Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040964/Gau-83937.inp" -scrdir="/home/scan-user-1/run/10040964/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 83945. 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 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.489876.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0231 0.70414 -0.70206 H 2.61756 1.24998 -1.42775 C 2.02371 -0.7022 -0.70298 H 2.61851 -1.24654 -1.42954 C 1.09481 -1.35478 0.1002 H 0.93559 -2.42856 0.00646 C 1.09334 1.35483 0.10179 H 0.93361 2.42871 0.00969 C -0.62821 -0.69985 -0.99683 H -0.36774 -1.41558 -1.75317 C -0.6283 0.701 -0.99583 H -0.36844 1.41758 -1.75167 C 0.70272 0.7695 1.43491 H 1.42128 1.14118 2.19511 H -0.28884 1.15866 1.74207 C 0.70357 -0.77147 1.43399 H 1.42262 -1.14324 2.1937 H -0.28753 -1.16211 1.74071 O -1.69759 1.16491 -0.1981 O -1.69706 -1.16514 -0.19949 C -2.36114 -0.00058 0.35929 H -2.21776 -0.00121 1.44745 H -3.40321 -0.0006 0.01272 Add virtual bond connecting atoms C9 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H15 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H18 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3906 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.145 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,11) 2.1439 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.27 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.2715 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1489 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1546 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.9409 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1462 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9438 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.1551 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.6903 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 95.618 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 120.187 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 98.0204 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.8061 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 97.2323 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.6839 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 95.639 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 120.1809 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 98.0236 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 114.8 calculate D2E/DX2 analytically ! ! A18 A(11,7,13) 97.2533 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 87.8139 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.7588 calculate D2E/DX2 analytically ! ! A21 A(5,9,20) 102.6262 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 131.8598 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 111.2091 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 109.208 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 107.7755 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 87.8513 calculate D2E/DX2 analytically ! ! A27 A(7,11,19) 102.6279 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 131.8384 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 109.2016 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 111.2042 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 107.9304 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 109.9068 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 112.8063 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7645 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.564 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5916 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.0051 calculate D2E/DX2 analytically ! ! A38 A(5,16,13) 112.8073 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 107.9284 calculate D2E/DX2 analytically ! ! A40 A(5,16,18) 109.907 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.5624 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.592 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7665 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 122.9501 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 107.4018 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.4021 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.672 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7395 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7381 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9022 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.4638 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 103.8506 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 103.8455 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0116 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.175 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.1473 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.016 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.7787 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 103.5865 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -154.6315 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -169.2763 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -66.4685 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,13) 35.3135 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 169.2467 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 66.4544 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -35.2914 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -0.8124 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -103.6047 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) 154.6495 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 75.296 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -58.2537 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,20) -173.4528 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -46.8303 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 179.62 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,20) 64.4208 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -163.2519 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) 63.1984 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,20) -52.0007 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,13) 33.6275 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,17) -87.5587 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,18) 157.55 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,13) -169.5407 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,17) 69.2731 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,18) -45.6182 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,13) -67.2076 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,17) 171.6061 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,18) 56.7149 calculate D2E/DX2 analytically ! ! D35 D(1,7,11,9) 58.2731 calculate D2E/DX2 analytically ! ! D36 D(1,7,11,12) -75.2729 calculate D2E/DX2 analytically ! ! D37 D(1,7,11,19) 173.4725 calculate D2E/DX2 analytically ! ! D38 D(8,7,11,9) -179.6017 calculate D2E/DX2 analytically ! ! D39 D(8,7,11,12) 46.8522 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,19) -64.4024 calculate D2E/DX2 analytically ! ! D41 D(13,7,11,9) -63.1812 