036733 0.005649 -0.000394 0.000081 20 O -0.036733 8.190569 0.255651 -0.050956 -0.035461 21 C 0.005649 0.255651 4.669087 0.360612 0.366233 22 H -0.000394 -0.050956 0.360612 0.665573 -0.072748 23 H 0.000081 -0.035461 0.366233 -0.072748 0.618256 Mulliken charges: 1 1 C -0.110659 2 C -0.149462 3 C -0.149459 4 C -0.110663 5 H 0.115827 6 H 0.122811 7 H 0.122805 8 H 0.115830 9 C -0.285531 10 H 0.146534 11 H 0.146381 12 C -0.285520 13 H 0.146531 14 H 0.146384 15 C 0.074774 16 C 0.074771 17 O -0.473950 18 H 0.168163 19 H 0.168159 20 O -0.473952 21 C 0.199134 22 H 0.140546 23 H 0.150547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C -0.026651 3 C -0.026654 4 C 0.005167 9 C 0.007384 12 C 0.007395 15 C 0.242937 16 C 0.242929 17 O -0.473950 20 O -0.473952 21 C 0.490227 Electronic spatial extent (au): = 1462.8868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= 0.0000 Z= -0.2501 Tot= 0.3835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0632 YY= -66.2576 ZZ= -61.0971 XY= 0.0003 XZ= 2.5925 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5906 YY= -1.7850 ZZ= 3.3756 XY= 0.0003 XZ= 2.5925 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3311 YYY= 0.0001 ZZZ= -4.5918 XYY= -4.5855 XXY= -0.0003 XXZ= 2.3268 XZZ= 4.2926 YZZ= 0.0001 YYZ= -4.6295 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3410 YYYY= -454.0220 ZZZZ= -400.8311 XXXY= 0.0025 XXXZ= 25.2474 YYYX= 0.0018 YYYZ= -0.0008 ZZZX= -1.4233 ZZZY= -0.0004 XXYY= -270.3065 XXZZ= -230.4593 YYZZ= -137.0204 XXYZ= 0.0000 YYXZ= 2.4748 ZZXY= 0.0009 N-N= 6.505299662829D+02 E-N=-2.466028321285D+03 KE= 4.958565968760D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026222 2 O -19.176829 29.026282 3 O -10.292294 15.888379 4 O -10.238597 15.880970 5 O -10.238015 15.892084 6 O -10.186439 15.890002 7 O -10.186417 15.884512 8 O -10.180375 15.882765 9 O -10.180199 15.889177 10 O -10.169367 15.876088 11 O -10.168865 15.885790 12 O -1.107165 2.296505 13 O -1.013191 2.785727 14 O -0.829084 1.400519 15 O -0.765906 1.721662 16 O -0.733695 1.473758 17 O -0.728679 1.513929 18 O -0.643757 1.895228 19 O -0.614525 1.756462 20 O -0.603989 1.457271 21 O -0.584676 1.408514 22 O -0.532372 1.336061 23 O -0.511539 1.178831 24 O -0.494177 0.996062 25 O -0.470198 1.352470 26 O -0.446707 1.573943 27 O -0.443556 1.142926 28 O -0.441036 1.573863 29 O -0.405578 1.357441 30 O -0.397906 1.212951 31 O -0.389636 1.718951 32 O -0.384148 1.292355 33 O -0.373290 1.575504 34 O -0.355254 2.366012 35 O -0.348821 1.413763 36 O -0.328583 1.797178 37 O -0.319428 1.470087 38 O -0.317081 1.391321 39 O -0.286258 1.368471 40 O -0.198008 1.279536 41 O -0.185596 1.798730 42 V -0.006987 1.479528 43 V 0.010184 1.673727 44 V 0.083783 0.940087 45 V 0.112327 0.984505 46 V 0.119128 1.770132 47 V 0.122457 1.842893 48 V 0.123153 0.999904 49 V 0.135170 1.073414 50 V 0.144242 1.535578 51 V 0.145257 1.041161 52 V 0.163944 1.653314 53 V 0.171439 1.388373 54 V 0.177642 1.367857 55 V 0.192708 1.270978 56 V 0.197770 2.353567 57 V 0.202997 1.219625 58 V 0.228893 1.314148 59 V 0.236111 1.143567 60 V 0.242719 1.412709 61 V 0.249112 1.439854 62 V 0.304385 1.683470 63 V 0.313618 1.479582 64 V 0.326617 1.752401 65 V 0.370127 2.525497 66 V 0.432146 1.929573 67 V 0.473983 1.814290 68 V 0.477954 1.842641 69 V 0.491408 1.616070 70 V 0.508302 2.036198 71 V 0.523160 2.095718 72 V 0.546530 2.522471 73 V 0.547864 1.755737 74 V 0.548668 2.108042 75 V 0.568907 2.371664 76 V 0.579341 2.171918 77 V 0.607432 2.323749 78 V 0.613349 1.951002 79 V 0.618216 1.942401 80 V 0.636299 2.358952 81 V 0.663085 2.521673 82 V 0.678627 2.532048 83 V 0.712832 2.399539 84 V 0.722932 2.418508 85 V 0.740940 2.512551 86 V 0.751902 2.579555 87 V 0.775360 2.174795 88 V 0.795739 2.393523 89 V 0.798760 2.614808 90 V 0.810716 2.532913 91 V 0.828466 2.500844 92 V 0.842102 2.285878 93 V 0.854431 2.766095 94 V 0.864511 2.706343 95 V 0.880602 2.597015 96 V 0.884444 2.489254 97 V 0.885195 2.711153 98 V 0.887086 2.868146 99 V 0.898057 2.577271 100 V 0.913864 2.700527 101 V 0.937166 2.656251 102 V 0.940305 2.589442 103 V 0.951234 2.714693 104 V 1.007938 2.256290 105 V 1.014385 2.336531 106 V 1.022936 2.836117 107 V 1.027244 2.464706 108 V 1.092082 3.076150 109 V 1.099193 2.654500 110 V 1.114130 2.823441 111 V 1.149162 2.615968 112 V 1.151883 2.999759 113 V 1.189454 2.470843 114 V 1.204061 2.548164 115 V 1.251278 2.394761 116 V 1.264386 2.522653 117 V 1.367229 2.620148 118 V 1.370468 2.851754 119 V 1.398322 2.557449 120 V 1.427004 2.655159 121 V 1.432158 2.569749 122 V 1.438596 2.643801 123 V 1.475722 2.604500 124 V 1.492028 2.727349 125 V 1.526436 2.731806 126 V 1.585302 2.729123 127 V 1.639988 2.848101 128 V 1.661118 2.867912 129 V 1.720446 2.847050 130 V 1.723419 2.956731 131 V 1.758406 2.889920 132 V 1.770884 3.084066 133 V 1.794197 3.089678 134 V 1.859985 3.080287 135 V 1.877778 3.222997 136 V 1.885323 3.369034 137 V 1.908430 3.244011 138 V 1.935603 3.247691 139 V 1.958236 3.419328 140 V 1.976520 3.549604 141 V 1.978372 3.699748 142 V 1.980992 3.551324 143 V 2.000523 3.502289 144 V 2.019349 3.666685 145 V 2.041640 3.521199 146 V 2.088883 3.490875 147 V 2.120221 3.689752 148 V 2.140827 3.518013 149 V 2.160154 3.640421 150 V 2.230140 3.506041 151 V 2.254878 3.549689 152 V 2.262025 3.557658 153 V 2.279935 3.600168 154 V 2.291913 3.680647 155 V 2.309597 3.817034 156 V 2.318552 3.601950 157 V 2.371139 3.779098 158 V 2.401486 3.844901 159 V 2.434334 3.875015 160 V 2.448077 3.771386 161 V 2.451442 3.854214 162 V 2.484085 3.927502 163 V 2.522209 3.909179 164 V 2.545367 4.007365 165 V 2.598882 4.362504 166 V 2.627392 4.427805 167 V 2.645166 4.262148 168 V 2.675683 4.223258 169 V 2.692947 4.304418 170 V 2.694418 4.369079 171 V 2.736154 4.291589 172 V 2.765886 4.302966 173 V 2.803873 4.577692 174 V 2.866859 4.485866 175 V 2.879961 4.651931 176 V 2.944551 4.768084 177 V 3.105742 4.916551 178 V 3.131147 4.838621 179 V 4.006183 10.862344 180 V 4.105742 10.794529 181 V 4.127658 10.147712 182 V 4.252025 10.394526 183 V 4.268092 10.250363 184 V 4.362059 10.479282 185 V 4.370176 10.258801 186 V 4.448586 10.340638 187 V 4.489353 10.367757 188 V 4.649619 10.705265 189 V 4.874496 11.552528 Total kinetic energy from orbitals= 4.958565968760D+02 1\1\GINC-CX1-1-10-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\18-Jan-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-2 .1122917631,0.7424551775,-0.6518066415\C,-1.1697731761,1.3714299717,0. 1473945196\C,-1.1970329946,-1.3564056595,0.0704603521\C,-2.1263572969, -0.6646867224,-0.6914913715\H,-2.6661676411,1.3097554638,-1.3973186573 \H,-1.0558798181,2.4527051036,0.0846019765\H,-1.1047981547,-2.43449482 43,-0.0532098933\H,-2.691084291,-1.1779088044,-1.4674299882\C,-0.75529 39703,-0.8130248401,1.4140319411\H,0.2213819118,-1.234760336,1.6757053 133\H,-1.4545409549,-1.1904896448,2.1730638966\C,-0.7398424919,0.74446 15128,1.457995905\H,0.2448141661,1.1312959105,1.7426649005\H,-1.432036 2359,1.0923006038,2.2373744801\C,0.7345206704,-0.6749575882,-1.0098433 14\C,0.7483927555,0.7136457472,-0.9706067708\O,1.8071939794,-1.1602203 966,-0.2654724889\H,0.4547129653,-1.2989006119,-1.842253631\H,0.481710 8109,1.389021549,-1.7663807888\O,1.8300639234,1.1345957799,-0.20058308 42\C,2.4219819071,-0.0354834368,0.3558315449\H,2.2452804653,-0.0643591 303,1.4398132184\H,3.5004512334,-0.0404078246,0.1497655814\\Version=ES 64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=8.444e-09\RMSF=3.872e-06\ Dipole=0.1118301,0.001742,-0.1012932\Quadrupole=-1.0810474,-1.3229627, 2.4040101,-0.0592163,2.0188516,-0.1257306\PG=C01 [X(C9H12O2)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 1 hours 8 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 18 17:27:27 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,-2.1122917631,0.7424551775,-0.6518066415 C,0,-1.1697731761,1.3714299717,0.1473945196 C,0,-1.1970329946,-1.3564056595,0.0704603521 C,0,-2.1263572969,-0.6646867224,-0.6914913715 H,0,-2.6661676411,1.3097554638,-1.3973186573 H,0,-1.0558798181,2.4527051036,0.0846019765 H,0,-1.1047981547,-2.4344948243,-0.0532098933 H,0,-2.691084291,-1.1779088044,-1.4674299882 C,0,-0.7552939703,-0.8130248401,1.4140319411 H,0,0.2213819118,-1.234760336,1.6757053133 H,0,-1.4545409549,-1.1904896448,2.1730638966 C,0,-0.7398424919,0.7444615128,1.457995905 H,0,0.2448141661,1.1312959105,1.7426649005 H,0,-1.4320362359,1.0923006038,2.2373744801 C,0,0.7345206704,-0.6749575882,-1.009843314 C,0,0.7483927555,0.7136457472,-0.9706067708 O,0,1.8071939794,-1.1602203966,-0.2654724889 H,0,0.4547129653,-1.2989006119,-1.842253631 H,0,0.4817108109,1.389021549,-1.7663807888 O,0,1.8300639234,1.1345957799,-0.2005830842 C,0,2.4219819071,-0.0354834368,0.3558315449 H,0,2.2452804653,-0.0643591303,1.4398132184 H,0,3.5004512334,-0.0404078246,0.1497655814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3156 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3157 calculate D2E/DX2 analytically ! ! R11 R(3,18) 2.5279 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.631 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R17 R(10,17) 2.5077 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4534 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.286 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7782 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.2233 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.248 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.9709 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.5338 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 99.6464 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 93.7288 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.2215 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.2507 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.968 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 90.6185 calculate D2E/DX2 analytically ! ! A14 A(7,3,9) 115.5329 calculate D2E/DX2 analytically ! ! A15 A(7,3,15) 99.6536 calculate D2E/DX2 analytically ! ! A16 A(9,3,15) 93.7249 calculate D2E/DX2 analytically ! ! A17 A(9,3,18) 118.1849 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 118.4535 calculate D2E/DX2 analytically ! ! A19 A(1,4,8) 119.7789 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 120.286 calculate D2E/DX2 analytically ! ! A21 A(3,9,10) 109.4915 calculate D2E/DX2 analytically ! ! A22 A(3,9,11) 107.6864 calculate D2E/DX2 analytically ! ! A23 A(3,9,12) 112.7301 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 105.6682 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 111.6664 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.2788 calculate D2E/DX2 analytically ! ! A27 A(9,10,17) 111.557 calculate D2E/DX2 analytically ! ! A28 A(2,12,9) 112.7307 calculate D2E/DX2 analytically ! ! A29 A(2,12,13) 109.4929 calculate D2E/DX2 analytically ! ! A30 A(2,12,14) 107.6846 calculate D2E/DX2 analytically ! ! A31 A(9,12,13) 111.6652 calculate D2E/DX2 analytically ! ! A32 A(9,12,14) 109.2785 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 105.6694 calculate D2E/DX2 analytically ! ! A34 A(3,15,16) 106.8159 calculate D2E/DX2 analytically ! ! A35 A(3,15,17) 106.8895 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 108.9923 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 127.1101 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 114.2789 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 106.8163 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 88.4812 calculate D2E/DX2 analytically ! ! A41 A(2,16,20) 106.8892 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1078 calculate D2E/DX2 analytically ! ! A43 A(15,16,20) 108.9926 calculate D2E/DX2 analytically ! ! A44 A(19,16,20) 114.2766 calculate D2E/DX2 analytically ! ! A45 A(10,17,15) 86.3901 calculate D2E/DX2 analytically ! ! A46 A(10,17,21) 87.6369 calculate D2E/DX2 analytically ! ! A47 A(15,17,21) 106.881 calculate D2E/DX2 analytically ! ! A48 A(7,18,15) 83.0226 calculate D2E/DX2 analytically ! ! A49 A(16,20,21) 106.8815 calculate D2E/DX2 analytically ! ! A50 A(17,21,20) 107.39 calculate D2E/DX2 analytically ! ! A51 A(17,21,22) 109.8876 calculate D2E/DX2 analytically ! ! A52 A(17,21,23) 109.7871 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 109.8862 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 109.7873 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 110.0611 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 171.6723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -34.436 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 65.2513 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 5.5898 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 159.4814 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -100.8313 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -166.1593 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1548 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0041 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) 32.6236 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 157.5766 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -87.9933 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) -172.567 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -47.614 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 66.8161 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) -70.0206 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) 54.9324 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) 169.3625 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -56.521 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 71.9762 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -173.077 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) -178.4037 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -49.9065 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,20) 65.0403 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) 64.9019 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) -166.6008 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) -51.654 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -171.6764 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -5.5899 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 34.4325 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) -159.481 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.2492 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) 100.8373 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,1) -89.1475 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,8) 76.939 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,10) -157.5632 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,11) 88.0078 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,12) -32.6102 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,10) 47.6282 calculate D2E/DX2 analytically ! ! D41 D(7,3,9,11) -66.8008 calculate D2E/DX2 analytically ! ! D42 D(7,3,9,12) 172.5812 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,10) -54.9242 calculate D2E/DX2 analytically ! ! D44 D(15,3,9,11) -169.3532 calculate D2E/DX2 analytically ! ! D45 D(15,3,9,12) 70.0288 calculate D2E/DX2 analytically ! ! D46 D(18,3,9,10) -48.4954 calculate D2E/DX2 analytically ! ! D47 D(18,3,9,11) -162.9243 calculate D2E/DX2 analytically ! ! D48 D(18,3,9,12) 76.4577 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) 56.5262 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 173.0818 calculate D2E/DX2 analytically ! ! D51 D(7,3,15,16) 178.4082 calculate D2E/DX2 analytically ! ! D52 D(7,3,15,17) -65.0362 calculate D2E/DX2 analytically ! ! D53 D(9,3,15,16) -64.8982 calculate D2E/DX2 analytically ! ! D54 D(9,3,15,17) 51.6574 calculate D2E/DX2 analytically ! ! D55 D(15,7,18,3) -44.4888 calculate D2E/DX2 analytically ! ! D56 D(3,9,10,17) 45.5471 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,17) 161.2683 calculate D2E/DX2 analytically ! ! D58 D(12,9,10,17) -80.0199 calculate D2E/DX2 analytically ! ! D59 D(3,9,12,2) -0.0085 calculate D2E/DX2 analytically ! ! D60 D(3,9,12,13) -123.7683 calculate D2E/DX2 analytically ! ! D61 D(3,9,12,14) 119.6915 calculate D2E/DX2 analytically ! ! D62 D(10,9,12,2) 123.7498 calculate D2E/DX2 analytically ! ! D63 D(10,9,12,13) -0.0099 calculate D2E/DX2 analytically ! ! D64 D(10,9,12,14) -116.5502 calculate D2E/DX2 analytically ! ! D65 D(11,9,12,2) -119.7105 calculate D2E/DX2 analytically ! ! D66 D(11,9,12,13) 116.5297 calculate D2E/DX2 analytically ! ! D67 D(11,9,12,14) -0.0105 calculate D2E/DX2 analytically ! ! D68 D(9,10,17,15) -4.6488 calculate D2E/DX2 analytically ! ! D69 D(9,10,17,21) 102.4376 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) -0.0031 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.1847 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,20) 115.1473 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,2) -115.1535 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,19) 143.6649 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,20) -0.003 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,2) 101.1708 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,19) -0.0108 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,20) -143.6788 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,10) -22.9984 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,21) -109.4254 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,10) 92.1045 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,21) 5.6775 calculate D2E/DX2 analytically ! ! D83 D(18,15,17,10) -119.1087 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,21) 154.4643 calculate D2E/DX2 analytically ! ! D85 D(16,15,18,7) -128.3766 calculate D2E/DX2 analytically ! ! D86 D(17,15,18,7) 89.5356 calculate D2E/DX2 analytically ! ! D87 D(2,16,20,21) 109.4307 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,21) -5.6726 calculate D2E/DX2 analytically ! ! D89 D(19,16,20,21) -154.4526 calculate D2E/DX2 analytically ! ! D90 D(10,17,21,20) -94.5918 calculate D2E/DX2 analytically ! ! D91 D(10,17,21,22) 24.9031 calculate D2E/DX2 analytically ! ! D92 D(10,17,21,23) 146.0887 calculate D2E/DX2 analytically ! ! D93 D(15,17,21,20) -9.0872 calculate D2E/DX2 analytically ! ! D94 D(15,17,21,22) 110.4078 calculate D2E/DX2 analytically ! ! D95 D(15,17,21,23) -128.4066 calculate D2E/DX2 analytically ! ! D96 D(16,20,21,17) 9.0854 calculate D2E/DX2 analytically ! ! D97 D(16,20,21,22) -110.4105 calculate D2E/DX2 analytically ! ! D98 D(16,20,21,23) 128.4048 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 -2.112292 0.742455 -0.651807 2 6 0 -1.169773 1.371430 0.147395 3 6 0 -1.197033 -1.356406 0.070460 4 6 0 -2.126357 -0.664687 -0.691491 5 1 0 -2.666168 1.309755 -1.397319 6 1 0 -1.055880 2.452705 0.084602 7 1 0 -1.104798 -2.434495 -0.053210 8 1 0 -2.691084 -1.177909 -1.467430 9 6 0 -0.755294 -0.813025 1.414032 10 1 0 0.221382 -1.234760 1.675705 11 1 0 -1.454541 -1.190490 2.173064 12 6 0 -0.739842 0.744462 1.457996 13 1 0 0.244814 1.131296 1.742665 14 1 0 -1.432036 1.092301 2.237374 15 6 0 0.734521 -0.674958 -1.009843 16 6 0 0.748393 0.713646 -0.970607 17 8 0 1.807194 -1.160220 -0.265472 18 1 0 0.454713 -1.298901 -1.842254 19 1 0 0.481711 1.389022 -1.766381 20 8 0 1.830064 1.134596 -0.200583 21 6 0 2.421982 -0.035483 0.355832 22 1 0 2.245280 -0.064359 1.439813 23 1 0 3.500451 -0.040408 0.149766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386605 0.000000 3 C 2.400955 2.729056 0.000000 4 C 1.407772 2.400949 1.386611 0.000000 5 H 1.088300 2.151543 3.379519 2.165181 0.000000 6 H 2.140855 1.089069 3.811751 3.386204 2.468896 7 H 3.386203 3.811762 1.089072 2.140843 4.273630 8 H 2.165188 3.379523 2.151548 1.088299 2.488777 9 C 2.920385 2.558907 1.515117 2.516952 4.007658 10 H 3.843530 3.326150 2.145579 3.382378 4.925036 11 H 3.485514 3.278393 2.124801 2.988893 4.524035 12 C 2.516920 1.515126 2.558891 2.920345 3.490431 13 H 3.382401 2.145602 3.326237 3.843582 4.285459 14 H 2.988730 2.124785 3.278247 3.485304 3.844654 15 C 3.200248 3.025432 2.315670 2.878555 3.956501 16 C 2.878538 2.315592 3.025494 3.200296 3.492371 17 O 4.373991 3.929637 3.029310 3.987464 5.233815 18 H 3.489099 3.705175 2.527854 2.896274 4.091815 19 H 2.896407 2.527893 3.705339 3.489287 3.170430 20 O 3.987423 3.029225 3.929614 4.373977 4.656066 21 C 4.709582 3.863102 3.863100 4.709583 5.547294 22 H 4.900435 3.923573 3.923523 4.900415 5.836080 23 H 5.723485 4.878964 4.878985 5.723496 6.499508 6 7 8 9 10 6 H 0.000000 7 H 4.889387 0.000000 8 H 4.273646 2.468872 0.000000 9 C 3.538747 2.214524 3.490451 0.000000 10 H 4.214310 2.487421 4.285439 1.095550 0.000000 11 H 4.218231 2.574134 3.844788 1.098888 1.748726 12 C 2.214540 3.538743 4.007614 1.558183 2.211033 13 H 2.487388 4.214437 4.925103 2.211018 2.367120 14 H 2.574223 4.218074 4.523785 2.183149 2.909377 15 C 3.766380 2.719230 3.492437 2.848470 2.790853 16 C 2.719043 3.766527 3.956617 3.205979 3.328212 17 O 4.623091 3.185676 4.656127 3.083444 2.507694 18 H 4.479867 2.631031 3.170358 3.507647 3.526272 19 H 2.630921 4.480094 4.092082 4.061307 4.335892 20 O 3.185501 4.623153 5.233867 3.617220 3.423765 21 C 4.284877 4.284944 5.547329 3.437941 2.832485 22 H 4.366906 4.366885 5.836073 3.092671 2.349819 23 H 5.194229 5.194341 6.499565 4.506293 3.808840 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909251 1.095548 0.000000 14 H 2.283807 1.098888 1.748738 0.000000 15 C 3.897263 3.206045 3.328463 4.285043 0.000000 16 C 4.285010 2.848492 2.791033 3.897280 1.389227 17 O 4.072627 3.617396 3.424134 4.672334 1.392909 18 H 4.447446 4.061273 4.336076 5.091270 1.077267 19 H 5.091382 3.507742 3.526463 4.447530 2.212752 20 O 4.672136 3.083425 2.507836 4.072680 2.264862 21 C 4.434389 3.438054 2.832797 4.434586 2.263078 22 H 3.936306 3.092811 2.350144 3.936575 2.942115 23 H 5.474338 4.506393 3.809119 5.474539 3.065570 16 17 18 19 20 16 C 0.000000 17 O 2.264873 0.000000 18 H 2.212772 2.081988 0.000000 19 H 1.077269 3.241646 2.689128 0.000000 20 O 1.392892 2.295847 3.241694 2.081949 0.000000 21 C 2.263081 1.424435 3.209042 3.208995 1.424447 22 H 2.942123 2.073845 3.937282 3.937280 2.073836 23 H 3.065560 2.072082 3.850775 3.850673 2.072093 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097991 1.800070 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 -2.109583 0.703863 -0.726762 2 6 0 -1.194005 1.364520 0.078175 3 6 0 -1.194016 -1.364537 0.078251 4 6 0 -2.109593 -0.703909 -0.726721 5 1 0 -2.649130 1.244340 -1.502113 6 1 0 -1.088529 2.444675 -0.012425 7 1 0 -1.088628 -2.444712 -0.012266 8 1 0 -2.649198 -1.244436 -1.501995 9 6 0 -0.792378 -0.779075 1.416721 10 1 0 0.181031 -1.183484 1.715314 11 1 0 -1.507585 -1.141933 2.167965 12 6 0 -0.792485 0.779109 1.416712 13 1 0 0.180822 1.183635 1.715471 14 1 0 -1.507881 1.141873 2.167821 15 6 0 0.758563 -0.694592 -0.971004 16 6 0 0.758562 0.694635 -0.970969 17 8 0 1.815980 -1.147921 -0.185792 18 1 0 0.506260 -1.344539 -1.792232 19 1 0 0.506406 1.344589 -1.792240 20 8 0 1.815922 1.147927 -0.185690 21 6 0 2.403987 -0.000016 0.418840 22 1 0 2.199459 -0.000055 1.498304 23 1 0 3.487445 0.000015 0.