calculate D2E/DX2 analytically ! ! D42 D(13,7,11,12) 163.2728 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,19) 52.0181 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,14) 87.5575 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) -157.5526 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,16) -33.6315 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,14) -69.2254 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 45.6644 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,16) 169.5855 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,14) -171.5712 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -56.6813 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,16) 67.2398 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,7) -0.0116 calculate D2E/DX2 analytically ! ! D54 D(5,9,11,12) 103.5319 calculate D2E/DX2 analytically ! ! D55 D(5,9,11,19) -110.7901 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,7) -103.496 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) 0.0475 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 145.7255 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,7) 110.7597 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -145.6968 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) -0.0188 calculate D2E/DX2 analytically ! ! D62 D(5,9,20,21) 112.0758 calculate D2E/DX2 analytically ! ! D63 D(10,9,20,21) -155.3452 calculate D2E/DX2 analytically ! ! D64 D(11,9,20,21) -2.0687 calculate D2E/DX2 analytically ! ! D65 D(7,11,19,21) -112.063 calculate D2E/DX2 analytically ! ! D66 D(9,11,19,21) 2.0986 calculate D2E/DX2 analytically ! ! D67 D(12,11,19,21) 155.3174 calculate D2E/DX2 analytically ! ! D68 D(7,13,15,22) 98.6319 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -145.1077 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -26.5686 calculate D2E/DX2 analytically ! ! D71 D(7,13,16,5) -0.001 calculate D2E/DX2 analytically ! ! D72 D(7,13,16,17) 120.252 calculate D2E/DX2 analytically ! ! D73 D(7,13,16,18) -123.5451 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,5) -120.257 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.004 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1989 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,5) 123.5417 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2053 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0024 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 29.1409 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -69.2821 calculate D2E/DX2 analytically ! ! D82 D(5,16,18,22) -98.6661 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 26.5362 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 145.0746 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -29.1229 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 69.3087 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -3.302 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) 113.8087 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) -119.5231 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2908 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -113.8208 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 119.5119 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.1464 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -89.6606 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 89.6382 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.124 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.2546 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.2312 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 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085341 0.000000 3 C 1.406339 2.165406 0.000000 4 H 2.165387 2.496525 1.085354 0.000000 5 C 2.396766 3.382042 1.390616 2.161831 0.000000 6 H 3.390942 4.291585 2.160470 2.508290 1.089562 7 C 1.390694 2.161884 2.396795 3.382052 2.709613 8 H 2.160497 2.508259 3.390995 4.291596 3.788005 9 C 3.014554 3.810851 2.668152 3.320744 2.145039 10 H 3.363659 4.015367 2.707553 3.008490 2.361720 11 C 2.667630 3.320175 3.014611 3.810880 2.897688 12 H 2.707430 3.008195 3.363867 4.015370 3.640943 13 C 2.512831 3.477406 2.912302 3.992468 2.539241 14 H 2.991113 3.816813 3.487103 4.502519 3.274910 15 H 3.394911 4.301545 3.845641 4.929181 3.305691 16 C 2.912261 3.992392 2.512803 3.477425 1.507412 17 H 3.486946 4.502260 2.991084 3.816901 2.129543 18 H 3.845651 4.929193 3.394846 4.301482 2.153894 19 O 3.782832 4.487740 4.193929 5.095120 3.772963 20 O 4.193615 5.094844 3.783116 4.488192 2.814305 21 C 4.565600 5.435526 4.565919 5.435929 3.720829 22 H 4.806542 5.763042 4.806852 5.763464 3.823658 23 H 5.518373 6.315745 5.518688 6.316141 4.698254 6 7 8 9 10 6 H 0.000000 7 C 3.787882 0.000000 8 H 4.857275 1.089592 0.000000 9 C 2.537818 2.896963 3.638714 0.000000 10 H 2.412697 3.640170 4.424908 1.073400 0.000000 11 C 3.639298 2.143898 2.536853 1.400845 2.263047 12 H 4.425416 2.361361 2.412491 2.262907 2.833162 13 C 3.510312 1.507457 2.199442 3.137466 4.010530 14 H 4.215343 2.129601 2.582948 4.216426 5.032551 15 H 4.168899 2.153934 2.471545 3.327276 4.341621 16 C 2.199452 2.539264 3.510374 2.772656 3.423531 17 H 2.583263 3.274891 4.215196 3.818633 4.342506 18 H 2.471344 3.305737 4.169128 2.797118 3.503985 19 O 4.459649 2.813409 2.926357 2.293213 3.293278 20 O 2.927376 3.771917 4.458691 1.412334 2.060040 21 C 4.109506 3.719799 4.108413 2.308911 3.230850 22 H 4.232272 3.822703 4.231170 2.998208 3.958161 23 H 4.971942 4.697243 4.970871 3.034590 3.786111 11 12 13 14 15 11 C 0.000000 12 H 1.073451 0.000000 13 C 2.772149 3.423692 0.000000 14 H 3.817938 4.342414 1.110128 0.000000 15 H 2.796567 3.504220 1.108593 1.769201 0.000000 16 C 3.137845 4.011178 1.540975 2.180059 2.192082 17 H 4.216704 5.033052 2.180045 2.284421 2.903759 18 H 3.328059 4.342586 2.192083 2.903733 2.320774 19 O 1.412432 2.060107 2.929936 3.931330 2.397677 20 O 2.293224 3.293160 3.488986 4.558209 3.339576 21 C 2.308963 3.230813 3.337249 4.356674 2.747793 22 H 2.998185 3.958192 3.020489 3.886734 2.269988 23 H 3.034724 3.786041 4.412972 5.416846 3.746177 16 17 18 19 20 16 C 0.000000 17 H 1.110137 0.000000 18 H 1.108587 1.769227 0.000000 19 O 3.489819 4.558939 3.340996 0.000000 20 O 2.930232 3.931952 2.398159 2.330041 0.000000 21 C 3.337925 4.357477 2.749066 1.452358 1.452385 22 H 3.021209 3.887610 2.271453 2.082842 2.082849 23 H 4.413605 5.417649 3.747335 2.076536 2.076560 21 22 23 21 C 0.000000 22 H 1.097568 0.000000 23 H 1.098185 1.861111 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 2.023104 0.704138 -0.702055 2 1 0 2.617563 1.249983 -1.427753 3 6 0 2.023709 -0.702201 -0.702979 4 1 0 2.618513 -1.246541 -1.429543 5 6 0 1.094806 -1.354778 0.100200 6 1 0 0.935590 -2.428561 0.006464 7 6 0 1.093339 1.354834 0.101786 8 1 0 0.933607 2.428713 0.009693 9 6 0 -0.628212 -0.699846 -0.996825 10 1 0 -0.367739 -1.415584 -1.753172 11 6 0 -0.628299 0.700999 -0.995831 12 1 0 -0.368443 1.417578 -1.751666 13 6 0 0.702717 0.769500 1.434912 14 1 0 1.421283 1.141179 2.195110 15 1 0 -0.288840 1.158662 1.742069 16 6 0 0.703573 -0.771474 1.433986 17 1 0 1.422618 -1.143241 2.193701 18 1 0 -0.287531 -1.162111 1.740713 19 8 0 -1.697587 1.164906 -0.198098 20 8 0 -1.697064 -1.165135 -0.199487 21 6 0 -2.361144 -0.000579 0.359288 22 1 0 -2.217764 -0.001207 1.447450 23 1 0 -3.403210 -0.000602 0.012720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999851 1.0978449 1.0232382 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 660.4955089696 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= 8.06D-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=164758057. 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) = -500.481856975 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 5.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.77D-09. 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 -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22880 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47589 0.49326 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83403 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89602 0.91403 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01479 1.02672 Alpha virt. eigenvalues -- 1.03804 1.09771 1.09868 1.12961 1.18738 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23681 1.28178 1.29237 Alpha virt. eigenvalues -- 1.37840 1.37970 1.42825 1.44451 1.45095 Alpha virt. eigenvalues -- 1.48258 1.50279 1.51876 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64714 1.66554 1.71393 1.73665 1.77194 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85594 1.86274 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96922 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00543 2.02754 2.03240 2.05746 2.10418 Alpha virt. eigenvalues -- 2.12867 2.15876 2.16378 2.21808 2.24016 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30433 2.31429 2.32077 Alpha virt. eigenvalues -- 2.38539 2.40981 2.41149 2.44511 2.45770 Alpha virt. eigenvalues -- 2.48410 2.52541 2.54765 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69129 2.69858 2.70414 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84922 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14235 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37385 4.41239 4.46803 Alpha virt. eigenvalues -- 4.51208 4.67788 4.94105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926927 0.368708 0.551158 -0.050680 -0.044521 0.007152 2 H 0.368708 0.622232 -0.050666 -0.007451 0.006254 -0.000136 3 C 0.551158 -0.050666 4.926531 0.368702 0.511457 -0.041435 4 H -0.050680 -0.007451 0.368702 0.622246 -0.053713 -0.007465 5 C -0.044521 0.006254 0.511457 -0.053713 5.029661 0.363145 6 H 0.007152 -0.000136 -0.041435 -0.007465 0.363145 0.610282 7 C 0.511274 -0.053712 -0.044470 0.006254 -0.023854 0.000206 8 H -0.041425 -0.007465 0.007153 -0.000136 0.000207 -0.000004 9 C -0.033026 -0.000002 -0.034373 0.001184 0.159063 -0.014269 10 H 0.002523 0.000003 -0.006342 0.000551 -0.031290 -0.001367 11 C -0.034532 0.001182 -0.032983 -0.000001 -0.011939 0.001866 12 H -0.006347 0.000554 0.002516 0.000003 0.001796 -0.000049 13 C -0.021547 0.005456 -0.030726 -0.000188 -0.035371 0.005445 14 H -0.006114 -0.000043 0.002114 0.000006 0.002047 -0.000125 15 H 0.003920 -0.000192 0.000942 0.000016 0.001754 -0.000175 16 C -0.030719 -0.000187 -0.021573 0.005456 0.375318 -0.050003 17 H 0.002114 0.000006 -0.006117 -0.000043 -0.038360 -0.000806 18 H 0.000943 0.000016 0.003918 -0.000192 -0.033993 -0.000706 19 O 0.001076 -0.000032 0.000992 0.000002 -0.000629 -0.000023 20 O 0.000994 0.000002 0.001069 -0.000032 -0.021066 0.001400 21 C -0.000148 0.000000 -0.000148 0.000000 0.000315 -0.000093 22 H -0.000070 0.000000 -0.000070 0.000000 0.000908 0.000011 23 H 0.000013 0.000000 0.000013 0.000000 -0.000132 0.000001 7 8 9 10 11 12 1 C 0.511274 -0.041425 -0.033026 0.002523 -0.034532 -0.006347 2 H -0.053712 -0.007465 -0.000002 0.000003 0.001182 0.000554 3 C -0.044470 0.007153 -0.034373 -0.006342 -0.032983 0.002516 4 H 0.006254 -0.000136 0.001184 0.000551 -0.000001 0.000003 5 C -0.023854 0.000207 0.159063 -0.031290 -0.011939 0.001796 6 H 0.000206 -0.000004 -0.014269 -0.001367 0.001866 -0.000049 7 C 5.029789 0.363138 -0.011964 0.001796 0.159218 -0.031360 8 H 0.363138 0.610284 0.001873 -0.000049 -0.014299 -0.001375 9 C -0.011964 0.001873 4.956409 0.382446 0.452974 -0.039908 10 H 0.001796 -0.000049 0.382446 0.551209 -0.039911 -0.001043 11 C 0.159218 -0.014299 0.452974 -0.039911 4.956536 0.382447 12 H -0.031360 -0.001375 -0.039908 -0.001043 0.382447 0.551305 13 C 0.375271 -0.049997 -0.018650 0.000292 -0.009676 0.001372 14 H -0.038333 -0.000813 0.000377 0.000006 0.002676 -0.000098 15 H -0.034013 -0.000700 0.001401 -0.000069 -0.012446 0.000687 16 C -0.035368 0.005445 -0.009631 0.001364 -0.018619 0.000291 17 H 0.002050 -0.000125 0.002672 -0.000098 0.000376 0.000006 18 H 0.001752 -0.000175 -0.012445 0.000685 0.001400 -0.000069 19 O -0.021096 0.001403 -0.032238 0.002415 0.209137 -0.037956 20 O -0.000634 -0.000023 0.209200 -0.037954 -0.032255 0.002415 21 C 0.000313 -0.000094 -0.052130 0.005573 -0.052122 0.005571 22 H 0.000911 0.000011 0.005202 -0.000368 0.005195 -0.000368 23 H -0.000132 0.000001 0.003051 0.000110 0.003057 0.000111 13 14 15 16 17 18 1 C -0.021547 -0.006114 0.003920 -0.030719 0.002114 0.000943 2 H 0.005456 -0.000043 -0.000192 -0.000187 0.000006 0.000016 3 C -0.030726 0.002114 0.000942 -0.021573 -0.006117 0.003918 4 H -0.000188 0.000006 0.000016 0.005456 -0.000043 -0.000192 5 C -0.035371 0.002047 0.001754 0.375318 -0.038360 -0.033993 6 H 0.005445 -0.000125 -0.000175 -0.050003 -0.000806 -0.000706 7 C 0.375271 -0.038333 -0.034013 -0.035368 0.002050 0.001752 8 H -0.049997 -0.000813 -0.000700 0.005445 -0.000125 -0.000175 9 C -0.018650 0.000377 0.001401 -0.009631 0.002672 -0.012445 10 H 0.000292 0.000006 -0.000069 0.001364 -0.000098 0.000685 11 C -0.009676 0.002676 -0.012446 -0.018619 0.000376 0.001400 12 H 0.001372 -0.000098 0.000687 0.000291 0.000006 -0.000069 13 C 5.061586 0.372519 0.352013 0.339163 -0.032931 -0.030474 14 H 0.372519 0.604303 -0.040768 -0.032917 -0.013180 0.004662 15 H 0.352013 -0.040768 0.608725 -0.030489 0.004664 -0.014024 16 C 0.339163 -0.032917 -0.030489 5.061462 0.372533 0.352026 17 H -0.032931 -0.013180 0.004664 0.372533 0.604334 -0.040775 18 H -0.030474 0.004662 -0.014024 0.352026 -0.040775 0.608693 19 O -0.007169 0.000097 0.016353 0.001084 -0.000035 -0.000046 20 O 0.001091 -0.000035 -0.000048 -0.007156 0.000097 0.016345 21 C -0.000421 -0.000022 -0.000782 -0.000423 -0.000022 -0.000778 22 H 0.000553 0.000047 -0.001633 0.000554 0.000047 -0.001631 23 H 0.000098 -0.000002 0.000317 0.000098 -0.000002 0.000315 19 20 21 22 23 1 C 0.001076 0.000994 -0.000148 -0.000070 0.000013 2 H -0.000032 0.000002 0.000000 0.000000 0.000000 3 C 0.000992 0.001069 -0.000148 -0.000070 0.000013 4 H 0.000002 -0.000032 0.000000 0.000000 0.000000 5 C -0.000629 -0.021066 0.000315 0.000908 -0.000132 6 H -0.000023 0.001400 -0.000093 0.000011 0.000001 7 C -0.021096 -0.000634 0.000313 0.000911 -0.000132 8 H 0.001403 -0.000023 -0.000094 0.000011 0.000001 9 C -0.032238 0.209200 -0.052130 0.005202 0.003051 10 H 0.002415 -0.037954 0.005573 -0.000368 0.000110 11 C 0.209137 -0.032255 -0.052122 0.005195 0.003057 12 H -0.037956 0.002415 0.005571 -0.000368 0.000111 13 C -0.007169 0.001091 -0.000421 0.000553 0.000098 14 H 0.000097 -0.000035 -0.000022 