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100015 1.0127295 0.9486852 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986534462470 1.330107534339 -1.373380397747 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 -3.986534462470 1.330107534339 -1.373380397747 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 -3.986534462470 1.330107534339 -1.373380397747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986534462470 1.330107534339 -1.373380397747 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256342868302 2.578568255447 0.147728777714 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 -2.256342868302 2.578568255447 0.147728777714 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 -2.256342868302 2.578568255447 0.147728777714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256342868302 2.578568255447 0.147728777714 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256363681688 -2.578601064318 0.147873427245 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 -2.256363681688 -2.578601064318 0.147873427245 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 -2.256363681688 -2.578601064318 0.147873427245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256363681688 -2.578601064318 0.147873427245 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986552215404 -1.330195357273 -1.373303280610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986552215404 -1.330195357273 -1.373303280610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986552215404 -1.330195357273 -1.373303280610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986552215404 -1.330195357273 -1.373303280610 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006129758264 2.351462689831 -2.838581739602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006129758264 2.351462689831 -2.838581739602 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.057020891332 4.619767165875 -0.023480097776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.057020891332 4.619767165875 -0.023480097776 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.057209611956 -4.619835797679 -0.023180137631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.057209611956 -4.619835797679 -0.023180137631 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.006258663035 -2.351643857104 -2.838359695900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.006258663035 -2.351643857104 -2.838359695900 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497376682230 -1.472237515917 2.677214444362 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 C9 Shell 26 SP 3 bf 70 - 73 -1.497376682230 -1.472237515917 2.677214444362 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 C9 Shell 27 SP 1 bf 74 - 77 -1.497376682230 -1.472237515917 2.677214444362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497376682230 -1.472237515917 2.677214444362 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342098953011 -2.236461399956 3.241474001482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342098953011 -2.236461399956 3.241474001482 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848922770032 -2.157941454668 4.096859615023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848922770032 -2.157941454668 4.096859615023 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497579725787 1.472302252471 2.677197366329 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 C12 Shell 34 SP 3 bf 89 - 92 -1.497579725787 1.472302252471 2.677197366329 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 C12 Shell 35 SP 1 bf 93 - 96 -1.497579725787 1.472302252471 2.677197366329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497579725787 1.472302252471 2.677197366329 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.341704870499 2.236746188141 3.241770313225 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 0.341704870499 2.236746188141 3.241770313225 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.849483018435 2.157827947759 4.096588031499 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 -2.849483018435 2.157827947759 4.096588031499 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433475968944 -1.312588272642 -1.834930806638 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 1.433475968944 -1.312588272642 -1.834930806638 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 1.433475968944 -1.312588272642 -1.834930806638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433475968944 -1.312588272642 -1.834930806638 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433474445643 1.312669957429 -1.834866349367 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 1.433474445643 1.312669957429 -1.834866349367 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 1.433474445643 1.312669957429 -1.834866349367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433474445643 1.312669957429 -1.834866349367 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.431705053351 -2.169255829506 -0.351095646290 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 O17 Shell 50 SP 3 bf 138 - 141 3.431705053351 -2.169255829506 -0.351095646290 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 O17 Shell 51 SP 1 bf 142 - 145 3.431705053351 -2.169255829506 -0.351095646290 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.431705053351 -2.169255829506 -0.351095646290 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.956692504004 -2.540810334652 -3.386827647290 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 0.956692504004 -2.540810334652 -3.386827647290 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956968439971 2.540905716539 -3.386841979661 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 0.956968439971 2.540905716539 -3.386841979661 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431596027944 2.169266857603 -0.350903425074 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 O20 Shell 58 SP 3 bf 157 - 160 3.431596027944 2.169266857603 -0.350903425074 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 O20 Shell 59 SP 1 bf 161 - 164 3.431596027944 2.169266857603 -0.350903425074 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431596027944 2.169266857603 -0.350903425074 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542876141586 -0.000030919848 0.791493646247 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 C21 Shell 62 SP 3 bf 172 - 175 4.542876141586 -0.000030919848 0.791493646247 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 C21 Shell 63 SP 1 bf 176 - 179 4.542876141586 -0.000030919848 0.791493646247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542876141586 -0.000030919848 0.791493646247 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.156374538810 -0.000103548397 2.831384370741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.156374538810 -0.000103548397 2.831384370741 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590315234645 0.000029241406 0.455026571587 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590315234645 0.000029241406 0.455026571587 0.1612777588D+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 650.5299662829 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= 1.05D-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) = -500.488668991 A.U. after 1 cycles NFock= 1 Conv=0.88D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.47D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.20D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01018 0.08378 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19271 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54786 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79876 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94031 0.95123 1.00794 1.01438 1.02294 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09919 1.11413 1.14916 Alpha virt. eigenvalues -- 1.15188 1.18945 1.20406 1.25128 1.26439 Alpha virt. eigenvalues -- 1.36723 1.37047 1.39832 1.42700 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47572 1.49203 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66112 1.72045 1.72342 1.75841 Alpha virt. eigenvalues -- 1.77088 1.79420 1.85998 1.87778 1.88532 Alpha virt. eigenvalues -- 1.90843 1.93560 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98099 2.00052 2.01935 2.04164 2.08888 Alpha virt. eigenvalues -- 2.12022 2.14083 2.16015 2.23014 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27994 2.29191 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37114 2.40149 2.43433 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52221 2.54537 2.59888 2.62739 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69295 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76589 2.80387 2.86686 2.87996 2.94455 Alpha virt. eigenvalues -- 3.10574 3.13115 4.00618 4.10574 4.12766 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64962 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00006 0.00009 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00076 -0.00089 0.00019 0.00041 -0.00110 7 3PX 0.00032 -0.00034 0.00024 -0.00002 -0.00054 8 3PY -0.00027 0.00000 -0.00025 0.00017 0.00035 9 3PZ 0.00023 -0.00017 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00008 -0.00012 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00076 0.00086 -0.00079 0.00148 0.00369 22 3PX -0.00006 -0.00011 -0.00019 0.00090 0.00076 23 3PY 0.00037 -0.00032 0.00067 -0.00037 -0.00137 24 3PZ -0.00011 -0.00021 -0.00037 0.00000 -0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 -0.00002 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00115 0.00000 -0.00079 0.00148 -0.00369 37 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 38 3PY 0.00049 -0.00006 -0.00067 0.00037 -0.00137 39 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00117 -0.00002 0.00019 0.00040 0.00110 52 3PX -0.00046 0.00001 0.00024 -0.00002 0.00054 53 3PY -0.00018 0.00020 0.00025 -0.00017 0.00035 54 3PZ -0.00028 0.00006 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 