0.000047 -0.000002 15 H 0.016353 -0.000048 -0.000782 -0.001633 0.000317 16 C 0.001084 -0.007156 -0.000423 0.000554 0.000098 17 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 18 H -0.000046 0.016345 -0.000778 -0.001631 0.000315 19 O 8.238562 -0.040237 0.246452 -0.047758 -0.037517 20 O -0.040237 8.238440 0.246430 -0.047747 -0.037514 21 C 0.246452 0.246430 4.680551 0.357215 0.364837 22 H -0.047758 -0.047747 0.357215 0.641558 -0.062045 23 H -0.037517 -0.037514 0.364837 -0.062045 0.610332 Mulliken charges: 1 1 C -0.107673 2 H 0.115474 3 C -0.107663 4 H 0.115482 5 C -0.157057 6 H 0.127149 7 C -0.157037 8 H 0.127167 9 C 0.082784 10 H 0.169517 11 C 0.082718 12 H 0.169498 13 C -0.277712 14 H 0.143595 15 H 0.144548 16 C -0.277709 17 H 0.143596 18 H 0.144552 19 O -0.492838 20 O -0.492784 21 C 0.199924 22 H 0.149478 23 H 0.154991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007801 3 C 0.007819 5 C -0.029908 7 C -0.029870 9 C 0.252301 11 C 0.252216 13 C 0.010432 16 C 0.010438 19 O -0.492838 20 O -0.492784 21 C 0.504393 APT charges: 1 1 C -0.484411 2 H 0.584548 3 C -0.484195 4 H 0.584560 5 C -0.592877 6 H 0.460184 7 C -0.593005 8 H 0.460202 9 C -0.365222 10 H 0.517990 11 C -0.365220 12 H 0.518020 13 C -0.861163 14 H 0.546142 15 H 0.334932 16 C -0.861313 17 H 0.546153 18 H 0.334993 19 O -0.345557 20 O -0.345449 21 C -0.539779 22 H 0.319796 23 H 0.630671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100137 3 C 0.100365 5 C -0.132693 7 C -0.132802 9 C 0.152768 11 C 0.152800 13 C 0.019911 16 C 0.019832 19 O -0.345557 20 O -0.345449 21 C 0.410688 Electronic spatial extent (au): = 1390.8123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3099 Y= -0.0002 Z= -0.2095 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8599 YY= -66.1587 ZZ= -61.7274 XY= 0.0020 XZ= -2.6013 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= -1.5767 ZZ= 2.8546 XY= 0.0020 XZ= -2.6013 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8747 YYY= 0.0106 ZZZ= -2.9524 XYY= 5.2676 XXY= -0.0122 XXZ= 1.4986 XZZ= -3.9417 YZZ= -0.0048 YYZ= -5.0913 XYZ= 0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5377 YYYY= -454.7169 ZZZZ= -407.1705 XXXY= 0.0268 XXXZ= -19.5309 YYYX= -0.0005 YYYZ= -0.0025 ZZZX= 0.3747 ZZZY= 0.0204 XXYY= -253.5404 XXZZ= -216.4272 YYZZ= -137.9524 XXYZ= -0.0151 YYXZ= -3.5033 ZZXY= -0.0030 N-N= 6.604955089696D+02 E-N=-2.486045002185D+03 KE= 4.958095278987D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 0.015 175.144 -1.189 0.015 128.428 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 0.018780940 -0.018671401 0.000420963 2 1 -0.000351738 0.000823667 -0.002245131 3 6 0.018754146 0.018706984 0.000415136 4 1 -0.000351304 -0.000820770 -0.002238376 5 6 -0.019825459 0.001087791 -0.007021695 6 1 0.004475704 -0.000267715 0.000206207 7 6 -0.019798070 -0.001091486 -0.007032006 8 1 0.004469963 0.000251526 0.000205103 9 6 -0.001339176 -0.021253758 0.022379082 10 1 -0.003585582 0.005363932 -0.009571336 11 6 -0.001347191 0.021234269 0.022378972 12 1 -0.003594655 -0.005364933 -0.009554857 13 6 -0.000893511 0.008972850 0.012543434 14 1 -0.004648893 -0.001710009 -0.004550450 15 1 0.008487010 -0.000232214 -0.003090422 16 6 -0.000879596 -0.008987819 0.012532656 17 1 -0.004657032 0.001707852 -0.004542620 18 1 0.008475306 0.000248925 -0.003089763 19 8 -0.007533176 -0.017451269 -0.001543600 20 8 -0.007556096 0.017446003 -0.001515038 21 6 0.021050940 0.000018752 -0.021560819 22 1 -0.007461326 -0.000004497 -0.001842429 23 1 -0.000671206 -0.000006681 0.008316988 ------------------------------------------------------------------- Cartesian Forces: Max 0.022379082 RMS 0.010079717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015340313 RMS 0.003645884 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18885 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40718 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D60 D67 1 -0.55225 -0.55189 -0.18644 0.18643 -0.13884 D63 R13 D54 D56 D7 1 0.13877 0.13839 0.11766 -0.11763 0.11477 RFO step: Lambda0=4.436026517D-03 Lambda=-1.42294883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190993 RMS(Int)= 0.00050426 Iteration 2 RMS(Cart)= 0.00052631 RMS(Int)= 0.00021448 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R2 2.65760 -0.01366 0.00000 -0.00167 -0.00220 2.65540 R3 2.62803 0.01532 0.00000 -0.00360 -0.00385 2.62418 R4 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R5 2.62788 0.01534 0.00000 -0.00354 -0.00379 2.62410 R6 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R7 4.05354 0.00078 0.00000 0.17491 0.17507 4.22861 R8 2.84860 0.00304 0.00000 0.00835 0.00848 2.85707 R9 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R10 4.05138 0.00079 0.00000 0.17529 0.17546 4.22684 R11 2.84868 0.00304 0.00000 0.00832 0.00845 2.85713 R12 2.02843 0.00230 0.00000 0.00380 0.00380 2.03224 R13 2.64721 0.00407 0.00000 -0.01755 -0.01700 2.63021 R14 2.66892 -0.00856 0.00000 -0.02607 -0.02627 2.64266 R15 2.02853 0.00228 0.00000 0.00376 0.00376 2.03228 R16 2.66911 -0.00857 0.00000 -0.02614 -0.02634 2.64277 R17 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R18 2.09494 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R19 2.91202 0.00339 0.00000 0.02076 0.02068 2.93270 R20 4.28966 0.00203 0.00000 0.05777 0.05783 4.34749 R21 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08329 R22 2.09493 -0.00748 0.00000 -0.01616 -0.01601 2.07892 R23 4.29242 0.00202 0.00000 0.05753 0.05759 4.35002 R24 2.74456 -0.01321 0.00000 -0.03746 -0.03751 2.70705 R25 2.74461 -0.01322 0.00000 -0.03747 -0.03752 2.70709 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R27 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 A1 2.09699 -0.00005 0.00000 -0.00222 -0.00237 2.09462 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A3 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A4 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A5 2.05851 -0.00022 0.00000 0.00589 0.00566 2.06416 A6 2.11456 -0.00009 0.00000 -0.00849 -0.00858 2.10598 A7 2.10644 -0.00134 0.00000 -0.01239 -0.01281 2.09363 A8 1.66885 0.00668 0.00000 0.03130 0.03107 1.69992 A9 2.09766 -0.00052 0.00000 0.00063 0.00113 2.09879 A10 1.71078 0.00004 0.00000 0.00507 0.00557 1.71635 A11 2.00374 0.00024 0.00000 0.01005 0.01000 2.01374 A12 1.69702 -0.00309 0.00000 -0.03396 -0.03403 1.66300 A13 2.10633 -0.00135 0.00000 -0.01236 -0.01278 2.09355 A14 1.66921 0.00669 0.00000 0.03125 0.03102 1.70024 A15 2.09755 -0.00051 0.00000 0.00066 0.00116 2.09872 A16 1.71083 0.00004 0.00000 0.00500 0.00551 1.71634 A17 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A18 1.69739 -0.00309 0.00000 -0.03403 -0.03410 1.66329 A19 1.53264 0.00303 0.00000 0.00500 0.00433 1.53698 A20 1.88075 -0.00063 0.00000 -0.00866 -0.00860 1.87214 A21 1.79117 0.00538 0.00000 0.01999 0.01983 1.81100 A22 2.30139 -0.00511 0.00000 -0.03766 -0.03745 2.26394 A23 1.94096 0.00391 0.00000 0.03390 0.03380 1.97477 A24 1.90604 -0.00242 0.00000 -0.00155 -0.00171 1.90433 A25 1.88104 -0.00063 0.00000 -0.00870 -0.00865 1.87239 A26 1.53329 0.00303 0.00000 0.00490 0.00423 1.53753 A27 1.79120 0.00539 0.00000 0.01994 0.01978 1.81098 A28 2.30101 -0.00510 0.00000 -0.03755 -0.03734 2.26367 A29 1.90593 -0.00243 0.00000 -0.00154 -0.00169 1.90424 A30 1.94088 0.00390 0.00000 0.03388 0.03378 1.97466 A31 1.88374 0.00037 0.00000 -0.00510 -0.00514 1.87860 A32 1.91824 -0.00015 0.00000 0.00339 0.00378 1.92201 A33 1.96884 -0.00115 0.00000 -0.00093 -0.00129 1.96755 A34 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84411 A35 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90924 A36 1.93019 0.00093 0.00000 0.00722 0.00704 1.93722 A37 2.14684 -0.00066 0.00000 0.00472 0.00486 2.15170 A38 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.88371 0.00038 0.00000 -0.00507 -0.00511 1.87860 A40 1.91824 -0.00015 0.00000 0.00337 0.00376 1.92200 A41 1.91222 0.00039 0.00000 -0.00330 -0.00301 1.90921 A42 1.93019 0.00093 0.00000 0.00724 0.00705 1.93725 A43 1.84597 -0.00035 0.00000 -0.00172 -0.00184 1.84413 A44 2.14588 -0.00067 0.00000 0.00479 0.00493 2.15081 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00454 -0.00453 1.86999 A47 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A48 1.89786 -0.00031 0.00000 0.00782 0.00758 1.90545 A49 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A50 1.89784 -0.00030 0.00000 0.00784 0.00760 1.90544 A51 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A52 2.02288 -0.00537 0.00000 -0.05675 -0.05655 1.96632 A53 1.07275 -0.00008 0.00000 -0.00574 -0.00593 1.06682 A54 1.81253 -0.00011 0.00000 -0.00103 -0.00105 1.81148 A55 1.81245 -0.00011 0.00000 -0.00105 -0.00107 1.81138 D1 -0.00020 0.00000 0.00000 0.00008 0.00007 -0.00013 D2 -2.97011 0.00234 0.00000 0.03191 0.03217 -2.93794 D3 2.96963 -0.00233 0.00000 -0.03180 -0.03207 2.93756 D4 -0.00028 0.00000 0.00000 0.00003 0.00003 -0.00025 D5 0.01359 -0.00297 0.00000 -0.04307 -0.04295 -0.02935 D6 1.80793 0.00098 0.00000 -0.02034 -0.02020 1.78773 D7 -2.69883 0.00133 0.00000 -0.04107 -0.04105 -2.73988 D8 -2.95443 -0.00061 0.00000 -0.01153 -0.01123 -2.96566 D9 -1.16009 0.00334 0.00000 0.01121 0.01151 -1.14858 D10 0.61634 0.00369 0.00000 -0.00952 -0.00934 0.60699 D11 2.95391 0.00062 0.00000 0.01171 0.01141 2.96533 D12 1.15985 -0.00333 0.00000 -0.01114 -0.01144 1.14840 D13 -0.61595 -0.00369 0.00000 0.00948 0.00930 -0.60665 D14 -0.01418 0.00297 0.00000 0.04320 0.04307 0.02889 D15 -1.80824 -0.00098 0.00000 0.02036 0.02022 -1.78803 D16 2.69914 -0.00134 0.00000 0.04098 0.04097 2.74011 D17 1.31416 -0.00196 0.00000 -0.02339 -0.02345 1.29071 D18 -1.01672 0.00249 0.00000 0.01743 0.01718 -0.99954 D19 -3.02732 0.00299 0.00000 0.01344 0.01350 -3.01383 D20 -0.81734 -0.00211 0.00000 -0.01880 -0.01892 -0.83627 D21 3.13496 0.00234 0.00000 0.02202 0.02171 -3.12652 D22 1.12436 0.00284 0.00000 0.01803 0.01802 1.14238 D23 -2.84928 -0.00168 0.00000 -0.02275 -0.02296 -2.87224 D24 1.10302 0.00276 0.00000 0.01806 0.01767 1.12069 D25 -0.90758 0.00326 0.00000 0.01408 0.01399 -0.89360 D26 0.58691 0.00322 0.00000 -0.01126 -0.01108 0.57583 D27 -1.52819 0.00320 0.00000 -0.00304 -0.00300 -1.53119 D28 2.74977 0.00349 0.00000 0.00001 0.00002 2.74979 D29 -2.95904 -0.00120 0.00000 -0.01848 -0.01833 -2.97737 D30 1.20904 -0.00123 0.00000 -0.01026 -0.01025 1.19879 D31 -0.79619 -0.00094 0.00000 -0.00720 -0.00723 -0.80342 D32 -1.17299 -0.00265 0.00000 -0.02746 -0.02703 -1.20003 D33 2.99509 -0.00267 0.00000 -0.01924 -0.01896 2.97613 D34 0.98986 -0.00238 0.00000 -0.01619 -0.01593 0.97393 D35 1.01706 -0.00248 0.00000 -0.01740 -0.01715 0.99991 D36 -1.31376 0.00196 0.00000 0.02337 0.02343 -1.29033 D37 3.02767 -0.00298 0.00000 -0.01343 -0.01348 3.01418 D38 -3.13464 -0.00233 0.00000 -0.02198 -0.02167 3.12688 D39 0.81773 0.00211 0.00000 0.01879 0.01891 0.83664 D40 -1.12403 -0.00283 0.00000 -0.01800 -0.01800 -1.14203 D41 -1.10272 -0.00276 0.00000 -0.01804 -0.01765 -1.12037 D42 2.84965 0.00168 0.00000 0.02273 0.02293 2.87258 D43 0.90789 -0.00326 0.00000 -0.01407 -0.01398 0.89391 D44 1.52817 -0.00320 0.00000 0.00304 0.00300 1.53117 D45 -2.74981 -0.00349 0.00000 0.00000 -0.00001 -2.74983 D46 -0.58698 -0.00322 0.00000 0.01127 0.01109 -0.57589 D47 -1.20821 0.00123 0.00000 0.01006 0.01006 -1.19816 D48 0.79699 0.00094 0.00000 0.00702 0.00704 0.80403 D49 2.95983 0.00120 0.00000 0.01829 0.01814 2.97797 D50 -2.99448 0.00267 0.00000 0.01914 0.01886 -2.97562 D51 -0.98927 0.00238 0.00000 0.01610 0.01585 -0.97343 D52 1.17356 0.00265 0.00000 0.02737 0.02695 1.20050 D53 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D54 1.80697 0.00098 0.00000 -0.02206 -0.02175 1.78522 D55 -1.93365 -0.00478 0.00000 -0.01810 -0.01785 -1.95150 D56 -1.80635 -0.00098 0.00000 0.02190 0.02159 -1.78475 D57 0.00083 0.00000 0.00000 -0.00017 -0.00017 0.00066 D58 2.54339 -0.00576 0.00000 0.00379 0.00373 2.54712 D59 1.93312 0.00479 0.00000 0.01819 0.01794 1.95106 D60 -2.54289 0.00576 0.00000 -0.00388 -0.00382 -2.54671 D61 -0.00033 0.00000 0.00000 0.00008 0.00008 -0.00025 D62 1.95609 0.00009 0.00000 -0.01350 -0.01347 1.94262 D63 -2.71129 0.00651 0.00000 0.00816 0.00841 -2.70287 D64 -0.03611 -0.00082 0.00000 -0.01270 -0.01262 -0.04872 D65 -1.95587 -0.00009 0.00000 0.01344 0.01341 -1.94245 D66 0.03663 0.00082 0.00000 0.01258 0.01250 0.04913 D67 2.71080 -0.00651 0.00000 -0.00809 -0.00834 2.70246 D68 1.72145 -0.00040 0.00000 0.02544 0.02546 1.74692 D69 -2.53261 -0.00023 0.00000 0.02022 0.02031 -2.51230 D70 -0.46371 0.00052 0.00000 0.01910 0.01935 -0.44436 D71 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D72 2.09879 -0.00001 0.00000 -0.00934 -0.00939 2.08940 D73 -2.15627 0.00034 0.00000 -0.00919 -0.00934 -2.16561 D74 -2.09888 0.00001 0.00000 0.00935 0.00940 -2.08948 D75 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D76 2.02805 0.00035 0.00000 0.00018 0.00007 2.02813 D77 2.15621 -0.00034 0.00000 0.00919 0.00934 2.16555 D78 -2.02816 -0.00034 0.00000 -0.00015 -0.00005 -2.02821 D79 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D80 0.50861 -0.00079 0.00000 -0.02374 -0.02387 0.48473 D81 -1.20920 -0.00071 0.00000 -0.02209 -0.02219 -1.23139 D82 -1.72205 0.00041 0.00000 -0.02536 -0.02538 -1.74743 D83 0.46314 -0.00052 0.00000 -0.01903 -0.01929 0.44386 D84 2.53203 0.00023 0.00000 -0.02015 -0.02024 2.51178 D85 -0.50829 0.00079 0.00000 0.02371 0.02385 -0.48444 D86 1.20966 0.00071 0.00000 0.02209 0.02219 1.23186 D87 -0.05763 -0.00153 0.00000 -0.02044 -0.02048 -0.07811 D88 1.98634 0.00038 0.00000 -0.00152 -0.00162 1.98472 D89 -2.08607 -0.00575 0.00000 -0.05529 -0.05560 -2.14168 D90 0.05744 0.00152 0.00000 0.02049 0.02052 0.07796 D91 -1.98655 -0.00038 0.00000 0.00158 0.00167 -1.98488 D92 2.08588 0.00575 0.00000 0.05534 0.05565 2.14153 D93 -0.45634 -0.00258 0.00000 -0.01373 -0.01388 -0.47022 D94 -1.56487 -0.00246 0.00000 -0.00743 -0.00738 -1.57226 D95 1.56448 0.00246 0.00000 0.00747 0.00742 1.57191 D96 0.45595 0.00258 0.00000 0.01377 0.01392 0.46987 D97 -2.58753 -0.00006 0.00000 -0.00313 -0.00323 -2.59076 D98 2.58712 0.00006 0.00000 0.00317 0.00327 2.59039 Item Value Threshold Converged? Maximum Force 0.015340 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121781 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-4.921303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072185 0.703582 -0.677417 2 1 0 2.656202 1.248152 -1.415298 3 6 0 2.072755 -0.701595 -0.678363 4 1 0 2.657130 -1.244677 -1.417067 5 6 0 1.135785 -1.360142 0.106906 6 1 0 1.000016 -2.435897 0.004443 7 6 0 