58 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00010 -0.00003 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 64 2S -0.00008 0.00006 -0.00025 -0.00007 0.00001 65 7 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 66 2S 0.00010 -0.00002 -0.00025 -0.00007 -0.00001 67 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 68 2S -0.00009 0.00005 0.00012 -0.00020 0.00028 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 70 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 71 2PX 0.00002 -0.00001 -0.00006 -0.00013 0.00015 72 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 73 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 74 3S -0.00020 0.00045 0.00051 -0.00023 -0.00029 75 3PX 0.00008 0.00009 0.00002 0.00054 -0.00141 76 3PY -0.00020 0.00000 -0.00001 0.00019 -0.00084 77 3PZ 0.00045 -0.00011 -0.00041 -0.00027 0.00056 78 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ -0.00003 0.00000 0.00003 0.00001 -0.00003 83 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 84 10 H 1S 0.00010 0.00000 -0.00007 -0.00004 0.00018 85 2S -0.00041 -0.00017 0.00010 -0.00027 0.00023 86 11 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 87 2S -0.00012 0.00002 0.00012 0.00049 -0.00082 88 12 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 89 2S -0.00005 -0.00004 -0.00005 -0.00012 -0.00029 90 2PX -0.00003 0.00001 -0.00006 -0.00013 -0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 92 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 93 3S 0.00047 0.00015 0.00051 -0.00023 0.00029 94 3PX 0.00001 0.00012 0.00002 0.00054 0.00141 95 3PY -0.00013 0.00015 0.00001 -0.00019 -0.00084 96 3PZ -0.00038 0.00026 -0.00041 -0.00027 -0.00056 97 4XX -0.00003 0.00001 -0.00003 -0.00006 -0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 101 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 103 13 H 1S -0.00007 0.00007 -0.00007 -0.00004 -0.00018 104 2S 0.00015 -0.00042 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 106 2S 0.00010 -0.00008 0.00012 0.00049 0.00082 107 15 C 1S 0.00001 0.00000 -0.00012 0.70255 -0.70186 108 2S 0.00026 0.00016 -0.00038 0.03463 -0.03558 109 2PX 0.00026 0.00005 0.00006 0.00041 -0.00036 110 2PY -0.00013 -0.00007 -0.00014 -0.00024 -0.00010 111 2PZ 0.00020 0.00004 0.00002 0.00060 -0.00067 112 3S -0.00219 -0.00054 0.00089 -0.00717 0.01898 113 3PX -0.00111 0.00000 0.00066 0.00005 0.00024 114 3PY 0.00058 0.00028 0.00057 0.00047 0.00480 115 3PZ -0.00096 0.00009 0.00080 -0.00080 0.00264 116 4XX 0.00012 0.00001 0.00007 -0.00639 0.00611 117 4YY 0.00013 -0.00006 -0.00003 -0.00645 0.00589 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00635 0.00604 119 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00002 120 4XZ 0.00007 0.00001 0.00018 0.00019 -0.00019 121 4YZ -0.00005 -0.00005 0.00000 0.00007 -0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70152 0.70289 123 2S -0.00005 0.00031 -0.00038 0.03457 0.03563 124 2PX -0.00013 0.00023 0.00006 0.00041 0.00036 125 2PY -0.00003 0.00015 0.00014 0.00024 -0.00010 126 2PZ -0.00010 0.00018 0.00002 0.00060 0.00067 127 3S 0.00106 -0.00200 0.00089 -0.00715 -0.01900 128 3PX 0.00074 -0.00083 0.00066 0.00005 -0.00024 129 3PY 0.00018 -0.00062 -0.00057 -0.00048 0.00480 130 3PZ 0.00071 -0.00066 0.00080 -0.00080 -0.00264 131 4XX -0.00008 0.00010 0.00007 -0.00639 -0.00612 132 4YY -0.00014 0.00006 -0.00003 -0.00644 -0.00590 133 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 134 4XY -0.00001 0.00008 -0.00004 0.00009 -0.00002 135 4XZ -0.00004 0.00006 0.00018 0.00019 0.00019 136 4YZ 0.00000 0.00007 0.00000 -0.00007 -0.00001 137 17 O 1S 0.92752 0.35379 -0.00007 -0.00003 0.00014 138 2S 0.02402 0.00923 0.00001 0.00009 0.00035 139 2PX -0.00024 -0.00009 -0.00009 0.00008 -0.00006 140 2PY 0.00083 0.00029 0.00000 0.00004 0.00003 141 2PZ -0.00010 -0.00002 -0.00006 0.00006 -0.00002 142 3S 0.01240 0.00452 0.00114 0.00001 -0.00351 143 3PX -0.00037 -0.00003 0.00053 -0.00028 0.00045 144 3PY 0.00032 0.00022 -0.00039 -0.00072 -0.00031 145 3PZ -0.00014 -0.00005 0.00039 -0.00014 -0.00008 146 4XX -0.00769 -0.00291 -0.00010 -0.00015 0.00038 147 4YY -0.00774 -0.00300 -0.00050 -0.00004 0.00038 148 4ZZ -0.00769 -0.00291 -0.00002 -0.00008 0.00034 149 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 150 4XZ -0.00003 -0.00003 -0.00020 -0.00032 0.00037 151 4YZ -0.00002 -0.00001 -0.00020 0.00004 -0.00013 152 18 H 1S 0.00008 0.00009 0.00006 -0.00026 0.00012 153 2S -0.00001 0.00012 0.00039 0.00139 -0.00070 154 19 H 1S 0.00001 0.00012 0.00006 -0.00026 -0.00012 155 2S 0.00010 0.00007 0.00039 0.00139 0.00070 156 20 O 1S -0.35377 0.92753 -0.00007 -0.00003 -0.00014 157 2S -0.00911 0.02407 0.00001 0.00009 -0.00035 158 2PX 0.00009 -0.00024 -0.00009 0.00008 0.00006 159 2PY 0.00033 -0.00082 0.00000 -0.00004 0.00003 160 2PZ 0.00005 -0.00008 -0.00006 0.00006 0.00002 161 3S -0.00488 0.01226 0.00114 0.00000 0.00351 162 3PX 0.00023 -0.00029 0.00053 -0.00028 -0.00045 163 3PY 0.00005 -0.00039 0.00039 0.00072 -0.00031 164 3PZ 0.00006 -0.00014 0.00039 -0.00014 0.00008 165 4XX 0.00295 -0.00767 -0.00010 -0.00015 -0.00038 166 4YY 0.00292 -0.00777 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00295 -0.00768 -0.00002 -0.00008 -0.00034 168 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 169 4XZ -0.00001 -0.00005 -0.00020 -0.00032 -0.00037 170 4YZ -0.00001 0.00002 0.00020 -0.00004 -0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00014 0.00032 0.04864 -0.00058 0.00000 173 2PX -0.00007 -0.00015 -0.00077 -0.00008 0.00000 174 2PY -0.00038 0.00017 0.00000 0.00000 -0.00008 175 2PZ -0.00008 -0.00019 -0.00067 -0.00010 0.00000 176 3S -0.00117 -0.00261 -0.01350 0.00274 0.00000 177 3PX 0.00017 0.00039 0.00060 -0.00136 0.00000 178 3PY 0.00104 -0.00046 0.00000 0.00000 -0.00025 179 3PZ 0.00024 0.00053 -0.00001 -0.00099 0.00000 180 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00016 0.00035 -0.00875 0.00003 0.00000 182 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 183 4XY 0.00012 -0.00005 0.00000 0.00000 -0.00002 184 4XZ 0.00004 0.00009 0.00006 0.00025 0.00000 185 4YZ 0.00015 -0.00007 0.00000 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-0.000011 18 H 0.002107 0.001041 -0.018624 -0.004214 0.000020 -0.000034 19 H -0.004215 -0.018626 0.001041 0.002106 0.000298 -0.000380 20 O 0.000580 -0.010797 -0.000389 0.000474 -0.000014 0.000524 21 C -0.000127 0.000261 0.000260 -0.000127 0.000000 -0.000038 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000009 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C 0.007379 -0.051749 -0.031231 0.001074 0.001687 -0.023519 2 C 0.000137 0.006076 -0.033022 0.001388 0.002385 0.374475 3 C 0.361913 -0.052125 0.374480 -0.033818 -0.039431 -0.033025 4 C -0.042415 0.367130 -0.023521 0.003493 -0.005863 -0.031230 5 H -0.000145 -0.007408 -0.000156 0.000017 -0.000001 0.005698 6 H -0.000004 -0.000145 0.005215 -0.000156 -0.000112 -0.051198 7 H 0.613632 -0.007994 -0.051199 -0.000665 -0.000657 0.005215 8 H -0.007994 0.624213 0.005698 -0.000199 -0.000050 -0.000156 9 C -0.051199 0.005698 5.060593 0.352743 0.375820 0.333671 10 H -0.000665 -0.000199 0.352743 0.605962 -0.042571 -0.027676 11 H -0.000657 -0.000050 0.375820 -0.042571 0.602091 -0.034062 12 C 0.005215 -0.000156 0.333671 -0.027676 -0.034062 5.060585 13 H -0.000156 0.000017 -0.027675 -0.012413 0.004405 0.352749 14 H -0.000112 -0.000001 -0.034061 0.004405 -0.012446 0.375820 15 C -0.008902 0.000631 -0.004118 -0.010505 0.002064 -0.014419 16 C 0.001099 -0.000074 -0.014416 0.000554 0.000341 -0.004123 17 O 0.000524 -0.000014 -0.004493 0.013074 0.000029 0.000320 18 H -0.000380 0.000298 0.000461 0.000522 -0.000059 0.000286 19 H -0.000034 0.000020 0.000286 -0.000050 0.000003 0.000461 20 O -0.000011 0.000001 0.000320 0.000123 -0.000028 -0.004489 21 C -0.000038 0.000000 -0.000450 -0.000292 -0.000014 -0.000450 22 H 0.000009 0.000000 0.000521 -0.001803 0.000088 0.000521 23 H 0.000000 0.000000 0.000066 0.000259 -0.000002 0.000066 13 14 15 16 17 18 1 C 0.003493 -0.005866 -0.022839 -0.016896 0.000474 0.002107 2 C -0.033812 -0.039435 -0.006322 0.109667 -0.000388 0.001041 3 C 0.001390 0.002383 0.109657 -0.006325 -0.010795 -0.018624 4 C 0.001073 0.001688 -0.016890 -0.022833 0.000580 -0.004214 5 H -0.000199 -0.000050 -0.000074 0.000631 0.000001 0.000020 6 H -0.000667 -0.000655 0.001100 -0.008905 -0.000011 -0.000034 7 H -0.000156 -0.000112 -0.008902 0.001099 0.000524 -0.000380 8 H 0.000017 -0.000001 0.000631 -0.000074 -0.000014 0.000298 9 C -0.027675 -0.034061 -0.004118 -0.014416 -0.004493 0.000461 10 H -0.012413 0.004405 -0.010505 0.000554 0.013074 0.000522 11 H 0.004405 -0.012446 0.002064 0.000341 0.000029 -0.000059 12 C 0.352749 0.375820 -0.014419 -0.004123 0.000320 0.000286 13 H 0.605945 -0.042567 0.000554 -0.010498 0.000123 -0.000050 14 H -0.042567 0.602089 0.000341 0.002064 -0.000028 0.000003 15 C 0.000554 0.000341 4.923712 0.490215 0.230658 0.381030 16 C -0.010498 0.002064 0.490215 4.923702 -0.039180 -0.042179 17 O 0.000123 -0.000028 0.230658 -0.039180 8.190553 -0.036729 18 H -0.000050 0.000003 0.381030 -0.042179 -0.036729 0.540694 19 H 0.000522 -0.000059 -0.042180 0.381033 0.002500 -0.000192 20 O 0.013069 0.000029 -0.039182 0.230658 -0.042487 0.002501 21 C -0.000291 -0.000014 -0.058173 -0.058179 0.255656 0.005649 22 H -0.001801 0.000088 0.004887 0.004888 -0.050954 -0.000394 23 H 0.000259 -0.000002 0.003983 0.003982 -0.035463 0.000081 19 20 21 22 23 1 C -0.004215 0.000580 -0.000127 -0.000062 0.000006 2 C -0.018626 -0.010797 0.000261 0.000715 -0.000074 3 C 0.001041 -0.000389 0.000260 0.000715 -0.000074 4 C 0.002106 0.000474 -0.000127 -0.000062 0.000006 5 H 0.000298 -0.000014 0.000000 0.000000 0.000000 6 H -0.000380 0.000524 -0.000038 0.000009 0.000000 7 H -0.000034 -0.000011 -0.000038 0.000009 0.000000 8 H 0.000020 0.000001 0.000000 0.000000 0.000000 9 C 0.000286 0.000320 -0.000450 0.000521 0.000066 10 H -0.000050 0.000123 -0.000292 -0.001803 0.000259 11 H 0.000003 -0.000028 -0.000014 0.000088 -0.000002 12 C 0.000461 -0.004489 -0.000450 0.000521 0.000066 13 H 0.000522 0.013069 -0.000291 -0.001801 0.000259 14 H -0.000059 0.000029 -0.000014 0.000088 -0.000002 15 C -0.042180 -0.039182 -0.058173 0.004887 0.003983 16 C 0.381033 0.230658 -0.058179 0.004888 0.003982 17 O 0.002500 -0.042487 0.255656 -0.050954 -0.035463 18 H -0.000192 0.002501 0.005649 -0.000394 0.000081 19 H 0.540704 -0.036733 0.005649 -0.000394 0.000081 20 O -0.036733 8.190569 0.255651 -0.050956 -0.035461 21 C 0.005649 0.255651 4.669087 0.360612 0.366233 22 H -0.000394 -0.050956 0.360612 0.665573 -0.072748 23 H 0.000081 -0.035461 0.366233 -0.072748 0.618255 Mulliken charges: 1 1 C -0.110658 2 C -0.149463 3 C -0.149459 4 C -0.110661 5 H 0.115827 6 H 0.122811 7 H 0.122805 8 H 0.115829 9 C -0.285531 10 H 0.146534 11 H 0.146381 12 C -0.285520 13 H 0.146531 14 H 0.146384 15 C 0.074772 16 C 0.074771 17 O -0.473950 18 H 0.168163 19 H 0.168159 20 O -0.473952 21 C 0.199134 22 H 0.140546 23 H 0.150547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 2 C -0.026652 3 C -0.026654 4 C 0.005168 9 C 0.007384 12 C 0.007396 15 C 0.242935 16 C 0.242930 17 O -0.473950 20 O -0.473952 21 C 0.490227 APT charges: 1 1 C -0.099226 2 C 0.123544 3 C 0.123511 4 C -0.099170 5 H 0.001914 6 H -0.027084 7 H -0.027093 8 H 0.001914 9 C 0.068950 10 H -0.021311 11 H -0.041899 12 C 0.068949 13 H -0.021309 14 H -0.041896 15 C 0.345760 16 C 0.345751 17 O -0.678524 18 H 0.008169 19 H 0.008153 20 O -0.678487 21 C 0.788371 22 H -0.070689 23 H -0.078298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097312 2 C 0.096460 3 C 0.096418 4 C -0.097256 9 C 0.005740 12 C 0.005745 15 C 0.353929 16 C 0.353904 17 O -0.678524 20 O -0.678487 21 C 0.639383 Electronic spatial extent (au): = 1462.8867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= 0.0000 Z= -0.2501 Tot= 0.3835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0631 YY= -66.2576 ZZ= -61.0971 XY= 0.0003 XZ= 2.5925 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5905 YY= -1.7850 ZZ= 3.3755 XY= 0.0003 XZ= 2.5925 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3310 YYY= 0.0001 ZZZ= -4.5918 XYY= -4.5855 XXY= -0.0003 XXZ= 2.3268 XZZ= 4.2925 YZZ= 0.0001 YYZ= -4.6295 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3407 YYYY= -454.0221 ZZZZ= -400.8311 XXXY= 0.0025 XXXZ= 25.2474 YYYX= 0.0018 YYYZ= -0.0008 ZZZX= -1.4233 ZZZY= -0.0004 XXYY= -270.3065 XXZZ= -230.4593 YYZZ= -137.0204 XXYZ= 0.0000 YYXZ= 2.4748 ZZXY= 0.0009 N-N= 6.505299662829D+02 E-N=-2.466028325208D+03 KE= 4.958565968761D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026223 2 O -19.176829 29.026281 3 O -10.292294 15.888379 4 O -10.238597 15.880970 5 O -10.238016 15.892084 6 O -10.186438 15.890000 7 O -10.186417 15.884514 8 O -10.180375 15.882765 9 O -10.180199 15.889177 10 O -10.169367 15.876088 11 O -10.168865 15.885790 12 O -1.107165 2.296505 13 O -1.013191 2.785726 14 O -0.829084 1.400519 15 O -0.765906 1.721662 16 O -0.733695 1.473758 17 O -0.728679 1.513929 18 O -0.643758 1.895228 19 O -0.614525 1.756463 20 O -0.603989 1.457270 21 O -0.584676 1.408513 22 O -0.532372 1.336061 23 O -0.511539 1.178832 24 O -0.494177 0.996061 25 O -0.470198 1.352470 26 O -0.446707 1.573943 27 O -0.443556 1.142938 28 O -0.441036 1.573851 29 O -0.405578 1.357441 30 O -0.397906 1.212951 31 O -0.389636 1.718959 32 O -0.384148 1.292347 33 O -0.373290 1.575507 34 O -0.355255 2.366011 35 O -0.348821 1.413763 36 O -0.328583 1.797178 37 O -0.319428 1.470084 38 O -0.317081 1.391320 39 O -0.286258 1.368471 40 O -0.198008 1.279536 41 O -0.185596 1.798730 42 V -0.006987 1.479528 43 V 0.010184 1.673728 44 V 0.083783 0.940087 45 V 0.112327 0.984506 46 V 0.119128 1.770136 47 V 0.122457 1.842889 48 V 0.123153 0.999904 49 V 0.135170 1.073414 50 V 0.144241 1.535580 51 V 0.145257 1.041161 52 V 0.163944 1.653310 53 V 0.171439 1.388374 54 V 0.177642 1.367856 55 V 0.192708 1.270978 56 V 0.197770 2.353566 57 V 0.202997 1.219625 58 V 0.228893 1.314148 59 V 0.236111 1.143567 60 V 0.242719 1.412708 61 V 0.249112 1.439854 62 V 0.304386 1.683470 63 V 0.313619 1.479582 64 V 0.326617 1.752402 65 V 0.370127 2.525498 66 V 0.432146 1.929572 67 V 0.473982 1.814290 68 V 0.477954 1.842641 69 V 0.491408 1.616071 70 V 0.508301 2.036199 71 V 0.523160 2.095718 72 V 0.546530 2.522471 73 V 0.547864 1.755736 74 V 0.548668 2.108041 75 V 0.568907 2.371665 76 V 0.579341 2.171917 77 V 0.607432 2.323749 78 V 0.613349 1.951003 79 V 0.618216 1.942401 80 V 0.636299 2.358951 81 V 0.663085 2.521673 82 V 0.678627 2.532049 83 V 0.712832 2.399539 84 V 0.722932 2.418508 85 V 0.740940 2.512551 86 V 0.751902 2.579554 87 V 0.775360 2.174795 88 V 0.795739 2.393524 89 V 0.798760 2.614808 90 V 0.810716 2.532913 91 V 0.828466 2.500843 92 V 0.842102 2.285878 93 V 0.854431 2.766095 94 V 0.864511 2.706343 95 V 0.880602 2.597013 96 V 0.884444 2.489256 97 V 0.885195 2.711150 98 V 0.887086 2.868149 99 V 0.898058 2.577271 100 V 0.913864 2.700527 101 V 0.937166 2.656252 102 V 0.940305 2.589442 103 V 0.951234 2.714693 104 V 1.007938 2.256291 105 V 1.014385 2.336532 106 V 1.022936 2.836117 107 V 1.027244 2.464706 108 V 1.092081 3.076150 109 V 1.099193 2.654501 110 V 1.114130 2.823439 111 V 1.149162 2.615968 112 V 1.151883 2.999759 113 V 1.189454 2.470842 114 V 1.204061 2.548164 115 V 1.251278 2.394761 116 V 1.264386 2.522653 117 V 1.367229 2.620148 118 V 1.370468 2.851754 119 V 1.398322 2.557448 120 V 1.427004 2.655158 121 V 1.432158 2.569749 122 V 1.438596 2.643802 123 V 1.475722 2.604500 124 V 1.492028 2.727349 125 V 1.526436 2.731806 126 V 1.585302 2.729123 127 V 1.639988 2.848101 128 V 1.661118 2.867912 129 V 1.720446 2.847050 130 V 1.723418 2.956732 131 V 1.758406 2.889920 132 V 1.770884 3.084066 133 V 1.794197 3.089678 134 V 1.859985 3.080287 135 V 1.877778 3.222997 136 V 1.885323 3.369034 137 V 1.908430 3.244011 138 V 1.935603 3.247691 139 V 1.958236 3.419329 140 V 1.976520 3.549605 141 V 1.978372 3.699761 142 V 1.980992 3.551310 143 V 2.000523 3.502288 144 V 2.019349 3.666685 145 V 2.041640 3.521199 146 V 2.088883 3.490874 147 V 2.120221 3.689752 148 V 2.140827 3.518014 149 V 2.160154 3.640420 150 V 2.230140 3.506041 151 V 2.254878 3.549689 152 V 2.262025 3.557658 153 V 2.279935 3.600168 154 V 2.291913 3.680648 155 V 2.309597 3.817033 156 V 2.318552 3.601950 157 V 2.371139 3.779098 158 V 2.401487 3.844901 159 V 2.434334 3.875015 160 V 2.448077 3.771385 161 V 2.451442 3.854215 162 V 2.484085 3.927502 163 V 2.522209 3.909178 164 V 2.545367 4.007365 165 V 2.598881 4.362504 166 V 2.627392 4.427806 167 V 2.645166 4.262148 168 V 2.675683 4.223258 169 V 2.692947 4.304417 170 V 2.694418 4.369079 171 V 2.736154 4.291589 172 V 2.765886 4.302966 173 V 2.803873 4.577692 174 V 2.866859 4.485866 175 V 2.879960 4.651931 176 V 2.944551 4.768085 177 V 3.105742 4.916551 178 V 3.131147 4.838621 179 V 4.006183 10.862345 180 V 4.105742 10.794529 181 V 4.127658 10.147712 182 V 4.252026 10.394526 183 V 4.268092 10.250363 184 V 4.362058 10.479282 185 V 4.370176 10.258801 186 V 4.448586 10.340638 187 V 4.489353 10.367757 188 V 4.649619 10.705266 189 V 4.874496 11.552528 Total kinetic energy from orbitals= 4.958565968761D+02 Exact polarizability: 121.186 0.001 96.577 6.402 -0.001 86.093 Approx polarizability: 204.015 -0.001 180.118 8.212 -0.002 127.244 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 --- -528.8179 -6.5398 -0.0007 0.0005 0.0006 1.5651 Low frequencies --- 12.6002 98.5493 123.4434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5875380 5.1138210 8.9958338 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 -- -528.8178 98.5446 123.4399 Red. masses -- 6.9488 4.2689 2.4734 Frc consts -- 1.1449 0.0244 0.0222 IR Inten -- 0.4121 0.0098 10.1156 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 2 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 4 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 5 1 -0.16 0.01 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 6 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 7 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 8 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 9 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 10 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 11 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 12 6 0.00 0.00 0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 13 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 14 1 -0.11 0.02 -0.11 0.07 -0.10 -0.02 0.06 0.01 -0.02 15 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 17 8 -0.03 0.02 -0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 18 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 22 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 23 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 4 5 6 A A A Frequencies -- 135.1577 173.0301 200.0483 Red. masses -- 4.5175 4.0332 1.8494 Frc consts -- 0.0486 0.0711 0.0436 IR Inten -- 0.0263 0.4385 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 3 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 5 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 6 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 7 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 8 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 11 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 12 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 16 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 18 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 19 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2626 278.3718 369.6569 Red. masses -- 6.9567 4.5428 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2545 0.6324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 6 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 7 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 18 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8154 539.4721 592.9055 Red. masses -- 4.7178 4.0282 3.8945 Frc consts -- 0.7168 0.6907 0.8066 IR Inten -- 6.5662 0.8391 0.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 2 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.03 0.01 3 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.10 -0.03 -0.01 4 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 5 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 6 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 7 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 8 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 9 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 10 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 11 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 12 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 13 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 14 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 15 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 17 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 18 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 19 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 20 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6418 707.3935 745.7458 Red. masses -- 5.4318 1.2350 5.6437 Frc consts -- 1.1354 0.3641 1.8492 IR Inten -- 0.8940 31.5999 1.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 6 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 7 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 8 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 9 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 10 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 11 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 12 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 13 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 18 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 19 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8968 811.9895 834.9190 Red. masses -- 1.2027 1.8123 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7226 0.0034 19.2754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 2 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 5 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 6 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 7 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 9 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 10 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 11 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 12 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 14 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 15 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 17 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 18 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 19 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1678 855.6431 875.8218 Red. masses -- 2.2459 1.4312 3.2615 Frc consts -- 0.9341 0.6174 1.4740 IR Inten -- 0.0202 0.2018 20.