1.134426 1.360265 0.108550 8 1 0 0.998051 2.436107 0.007697 9 6 0 -0.689435 -0.695395 -1.003909 10 1 0 -0.418850 -1.381988 -1.786142 11 6 0 -0.689557 0.696453 -1.002968 12 1 0 -0.419545 1.383946 -1.784643 13 6 0 0.709575 0.774987 1.436283 14 1 0 1.412352 1.140905 2.202795 15 1 0 -0.276289 1.168454 1.725259 16 6 0 0.710376 -0.776932 1.435337 17 1 0 1.413582 -1.143033 2.201378 18 1 0 -0.275064 -1.171792 1.723861 19 8 0 -1.747024 1.153548 -0.210117 20 8 0 -1.746542 -1.153848 -0.211469 21 6 0 -2.383946 -0.000600 0.350555 22 1 0 -2.236327 -0.001209 1.437394 23 1 0 -3.445266 -0.000658 0.067619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087245 0.000000 3 C 1.405178 2.164486 0.000000 4 H 2.164476 2.492830 1.087251 0.000000 5 C 2.398117 3.381121 1.388613 2.156460 0.000000 6 H 3.386858 4.281453 2.150534 2.487111 1.089119 7 C 1.388657 2.156498 2.398116 3.381103 2.720408 8 H 2.150532 2.487090 3.386863 4.281433 3.800042 9 C 3.112922 3.891004 2.781315 3.416417 2.237683 10 H 3.432801 4.063386 2.810374 3.101083 2.449693 11 C 2.780873 3.415918 3.112921 3.890987 2.965346 12 H 2.810260 3.100819 3.432913 4.063336 3.677911 13 C 2.515856 3.484933 2.917239 4.001702 2.551015 14 H 2.987014 3.827436 3.483104 4.510419 3.274825 15 H 3.391797 4.297552 3.846101 4.929743 3.317653 16 C 2.917221 4.001666 2.515846 3.484945 1.511897 17 H 3.482988 4.510235 2.987019 3.827517 2.123939 18 H 3.846133 4.929784 3.391757 4.297499 2.154185 19 O 3.873913 4.566160 4.272180 5.157983 3.837933 20 O 4.271983 5.157807 3.874216 4.566623 2.907185 21 C 4.627062 5.484588 4.627337 5.484948 3.781035 22 H 4.851024 5.799620 4.851305 5.800007 3.871438 23 H 5.611889 6.402069 5.612162 6.402430 4.778678 6 7 8 9 10 6 H 0.000000 7 C 3.799967 0.000000 8 H 4.872006 1.089131 0.000000 9 C 2.626855 2.964755 3.698278 0.000000 10 H 2.515969 3.677291 4.450091 1.075413 0.000000 11 C 3.698805 2.236746 2.625997 1.391849 2.237535 12 H 4.450526 2.449401 2.515771 2.237419 2.765934 13 C 3.527648 1.511927 2.209841 3.173924 4.038552 14 H 4.218564 2.123965 2.582180 4.251171 5.062598 15 H 4.193031 2.154218 2.486143 3.330613 4.342236 16 C 2.209867 2.551038 3.527681 2.813546 3.466867 17 H 2.582452 3.274806 4.218429 3.859653 4.394908 18 H 2.485998 3.317711 4.193206 2.799891 3.519229 19 O 4.525084 2.906379 3.037736 2.273146 3.267544 20 O 3.038725 3.837076 4.524224 1.398433 2.072296 21 C 4.183499 3.780140 4.182462 2.277867 3.214857 22 H 4.295925 3.870583 4.294851 2.972327 3.949805 23 H 5.069015 4.777799 5.067986 3.037340 3.808372 11 12 13 14 15 11 C 0.000000 12 H 1.075438 0.000000 13 C 2.813127 3.467002 0.000000 14 H 3.859077 4.394835 1.102421 0.000000 15 H 2.799428 3.519427 1.100115 1.755081 0.000000 16 C 3.174273 4.039107 1.551920 2.181711 2.200476 17 H 4.251439 5.063036 2.181696 2.283938 2.902641 18 H 3.331328 4.343071 2.200492 2.902639 2.340247 19 O 1.398494 2.072297 2.981413 3.975420 2.430836 20 O 2.273171 3.267445 3.531006 4.590553 3.362387 21 C 2.277907 3.214794 3.369007 4.375580 2.774655 22 H 2.972305 3.949793 3.046444 3.899118 2.300592 23 H 3.037442 3.808279 4.442699 5.427577 3.762580 16 17 18 19 20 16 C 0.000000 17 H 1.102427 0.000000 18 H 1.100115 1.755099 0.000000 19 O 3.531726 4.591189 3.363651 0.000000 20 O 2.981691 3.975969 2.431270 2.307397 0.000000 21 C 3.369610 4.376290 2.775796 1.432508 1.432528 22 H 3.047099 3.899906 2.301931 2.070548 2.070559 23 H 4.443267 5.428291 3.763626 2.072041 2.072052 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.098387 1.826969 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 2.067729 0.703438 -0.707839 2 1 0 2.641093 1.247927 -1.454088 3 6 0 2.068220 -0.701739 -0.708690 4 1 0 2.641879 -1.244903 -1.455687 5 6 0 1.142616 -1.360185 0.090030 6 1 0 1.005337 -2.435940 -0.010390 7 6 0 1.141408 1.360223 0.091493 8 1 0 1.003646 2.436064 -0.007466 9 6 0 -0.698369 -0.695431 -0.994454 10 1 0 -0.439100 -1.382094 -1.780449 11 6 0 -0.698412 0.696417 -0.993613 12 1 0 -0.439645 1.383840 -1.779143 13 6 0 0.735680 0.775062 1.425245 14 1 0 1.449431 1.141002 2.181538 15 1 0 -0.245905 1.168597 1.728349 16 6 0 0.736395 -0.776858 1.424402 17 1 0 1.450534 -1.142936 2.180271 18 1 0 -0.244809 -1.171650 1.727106 19 8 0 -1.744339 1.153620 -0.185661 20 8 0 -1.743984 -1.153777 -0.186850 21 6 0 -2.373180 -0.000457 0.384203 22 1 0 -2.209937 -0.000993 1.468805 23 1 0 -3.438462 -0.000485 0.116569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062853 1.0592538 0.9900133 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 656.3039170260 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= 8.95D-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= 0.999981 0.000037 -0.006233 0.000022 Ang= 0.71 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=164758057. 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) = -500.486810834 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.008268636 -0.006048961 0.001192430 2 1 -0.000581717 0.000241057 -0.001147401 3 6 0.008257136 0.006060110 0.001189663 4 1 -0.000580456 -0.000240104 -0.001143954 5 6 -0.008659536 0.000586678 -0.003673174 6 1 0.002396111 -0.000230401 0.000485479 7 6 -0.008641831 -0.000582569 -0.003670115 8 1 0.002389615 0.000224506 0.000483337 9 6 0.000824263 -0.009571234 0.009132258 10 1 -0.001634552 0.002792981 -0.004258463 11 6 0.000810234 0.009558679 0.009125485 12 1 -0.001633053 -0.002791166 -0.004252369 13 6 0.000206136 0.002872961 0.004860956 14 1 -0.001507858 -0.000582210 -0.001410442 15 1 0.003329192 0.000545409 -0.001801214 16 6 0.000211979 -0.002880321 0.004855950 17 1 -0.001512122 0.000579701 -0.001407043 18 1 0.003322061 -0.000533669 -0.001801366 19 8 -0.004063610 -0.005749886 -0.001404555 20 8 -0.004070812 0.005749240 -0.001396873 21 6 0.007256706 0.000006793 -0.007841784 22 1 -0.003962993 -0.000004816 0.000139947 23 1 -0.000423533 -0.000002777 0.003743245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571234 RMS 0.004105538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762791 RMS 0.001409995 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18898 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40715 0.40996 0.43290 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D60 D67 1 -0.55596 -0.55563 -0.18266 0.18264 -0.14312 D63 R13 D54 D56 D7 1 0.14307 0.13455 0.11438 -0.11437 0.11014 RFO step: Lambda0=7.680674866D-04 Lambda=-3.69455509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754295 RMS(Int)= 0.00035394 Iteration 2 RMS(Cart)= 0.00034777 RMS(Int)= 0.00016694 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00059 0.00000 0.00192 0.00192 2.05651 R2 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R3 2.62418 0.00576 0.00000 -0.00478 -0.00491 2.61927 R4 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R5 2.62410 0.00576 0.00000 -0.00470 -0.00483 2.61927 R6 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R7 4.22861 0.00083 0.00000 0.12786 0.12800 4.35661 R8 2.85707 0.00125 0.00000 0.00511 0.00516 2.86223 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R10 4.22684 0.00084 0.00000 0.12895 0.12909 4.35593 R11 2.85713 0.00125 0.00000 0.00506 0.00511 2.86224 R12 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R13 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R14 2.64266 -0.00220 