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 2 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 5 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 6 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 7 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 8 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 9 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 10 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 12 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 18 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8047 948.6406 961.8656 Red. masses -- 2.2215 3.1669 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6156 48.4538 1.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 5 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.19 6 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 7 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 8 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 9 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 11 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 18 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 19 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4956 1007.0680 1012.0920 Red. masses -- 1.7860 5.4122 1.7600 Frc consts -- 0.9748 3.2340 1.0622 IR Inten -- 12.9526 19.6879 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 2 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 3 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 4 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 5 1 0.52 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 6 1 -0.14 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 7 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 8 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 9 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 10 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 11 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 12 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 13 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 14 1 -0.06 -0.07 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 15 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 16 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 17 8 0.00 0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 18 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 19 1 -0.08 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 20 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2210 1053.6264 1071.1302 Red. masses -- 2.7684 1.9942 2.0402 Frc consts -- 1.7044 1.3044 1.3791 IR Inten -- 5.1956 5.9456 96.9562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 2 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 3 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 4 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 5 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 6 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 7 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 8 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 10 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 11 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 15 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 16 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 17 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 18 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 21 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 22 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 23 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3028 1111.4385 1158.1874 Red. masses -- 3.1545 1.7232 1.4831 Frc consts -- 2.2297 1.2541 1.1721 IR Inten -- 0.6392 0.6251 6.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 6 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 7 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 8 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 9 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 10 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 11 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 12 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 13 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 14 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 15 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 16 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 17 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 18 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 19 1 -0.58 0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5327 1184.7762 1206.1826 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9433 0.9696 1.5773 IR Inten -- 47.0536 0.0037 208.1613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 2 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 4 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 5 1 0.17 0.38 0.16 0.16 0.36 0.14 -0.10 -0.23 -0.09 6 1 -0.19 -0.02 -0.37 -0.29 -0.05 -0.45 0.10 0.00 0.18 7 1 -0.18 0.02 -0.36 0.30 -0.05 0.46 0.10 0.00 0.18 8 1 0.17 -0.37 0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 9 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 10 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 11 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 12 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 13 1 0.06 -0.29 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 14 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 15 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 17 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 18 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 19 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1367 1236.3019 1298.8911 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0167 22.2774 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 6 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 7 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 8 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 11 1 0.00 0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 18 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 19 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2740 1318.7003 1371.3500 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0271 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 2 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 4 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 5 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 6 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 7 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 9 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 11 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 12 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4352 1453.8060 1464.5372 Red. masses -- 1.5892 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7740 81.0591 4.2211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 2 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 5 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 6 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 7 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 8 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 9 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 10 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 11 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 12 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 13 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 14 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 17 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 18 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 19 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.7957 1521.1418 1540.2699 Red. masses -- 1.9112 1.1015 1.2962 Frc consts -- 2.4758 1.5017 1.8118 IR Inten -- 17.0106 1.3333 6.2164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 2 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 5 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 6 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 7 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 8 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 9 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 11 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 19 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5505 1583.0315 1601.6983 Red. masses -- 2.9876 1.0960 3.6473 Frc consts -- 4.2813 1.6183 5.5130 IR Inten -- 8.0782 7.1187 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 5 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 6 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 7 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 10 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 11 1 0.28 -0.09 0.22 -0.04 0.03 -0.03 -0.11 0.07 -0.09 12 6 -0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 13 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 14 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 0.11 0.06 0.09 15 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 19 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4062 3020.9173 3036.3290 Red. masses -- 1.0737 1.0554 1.0695 Frc consts -- 5.7595 5.6745 5.8095 IR Inten -- 20.5761 106.5158 72.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 0.12 -0.04 0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 11 1 -0.46 -0.22 0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 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 8 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 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2762 3069.0952 3087.3626 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1577 6.0494 6.1417 IR Inten -- 86.6041 7.6607 35.9108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 -0.06 0.02 -0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 11 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 -0.06 -0.02 -0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4897 3159.2513 3171.8838 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9172 5.7987 49.5568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 4 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 5 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 6 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 7 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 8 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3185.8066 3290.9285 3307.6665 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7672 0.0861 1.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 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 -0.05 -0.02 -0.04 -0.05 16 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 17 8 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 0.18 0.43 0.53 0.18 0.43 0.53 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.889961782.056491902.36037 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00001 Z -0.01599 0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91000 1.01273 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.2 (Joules/Mol) 121.69890 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.78 177.60 194.46 248.95 287.82 (Kelvin) 351.44 400.51 531.85 730.63 776.18 853.06 856.99 1017.78 1072.96 1126.41 1168.27 1201.26 1208.81 1231.08 1260.11 1330.59 1364.88 1383.91 1384.81 1448.94 1456.17 1470.75 1515.93 1541.12 1575.89 1599.11 1666.37 1704.28 1704.63 1735.43 1738.24 1778.76 1868.81 1880.87 1897.31 1973.06 2019.23 2091.70 2107.14 2133.41 2188.58 2216.10 2243.84 2277.63 2304.48 4341.37 4346.42 4368.59 4404.49 4415.74 4442.02 4537.16 4545.45 4563.63 4583.66 4734.91 4758.99 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.075 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.557 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.929 3.046 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429253D-73 -73.367287 -168.934421 Total V=0 0.689480D+16 15.838522 36.469544 Vib (Bot) 0.908844D-87 -87.041510 -200.420484 Vib (Bot) 1 0.208317D+01 0.318724 0.733890 Vib (Bot) 2 0.165419D+01 0.218584 0.503309 Vib (Bot) 3 0.150637D+01 0.177930 0.409700 Vib (Bot) 4 0.116353D+01 0.065776 0.151456 Vib (Bot) 5 0.996718D+00 -0.001428 -0.003288 Vib (Bot) 6 0.801175D+00 -0.096272 -0.221675 Vib (Bot) 7 0.691257D+00 -0.160360 -0.369243 Vib (Bot) 8 0.492624D+00 -0.307485 -0.708010 Vib (Bot) 9 0.321396D+00 -0.492960 -1.135082 Vib (Bot) 10 0.293832D+00 -0.531901 -1.224748 Vib (Bot) 11 0.253680D+00 -0.595714 -1.371682 Vib (Bot) 12 0.251810D+00 -0.598927 -1.379080 Vib (V=0) 0.145982D+03 2.164298 4.983481 Vib (V=0) 1 0.264233D+01 0.421988 0.971662 Vib (V=0) 2 0.222810D+01 0.347935 0.801149 Vib (V=0) 3 0.208718D+01 0.319560 0.735813 Vib (V=0) 4 0.176641D+01 0.247092 0.568949 Vib (V=0) 5 0.161510D+01 0.208199 0.479396 Vib (V=0) 6 0.144440D+01 0.159686 0.367691 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120191D+01 0.079872 0.183912 Vib (V=0) 9 0.109439D+01 0.039171 0.090194 Vib (V=0) 10 0.107995D+01 0.033402 0.076911 Vib (V=0) 11 0.106067D+01 0.025581 0.058903 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640684D+06 5.806644 13.370292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002447 -0.000012950 -0.000007240 2 6 0.000003965 -0.000003792 -0.000001854 3 6 -0.000007305 0.000001376 -0.000005467 4 6 0.000004993 0.000012283 0.000006419 5 1 -0.000001336 -0.000000042 0.000001453 6 1 -0.000003197 0.000000471 0.000000960 7 1 0.000001779 0.000001401 -0.000001580 8 1 -0.000000008 0.000000299 0.000000189 9 6 0.000002966 -0.000000233 0.000000065 10 1 -0.000000011 0.000001534 -0.000000148 11 1 -0.000000028 -0.000000034 -0.000001050 12 6 0.000003667 0.000001156 -0.000000403 13 1 0.000000718 -0.000000561 -0.000001173 14 1 0.000001484 0.000000604 -0.000000236 15 6 0.000001019 -0.000002045 0.000006984 16 6 -0.000006760 -0.000003531 0.000003512 17 8 -0.000005535 0.000001920 -0.000000574 18 1 0.000000581 -0.000004479 -0.000000168 19 1 -0.000007224 0.000005510 0.000001263 20 8 0.000009523 -0.000002731 0.000004407 21 6 -0.000002714 0.000004612 -0.000004071 22 1 0.000000717 -0.000000659 -0.000000888 23 1 0.000000260 -0.000000108 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012950 RMS 0.000003892 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011234 RMS 0.000001744 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 --- -0.02861 0.00113 0.00153 0.00315 0.00330 Eigenvalues --- 0.00598 0.01081 0.01180 0.01231 0.01458 Eigenvalues --- 0.01513 0.01844 0.02004 0.02274 0.02404 Eigenvalues --- 0.02726 0.03124 0.03263 0.03474 0.03852 Eigenvalues --- 0.04185 0.04615 0.04831 0.05010 0.05144 Eigenvalues --- 0.05937 0.06215 0.06767 0.07331 0.07413 Eigenvalues --- 0.08730 0.09291 0.09905 0.10861 0.11523 Eigenvalues --- 0.11835 0.12333 0.13071 0.16095 0.16870 Eigenvalues --- 0.22162 0.22307 0.24110 0.26171 0.27453 Eigenvalues --- 0.29582 0.30876 0.32049 0.32249 0.32487 Eigenvalues --- 0.32838 0.33133 0.33440 0.33855 0.34749 Eigenvalues --- 0.35351 0.35491 0.35606 0.38165 0.39264 Eigenvalues --- 0.41463 0.41905 0.44248 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D74 D83 1 -0.59155 -0.44015 0.17337 -0.16944 -0.16098 R11 D84 D89 D71 D76 1 -0.15893 -0.14399 0.14292 -0.14127 0.13420 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008334 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.66030 -0.00001 0.00000 -0.00003 -0.00003 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R6 4.37584 -0.00001 0.00000 0.00006 0.00006 4.37590 R7 2.62031 0.00000 0.00000 -0.00002 -0.00002 2.62029 R8 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R10 4.37598 0.00000 0.00000 -0.00009 -0.00009 4.37590 R11 4.77695 0.00000 0.00000 -0.00016 -0.00016 4.77680 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 4.97193 0.00000 0.00000 -0.00030 -0.00030 4.97163 R14 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R17 4.73885 0.00000 0.00000 -0.00016 -0.00016 4.73869 R18 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R21 2.63222 -0.00001 0.00000 -0.00001 -0.00001 2.63220 R22 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.63218 0.00001 0.00000 0.00002 0.00002 2.63220 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.69181 0.00000 0.00000 -0.00002 -0.00002 2.69179 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R28 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A4 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A5 2.09872 0.00000 0.00000 0.00005 0.00005 2.09878 A6 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A7 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A8 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A9 1.63588 0.00000 0.00000 -0.00009 -0.00009 1.63578 A10 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A11 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A12 1.72732 0.00000 0.00000 0.00002 0.00002 1.72734 A13 1.58159 0.00000 0.00000 0.00004 0.00004 1.58163 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73924 A16 1.63581 0.00000 0.00000 -0.00003 -0.00003 1.63578 A17 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06270 A18 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A19 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A20 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A21 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A22 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A23 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A24 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A25 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A26 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A27 1.94704 0.00000 0.00000 -0.00002 -0.00002 1.94701 A28 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A29 1.91101 0.00000 0.00000 -0.00002 -0.00002 1.91100 A30 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A31 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A32 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A33 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A34 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A35 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A36 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A37 2.21849 0.00000 0.00000 0.00004 0.00004 2.21853 A38 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54429 0.00000 0.00000 -0.00015 -0.00015 1.54414 A41 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A42 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A45 1.50779 0.00000 0.00000 0.00003 0.00003 1.50782 A46 1.52955 0.00000 0.00000 0.00019 0.00019 1.52974 A47 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A48 1.44902 0.00000 0.00000 0.00006 0.00006 1.44908 A49 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A50 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A51 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A52 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A53 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A54 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A55 1.92093 0.00000 0.00000 -0.00001 -0.00001 1.92092 D1 2.99625 0.00000 0.00000 0.00005 0.00005 2.99630 D2 -0.60102 0.00000 0.00000 0.00010 0.00010 -0.60093 D3 1.13885 0.00000 0.00000 -0.00002 -0.00002 1.13883 D4 0.09756 0.00000 0.00000 -0.00002 -0.00002 0.09754 D5 2.78348 0.00000 0.00000 0.00002 0.00002 2.78350 D6 -1.75984 0.00000 0.00000 -0.00009 -0.00009 -1.75993 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.90003 0.00000 0.00000 0.00000 0.00000 -2.90002 D9 2.89995 0.00000 0.00000 0.00008 0.00008 2.90002 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 0.56939 0.00000 0.00000 -0.00018 -0.00018 0.56921 D12 2.75023 0.00000 0.00000 -0.00020 -0.00020 2.75003 D13 -1.53577 0.00000 0.00000 -0.00020 -0.00020 -1.53598 D14 -3.01186 0.00000 0.00000 -0.00014 -0.00014 -3.01200 D15 -0.83102 0.00000 0.00000 -0.00016 -0.00016 -0.83118 D16 1.16616 0.00000 0.00000 -0.00016 -0.00016 1.16600 D17 -1.22209 0.00000 0.00000 -0.00010 -0.00010 -1.22219 D18 0.95875 0.00000 0.00000 -0.00011 -0.00011 0.95864 D19 2.95593 0.00000 0.00000 -0.00012 -0.00012 2.95582 D20 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D21 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25621 D22 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D23 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D24 -0.87103 0.00000 0.00000 0.00001 0.00001 -0.87103 D25 1.13517 0.00000 0.00000 -0.00003 -0.00003 1.13514 D26 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D27 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D28 -0.90153 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D29 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D30 -0.09756 0.00000 0.00000 0.00003 0.00003 -0.09754 D31 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60092 D32 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D33 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D34 1.75994 0.00000 0.00000 -0.00001 -0.00001 1.75993 D35 -1.55592 0.00000 0.00000 -0.00004 -0.00004 -1.55596 D36 1.34284 0.00000 0.00000 -0.00004 -0.00004 1.34280 D37 -2.75000 0.00000 0.00000 -0.00004 -0.00004 -2.75003 D38 1.53603 0.00000 0.00000 -0.00005 -0.00005 1.53598 D39 -0.56915 0.00000 0.00000 -0.00005 -0.00005 -0.56921 D40 0.83127 0.00000 0.00000 -0.00009 -0.00009 0.83118 D41 -1.16589 0.00000 0.00000 -0.00011 -0.00011 -1.16600 D42 