0.00000 -0.01141 -0.01141 2.63124 R15 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R16 2.64277 -0.00220 0.00000 -0.01151 -0.01151 2.63126 R17 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R18 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R19 2.93270 0.00133 0.00000 0.01205 0.01197 2.94468 R20 4.34749 0.00154 0.00000 0.07447 0.07447 4.42196 R21 2.08329 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R22 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R23 4.35002 0.00153 0.00000 0.07357 0.07356 4.42358 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69198 R25 2.70709 -0.00402 0.00000 -0.01498 -0.01509 2.69199 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07597 A1 2.09462 0.00001 0.00000 -0.00355 -0.00382 2.09080 A2 2.10598 -0.00008 0.00000 -0.00660 -0.00682 2.09916 A3 2.06411 -0.00015 0.00000 0.00349 0.00336 2.06747 A4 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A5 2.06416 -0.00015 0.00000 0.00345 0.00332 2.06749 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A7 2.09363 -0.00069 0.00000 -0.01173 -0.01217 2.08147 A8 1.69992 0.00292 0.00000 0.02271 0.02258 1.72250 A9 2.09879 -0.00030 0.00000 0.00093 0.00117 2.09996 A10 1.71635 0.00018 0.00000 0.01644 0.01667 1.73302 A11 2.01374 0.00020 0.00000 0.00479 0.00489 2.01863 A12 1.66300 -0.00130 0.00000 -0.02531 -0.02527 1.63773 A13 2.09355 -0.00069 0.00000 -0.01166 -0.01209 2.08146 A14 1.70024 0.00292 0.00000 0.02250 0.02237 1.72260 A15 2.09872 -0.00030 0.00000 0.00099 0.00123 2.09994 A16 1.71634 0.00018 0.00000 0.01634 0.01657 1.73291 A17 2.01365 0.00020 0.00000 0.00485 0.00495 2.01860 A18 1.66329 -0.00130 0.00000 -0.02547 -0.02543 1.63786 A19 1.53698 0.00144 0.00000 0.00848 0.00799 1.54496 A20 1.87214 -0.00033 0.00000 -0.00644 -0.00642 1.86572 A21 1.81100 0.00234 0.00000 0.03145 0.03138 1.84238 A22 2.26394 -0.00235 0.00000 -0.03665 -0.03647 2.22747 A23 1.97477 0.00161 0.00000 0.02147 0.02097 1.99574 A24 1.90433 -0.00096 0.00000 -0.00067 -0.00092 1.90341 A25 1.87239 -0.00033 0.00000 -0.00662 -0.00661 1.86578 A26 1.53753 0.00144 0.00000 0.00812 0.00762 1.54514 A27 1.81098 0.00234 0.00000 0.03136 0.03128 1.84226 A28 2.26367 -0.00235 0.00000 -0.03644 -0.03626 2.22741 A29 1.90424 -0.00096 0.00000 -0.00060 -0.00083 1.90341 A30 1.97466 0.00161 0.00000 0.02153 0.02105 1.99571 A31 1.87860 0.00009 0.00000 -0.00032 -0.00036 1.87825 A32 1.92201 -0.00001 0.00000 -0.00743 -0.00718 1.91483 A33 1.96755 -0.00039 0.00000 -0.00011 -0.00030 1.96726 A34 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A35 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A36 1.93722 0.00030 0.00000 0.01024 0.01010 1.94733 A37 2.15170 0.00000 0.00000 0.00504 0.00486 2.15657 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.87860 0.00009 0.00000 -0.00030 -0.00034 1.87826 A40 1.92200 -0.00001 0.00000 -0.00743 -0.00718 1.91483 A41 1.90921 0.00015 0.00000 -0.00230 -0.00213 1.90708 A42 1.93725 0.00030 0.00000 0.01023 0.01009 1.94734 A43 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A44 2.15081 0.00000 0.00000 0.00535 0.00517 2.15598 A45 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86682 A46 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86682 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A49 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A50 1.90544 -0.00011 0.00000 0.01092 0.01097 1.91640 A51 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A52 1.96632 -0.00221 0.00000 -0.04335 -0.04332 1.92301 A53 1.06682 -0.00019 0.00000 -0.00789 -0.00797 1.05884 A54 1.81148 -0.00015 0.00000 -0.00286 -0.00286 1.80863 A55 1.81138 -0.00015 0.00000 -0.00286 -0.00285 1.80852 D1 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D2 -2.93794 0.00118 0.00000 0.03721 0.03737 -2.90057 D3 2.93756 -0.00118 0.00000 -0.03694 -0.03710 2.90046 D4 -0.00025 0.00000 0.00000 0.00016 0.00015 -0.00010 D5 -0.02935 -0.00160 0.00000 -0.05899 -0.05881 -0.08817 D6 1.78773 0.00026 0.00000 -0.02874 -0.02873 1.75900 D7 -2.73988 0.00045 0.00000 -0.04473 -0.04471 -2.78459 D8 -2.96566 -0.00042 0.00000 -0.02207 -0.02179 -2.98745 D9 -1.14858 0.00144 0.00000 0.00818 0.00830 -1.14028 D10 0.60699 0.00163 0.00000 -0.00781 -0.00769 0.59931 D11 2.96533 0.00042 0.00000 0.02237 0.02209 2.98741 D12 1.14840 -0.00144 0.00000 -0.00811 -0.00822 1.14018 D13 -0.60665 -0.00163 0.00000 0.00757 0.00745 -0.59920 D14 0.02889 0.00160 0.00000 0.05934 0.05916 0.08805 D15 -1.78803 -0.00026 0.00000 0.02886 0.02884 -1.75918 D16 2.74011 -0.00045 0.00000 0.04453 0.04452 2.78462 D17 1.29071 -0.00100 0.00000 -0.02575 -0.02580 1.26491 D18 -0.99954 0.00104 0.00000 0.01174 0.01159 -0.98795 D19 -3.01383 0.00118 0.00000 0.00071 0.00079 -3.01304 D20 -0.83627 -0.00107 0.00000 -0.02331 -0.02355 -0.85982 D21 -3.12652 0.00097 0.00000 0.01417 0.01384 -3.11268 D22 1.14238 0.00111 0.00000 0.00315 0.00304 1.14542 D23 -2.87224 -0.00103 0.00000 -0.02582 -0.02596 -2.89820 D24 1.12069 0.00101 0.00000 0.01167 0.01143 1.13212 D25 -0.89360 0.00115 0.00000 0.00064 0.00063 -0.89297 D26 0.57583 0.00147 0.00000 -0.00838 -0.00826 0.56758 D27 -1.53119 0.00146 0.00000 -0.00523 -0.00518 -1.53637 D28 2.74979 0.00157 0.00000 -0.00073 -0.00075 2.74904 D29 -2.97737 -0.00069 0.00000 -0.02640 -0.02639 -3.00376 D30 1.19879 -0.00070 0.00000 -0.02325 -0.02331 1.17548 D31 -0.80342 -0.00059 0.00000 -0.01875 -0.01888 -0.82230 D32 -1.20003 -0.00110 0.00000 -0.01976 -0.01954 -1.21957 D33 2.97613 -0.00111 0.00000 -0.01660 -0.01646 2.95967 D34 0.97393 -0.00100 0.00000 -0.01211 -0.01203 0.96190 D35 0.99991 -0.00104 0.00000 -0.01178 -0.01164 0.98827 D36 -1.29033 0.00100 0.00000 0.02567 0.02572 -1.26461 D37 3.01418 -0.00118 0.00000 -0.00078 -0.00086 3.01332 D38 3.12688 -0.00097 0.00000 -0.01421 -0.01388 3.11299 D39 0.83664 0.00107 0.00000 0.02324 0.02347 0.86011 D40 -1.14203 -0.00111 0.00000 -0.00321 -0.00310 -1.14514 D41 -1.12037 -0.00101 0.00000 -0.01170 -0.01147 -1.13183 D42 2.87258 0.00103 0.00000 0.02574 0.02589 2.89847 D43 0.89391 -0.00115 0.00000 -0.00070 -0.00069 0.89322 D44 1.53117 -0.00147 0.00000 0.00531 0.00526 1.53643 D45 -2.74983 -0.00157 0.00000 0.00082 0.00084 -2.74899 D46 -0.57589 -0.00147 0.00000 0.00849 0.00837 -0.56753 D47 -1.19816 0.00070 0.00000 0.02282 0.02288 -1.17528 D48 0.80403 0.00059 0.00000 0.01833 0.01845 0.82248 D49 2.97797 0.00069 0.00000 0.02599 0.02598 3.00395 D50 -2.97562 0.00111 0.00000 0.01635 0.01620 -2.95942 D51 -0.97343 0.00100 0.00000 0.01186 0.01178 -0.96165 D52 1.20050 0.00110 0.00000 0.01953 0.01931 1.21981 D53 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D54 1.78522 0.00053 0.00000 -0.01293 -0.01289 1.77233 D55 -1.95150 -0.00209 0.00000 -0.03274 -0.03257 -1.98407 D56 -1.78475 -0.00053 0.00000 0.01240 0.01237 -1.77239 D57 0.00066 0.00000 0.00000 -0.00056 -0.00056 0.00011 D58 2.54712 -0.00262 0.00000 -0.02037 -0.02023 2.52689 D59 1.95106 0.00210 0.00000 0.03298 0.03280 1.98385 D60 -2.54671 0.00262 0.00000 0.02001 0.01987 -2.52684 D61 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D62 1.94262 -0.00021 0.00000 -0.01921 -0.01914 1.92349 D63 -2.70287 0.00289 0.00000 0.01017 0.01070 -2.69218 D64 -0.04872 -0.00057 0.00000 -0.02697 -0.02699 -0.07571 D65 -1.94245 0.00021 0.00000 0.01912 0.01905 -1.92341 D66 0.04913 0.00057 