3.01211 0.00000 0.00000 -0.00011 -0.00011 3.01200 D43 -0.95861 0.00000 0.00000 -0.00003 -0.00003 -0.95864 D44 -2.95577 0.00000 0.00000 -0.00004 -0.00004 -2.95582 D45 1.22223 0.00000 0.00000 -0.00005 -0.00005 1.22219 D46 -0.84640 0.00000 0.00000 0.00001 0.00001 -0.84639 D47 -2.84357 0.00000 0.00000 0.00000 0.00000 -2.84357 D48 1.33444 0.00000 0.00000 0.00000 0.00000 1.33444 D49 0.98657 0.00000 0.00000 -0.00005 -0.00005 0.98652 D50 3.02085 0.00000 0.00000 -0.00004 -0.00004 3.02080 D51 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D52 -1.13510 0.00000 0.00000 -0.00005 -0.00005 -1.13514 D53 -1.13269 0.00000 0.00000 -0.00006 -0.00006 -1.13274 D54 0.90159 0.00000 0.00000 -0.00005 -0.00005 0.90154 D55 -0.77648 0.00000 0.00000 0.00005 0.00005 -0.77643 D56 0.79495 0.00000 0.00000 0.00006 0.00006 0.79500 D57 2.81466 0.00000 0.00000 0.00005 0.00005 2.81471 D58 -1.39661 0.00000 0.00000 0.00006 0.00006 -1.39655 D59 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D60 -2.16016 0.00000 0.00000 0.00017 0.00017 -2.15999 D61 2.08901 0.00000 0.00000 0.00017 0.00017 2.08918 D62 2.15984 0.00000 0.00000 0.00015 0.00015 2.15999 D63 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D64 -2.03418 0.00000 0.00000 0.00017 0.00017 -2.03401 D65 -2.08934 0.00000 0.00000 0.00016 0.00016 -2.08918 D66 2.03383 0.00000 0.00000 0.00018 0.00018 2.03401 D67 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D68 -0.08114 0.00000 0.00000 -0.00007 -0.00007 -0.08121 D69 1.78787 0.00000 0.00000 -0.00007 -0.00007 1.78780 D70 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D71 -1.76601 0.00000 0.00000 0.00022 0.00022 -1.76578 D72 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D73 -2.00981 0.00000 0.00000 0.00005 0.00005 -2.00976 D74 2.50743 0.00000 0.00000 0.00022 0.00022 2.50764 D75 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D76 1.76576 0.00000 0.00000 0.00002 0.00002 1.76578 D77 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D78 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50764 D79 -0.40140 0.00000 0.00000 0.00003 0.00003 -0.40137 D80 -1.90983 0.00000 0.00000 -0.00017 -0.00017 -1.91001 D81 1.60753 0.00000 0.00000 0.00004 0.00004 1.60756 D82 0.09909 0.00000 0.00000 -0.00017 -0.00017 0.09892 D83 -2.07884 0.00000 0.00000 0.00009 0.00009 -2.07875 D84 2.69591 0.00000 0.00000 -0.00012 -0.00012 2.69579 D85 -2.24059 0.00000 0.00000 0.00002 0.00002 -2.24057 D86 1.56269 0.00000 0.00000 -0.00002 -0.00002 1.56267 D87 1.90993 0.00000 0.00000 0.00008 0.00008 1.91001 D88 -0.09901 0.00000 0.00000 0.00008 0.00008 -0.09892 D89 -2.69571 0.00000 0.00000 -0.00009 -0.00009 -2.69579 D90 -1.65094 0.00000 0.00000 0.00013 0.00013 -1.65081 D91 0.43464 0.00000 0.00000 0.00014 0.00014 0.43478 D92 2.54973 0.00000 0.00000 0.00012 0.00012 2.54985 D93 -0.15860 0.00000 0.00000 0.00021 0.00021 -0.15839 D94 1.92698 0.00000 0.00000 0.00022 0.00022 1.92720 D95 -2.24112 0.00000 0.00000 0.00020 0.00020 -2.24091 D96 0.15857 0.00000 0.00000 -0.00018 -0.00018 0.15839 D97 -1.92703 0.00000 0.00000 -0.00018 -0.00018 -1.92720 D98 2.24109 0.00000 0.00000 -0.00017 -0.00017 2.24091 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.128236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,16) 2.3156 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3157 -DE/DX = 0.0 ! ! R11 R(3,18) 2.5279 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,18) 2.631 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R17 R(10,17) 2.5077 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,17) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R24 R(16,20) 1.3929 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4534 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.286 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7782 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.2233 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.248 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9709 -DE/DX = 0.0 ! ! A7 A(6,2,12) 115.5338 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.6464 -DE/DX = 0.0 ! ! A9 A(12,2,16) 93.7288 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.2215 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.2507 -DE/DX = 0.0 ! ! A12 A(4,3,15) 98.968 -DE/DX = 0.0 ! ! A13 A(4,3,18) 90.6185 -DE/DX = 0.0 ! ! A14 A(7,3,9) 115.5329 -DE/DX = 0.0 ! ! A15 A(7,3,15) 99.6536 -DE/DX = 0.0 ! ! A16 A(9,3,15) 93.7249 -DE/DX = 0.0 ! ! A17 A(9,3,18) 118.1849 -DE/DX = 0.0 ! ! A18 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A19 A(1,4,8) 119.7789 -DE/DX = 0.0 ! ! A20 A(3,4,8) 120.286 -DE/DX = 0.0 ! ! A21 A(3,9,10) 109.4915 -DE/DX = 0.0 ! ! A22 A(3,9,11) 107.6864 -DE/DX = 0.0 ! ! A23 A(3,9,12) 112.7301 -DE/DX = 0.0 ! ! A24 A(10,9,11) 105.6682 -DE/DX = 0.0 ! ! A25 A(10,9,12) 111.6664 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.2788 -DE/DX = 0.0 ! ! A27 A(9,10,17) 111.557 -DE/DX = 0.0 ! ! A28 A(2,12,9) 112.7307 -DE/DX = 0.0 ! ! A29 A(2,12,13) 109.4929 -DE/DX = 0.0 ! ! A30 A(2,12,14) 107.6846 -DE/DX = 0.0 ! ! A31 A(9,12,13) 111.6652 -DE/DX = 0.0 ! ! A32 A(9,12,14) 109.2785 -DE/DX = 0.0 ! ! A33 A(13,12,14) 105.6694 -DE/DX = 0.0 ! ! A34 A(3,15,16) 106.8159 -DE/DX = 0.0 ! ! A35 A(3,15,17) 106.8895 -DE/DX = 0.0 ! ! A36 A(16,15,17) 108.9923 -DE/DX = 0.0 ! ! A37 A(16,15,18) 127.1101 -DE/DX = 0.0 ! ! A38 A(17,15,18) 114.2789 -DE/DX = 0.0 ! ! A39 A(2,16,15) 106.8163 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.4812 -DE/DX = 0.0 ! ! A41 A(2,16,20) 106.8892 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1078 -DE/DX = 0.0 ! ! A43 A(15,16,20) 108.9926 -DE/DX = 0.0 ! ! A44 A(19,16,20) 114.2766 -DE/DX = 0.0 ! ! A45 A(10,17,15) 86.3901 -DE/DX = 0.0 ! ! A46 A(10,17,21) 87.6369 -DE/DX = 0.0 ! ! A47 A(15,17,21) 106.881 -DE/DX = 0.0 ! ! A48 A(7,18,15) 83.0226 -DE/DX = 0.0 ! ! A49 A(16,20,21) 106.8815 -DE/DX = 0.0 ! ! A50 A(17,21,20) 107.39 -DE/DX = 0.0 ! ! A51 A(17,21,22) 109.8876 -DE/DX = 0.0 ! ! A52 A(17,21,23) 109.7871 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8862 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0611 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 171.6723 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -34.436 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 65.2513 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 5.5898 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 159.4814 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -100.8313 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -166.1593 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 166.1548 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) 32.6236 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 157.5766 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -87.9933 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -172.567 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -47.614 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 66.8161 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) -70.0206 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) 54.9324 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) 169.3625 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -56.521 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 71.9762 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -173.077 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) -178.4037 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -49.9065 -DE/DX = 0.0 ! ! D25 D(6,2,16,20) 65.0403 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) 64.9019 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) -166.6008 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) -51.654 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -171.6764 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -5.5899 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 34.4325 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) -159.481 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -65.2492 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) 100.8373 -DE/DX = 0.0 ! ! D35 D(18,3,4,1) -89.1475 -DE/DX = 0.0 ! ! D36 D(18,3,4,8) 76.939 -DE/DX = 0.0 ! ! D37 D(4,3,9,10) -157.5632 -DE/DX = 0.0 ! ! D38 D(4,3,9,11) 88.0078 -DE/DX = 0.0 ! ! D39 D(4,3,9,12) -32.6102 -DE/DX = 0.0 ! ! D40 D(7,3,9,10) 47.6282 -DE/DX = 0.0 ! ! D41 D(7,3,9,11) -66.8008 -DE/DX = 0.0 ! ! D42 D(7,3,9,12) 172.5812 -DE/DX = 0.0 ! ! D43 D(15,3,9,10) -54.9242 -DE/DX = 0.0 ! ! D44 D(15,3,9,11) -169.3532 -DE/DX = 0.0 ! ! D45 D(15,3,9,12) 70.0288 -DE/DX = 0.0 ! ! D46 D(18,3,9,10) -48.4954 -DE/DX = 0.0 ! ! D47 D(18,3,9,11) -162.9243 -DE/DX = 0.0 ! ! D48 D(18,3,9,12) 76.4577 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) 56.5262 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 173.0818 -DE/DX = 0.0 ! ! D51 D(7,3,15,16) 178.4082 -DE/DX = 0.0 ! ! D52 D(7,3,15,17) -65.0362 -DE/DX = 0.0 ! ! D53 D(9,3,15,16) -64.8982 -DE/DX = 0.0 ! ! D54 D(9,3,15,17) 51.6574 -DE/DX = 0.0 ! ! D55 D(15,7,18,3) -44.4888 -DE/DX = 0.0 ! ! D56 D(3,9,10,17) 45.5471 -DE/DX = 0.0 ! ! D57 D(11,9,10,17) 161.2683 -DE/DX = 0.0 ! ! D58 D(12,9,10,17) -80.0199 -DE/DX = 0.0 ! ! D59 D(3,9,12,2) -0.0085 -DE/DX = 0.0 ! ! D60 D(3,9,12,13) -123.7683 -DE/DX = 0.0 ! ! D61 D(3,9,12,14) 119.6915 -DE/DX = 0.0 ! ! D62 D(10,9,12,2) 123.7498 -DE/DX = 0.0 ! ! D63 D(10,9,12,13) -0.0099 -DE/DX = 0.0 ! ! D64 D(10,9,12,14) -116.5502 -DE/DX = 0.0 ! ! D65 D(11,9,12,2) -119.7105 -DE/DX = 0.0 ! ! D66 D(11,9,12,13) 116.5297 -DE/DX = 0.0 ! ! D67 D(11,9,12,14) -0.0105 -DE/DX = 0.0 ! ! D68 D(9,10,17,15) -4.6488 -DE/DX = 0.0 ! ! D69 D(9,10,17,21) 102.4376 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) -0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.1847 -DE/DX = 0.0 ! ! D72 D(3,15,16,20) 115.1473 -DE/DX = 0.0 ! ! D73 D(17,15,16,2) -115.1535 -DE/DX = 0.0 ! ! D74 D(17,15,16,19) 143.6649 -DE/DX = 0.0 ! ! D75 D(17,15,16,20) -0.003 -DE/DX = 0.0 ! ! D76 D(18,15,16,2) 101.1708 -DE/DX = 0.0 ! ! D77 D(18,15,16,19) -0.0108 -DE/DX = 0.0 ! ! D78 D(18,15,16,20) -143.6788 -DE/DX = 0.0 ! ! D79 D(3,15,17,10) -22.9984 -DE/DX = 0.0 ! ! D80 D(3,15,17,21) -109.4254 -DE/DX = 0.0 ! ! D81 D(16,15,17,10) 92.1045 -DE/DX = 0.0 ! ! D82 D(16,15,17,21) 5.6775 -DE/DX = 0.0 ! ! D83 D(18,15,17,10) -119.1087 -DE/DX = 0.0 ! ! D84 D(18,15,17,21) 154.4643 -DE/DX = 0.0 ! ! D85 D(16,15,18,7) -128.3766 -DE/DX = 0.0 ! ! D86 D(17,15,18,7) 89.5356 -DE/DX = 0.0 ! ! D87 D(2,16,20,21) 109.4307 -DE/DX = 0.0 ! ! D88 D(15,16,20,21) -5.6726 -DE/DX = 0.0 ! ! D89 D(19,16,20,21) -154.4526 -DE/DX = 0.0 ! ! D90 D(10,17,21,20) -94.5918 -DE/DX = 0.0 ! ! D91 D(10,17,21,22) 24.9031 -DE/DX = 0.0 ! ! D92 D(10,17,21,23) 146.0887 -DE/DX = 0.0 ! ! D93 D(15,17,21,20) -9.0872 -DE/DX = 0.0 ! ! D94 D(15,17,21,22) 110.4078 -DE/DX = 0.0 ! ! D95 D(15,17,21,23) -128.4066 -DE/DX = 0.0 ! ! D96 D(16,20,21,17) 9.0854 -DE/DX = 0.0 ! ! D97 D(16,20,21,22) -110.4105 -DE/DX = 0.0 ! ! 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 36 minutes 37.4 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 18 17:36:40 2017.