0.00000 0.02665 0.02667 0.07580 D67 2.70246 -0.00289 0.00000 -0.00984 -0.01035 2.69211 D68 1.74692 0.00017 0.00000 0.02750 0.02754 1.77446 D69 -2.51230 0.00020 0.00000 0.02327 0.02338 -2.48891 D70 -0.44436 0.00046 0.00000 0.02568 0.02590 -0.41846 D71 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D72 2.08940 -0.00004 0.00000 -0.00207 -0.00211 2.08729 D73 -2.16561 0.00007 0.00000 0.00201 0.00192 -2.16369 D74 -2.08948 0.00004 0.00000 0.00203 0.00208 -2.08740 D75 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D76 2.02813 0.00011 0.00000 0.00407 0.00403 2.03215 D77 2.16555 -0.00007 0.00000 -0.00205 -0.00197 2.16358 D78 -2.02821 -0.00011 0.00000 -0.00409 -0.00405 -2.03226 D79 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00005 D80 0.48473 -0.00060 0.00000 -0.03163 -0.03162 0.45311 D81 -1.23139 -0.00048 0.00000 -0.02850 -0.02850 -1.25989 D82 -1.74743 -0.00017 0.00000 -0.02723 -0.02727 -1.77470 D83 0.44386 -0.00046 0.00000 -0.02543 -0.02566 0.41820 D84 2.51178 -0.00020 0.00000 -0.02301 -0.02312 2.48866 D85 -0.48444 0.00060 0.00000 0.03150 0.03149 -0.45296 D86 1.23186 0.00048 0.00000 0.02837 0.02837 1.26023 D87 -0.07811 -0.00102 0.00000 -0.04295 -0.04312 -0.12123 D88 1.98472 -0.00028 0.00000 -0.02226 -0.02228 1.96244 D89 -2.14168 -0.00278 0.00000 -0.06241 -0.06248 -2.20415 D90 0.07796 0.00102 0.00000 0.04307 0.04324 0.12120 D91 -1.98488 0.00028 0.00000 0.02239 0.02241 -1.96247 D92 2.14153 0.00278 0.00000 0.06253 0.06259 2.20413 D93 -0.47022 -0.00106 0.00000 -0.01264 -0.01268 -0.48290 D94 -1.57226 -0.00082 0.00000 -0.00356 -0.00354 -1.57579 D95 1.57191 0.00082 0.00000 0.00368 0.00365 1.57556 D96 0.46987 0.00106 0.00000 0.01276 0.01280 0.48266 D97 -2.59076 -0.00012 0.00000 -0.00447 -0.00450 -2.59526 D98 2.59039 0.00012 0.00000 0.00461 0.00464 2.59503 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118142 0.001800 NO RMS Displacement 0.027501 0.001200 NO Predicted change in Energy=-1.626598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111299 0.704545 -0.658073 2 1 0 2.676597 1.246001 -1.414096 3 6 0 2.111796 -0.702510 -0.659040 4 1 0 2.677462 -1.242528 -1.415816 5 6 0 1.170512 -1.363854 0.114109 6 1 0 1.062355 -2.442826 0.013714 7 6 0 1.169463 1.364143 0.115898 8 1 0 1.060569 2.443180 0.017007 9 6 0 -0.731330 -0.693430 -1.003243 10 1 0 -0.454837 -1.350352 -1.810620 11 6 0 -0.731602 0.694317 -1.002391 12 1 0 -0.455442 1.352291 -1.809026 13 6 0 0.720898 0.778223 1.438621 14 1 0 1.410340 1.140615 2.213746 15 1 0 -0.262369 1.180505 1.706536 16 6 0 0.721542 -0.780033 1.437616 17 1 0 1.411330 -1.142850 2.212235 18 1 0 -0.261374 -1.183488 1.705057 19 8 0 -1.798107 1.148271 -0.230849 20 8 0 -1.797606 -1.148755 -0.232207 21 6 0 -2.415151 -0.000712 0.342209 22 1 0 -2.262893 -0.001311 1.429381 23 1 0 -3.488864 -0.000811 0.109913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.407056 2.164672 0.000000 4 H 2.164673 2.488530 1.088259 0.000000 5 C 2.399921 3.378616 1.386056 2.150881 0.000000 6 H 3.384897 4.272220 2.140706 2.468368 1.089017 7 C 1.386058 2.150883 2.399912 3.378601 2.727997 8 H 2.140705 2.468368 3.384891 4.272209 3.809859 9 C 3.186537 3.942608 2.863900 3.477296 2.305417 10 H 3.483679 4.087072 2.886770 3.158923 2.519231 11 C 2.863694 3.477021 3.186523 3.942589 3.016733 12 H 2.886594 3.158629 3.483588 4.086904 3.704000 13 C 2.516897 3.490211 2.920163 4.007417 2.558316 14 H 2.988118 3.843924 3.484545 4.523128 3.276943 15 H 3.384112 4.287208 3.844263 4.925726 3.326069 16 C 2.920157 4.007409 2.516900 3.490215 1.514626 17 H 3.484465 4.523029 2.988105 3.843928 2.123433 18 H 3.844299 4.925770 3.384114 4.287201 2.148009 19 O 3.957635 4.629536 4.346963 5.210642 3.904161 20 O 4.346910 5.210587 3.957872 4.629899 2.995986 21 C 4.688998 5.528544 4.689165 5.528786 3.842807 22 H 4.897883 5.834356 4.898070 5.834627 3.921063 23 H 5.696416 6.472253 5.696583 6.472503 4.854656 6 7 8 9 10 6 H 0.000000 7 C 3.809846 0.000000 8 H 4.886008 1.089018 0.000000 9 C 2.704051 3.016471 3.753683 0.000000 10 H 2.612195 3.703823 4.475216 1.076964 0.000000 11 C 3.753986 2.305056 2.703622 1.387747 2.215965 12 H 4.475377 2.519085 2.612035 2.215937 2.702643 13 C 3.538659 1.514631 2.215501 3.199598 4.058417 14 H 4.219276 2.123429 2.577727 4.277790 5.087172 15 H 4.212965 2.148020 2.489783 3.327831 4.337357 16 C 2.215521 2.558332 3.538669 2.841853 3.501452 17 H 2.577832 3.276911 4.219203 3.890022 4.439482 18 H 2.489746 3.326130 4.213047 2.792115 3.524948 19 O 4.597612 2.995548 3.148055 2.264171 3.247024 20 O 3.148726 3.903758 4.597094 1.392395 2.082080 21 C 4.262027 3.842330 4.261337 2.263925 3.209210 22 H 4.361466 3.920556 4.360703 2.956750 3.947984 23 H 5.165877 4.854188 5.165178 3.053331 3.836017 11 12 13 14 15 11 C 0.000000 12 H 1.076965 0.000000 13 C 2.841714 3.501506 0.000000 14 H 3.889812 4.439442 1.098852 0.000000 15 H 2.791925 3.525048 1.095638 1.748373 0.000000 16 C 3.199839 4.058668 1.558257 2.183051 2.210002 17 H 4.277986 5.087348 2.183048 2.283466 2.907745 18 H 3.328294 4.337813 2.210012 2.907721 2.363994 19 O 1.392403 2.082070 3.044578 4.033638 2.472447 20 O 2.264169 3.246997 3.584379 4.638407 3.397224 21 C 2.263924 3.209188 3.412281 4.409042 2.809115 22 H 2.956732 3.947961 3.083953 3.925795 2.340000 23 H 3.053345 3.835996 4.482684 5.452629 3.788797 16 17 18 19 20 16 C 0.000000 17 H 1.098854 0.000000 18 H 1.095638 1.748376 0.000000 19 O 3.584797 4.638792 3.397997 0.000000 20 O 3.044728 4.033932 2.472693 2.297026 0.000000 21 C 3.412638 4.409471 2.809817 1.424535 1.424541 22 H 3.084368 3.926308 2.340859 2.072179 2.072195 23 H 4.483023 5.453065 3.789446 2.072478 2.072480 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098554 1.801110 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 2.103440 0.704009 -0.716204 2 1 0 2.647928 1.245122 -1.487590 3 6 0 2.103705 -0.703047 -0.716703 4 1 0 2.648383 -1.243408 -1.488482 5 6 0 1.183822 -1.363983 0.082128 6 1 0 1.072802 -2.442972 -0.014903 7 6 0 1.183220 1.364015 0.083012 8 1 0 1.071820 2.443035 -0.013234 9 6 0 -0.747770 -0.693641 -0.983020 10 1 0 -0.493559 -1.350879 -1.797432 11 6 0 -0.747816 0.694105 -0.982636 12 1 0 -0.493726 1.351764 -1.796747 13 6 0 0.770914 0.778612 1.417708 14 1 0 1.481351 1.141159 2.173563 15 1 0 -0.204598 1.181137 1.712277 16 6 0 0.771303 -0.779645 1.417219 17 1 0 1.481967 -1.142307 2.172807 18 1 0 -0.203989 -1.182856 1.711581 19 8 0 -1.792755 1.148486 -0.182369 20 8 0 -1.792627 -1.148540 -0.182954 21 6 0 -2.394062 -0.000207 0.407745 22 1 0 -2.212127 -0.000462 1.490345 23 1 0 -3.473727 -0.000218 0.204902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097381 1.0248050 0.9593968 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 652.1179419821 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= 1.01D-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= 0.999986 0.000135 -0.005301 0.000045 Ang= 0.61 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=164758057. 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) = -500.488546461 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.001324914 -0.000251737 -0.000004551 2 1 0.000001634 -0.000008997 -0.000053541 3 6 0.001316686 0.000250437 0.000000770 4 1 0.000001727 0.000008866 -0.000053457 5 6 -0.000989704 -0.000056734 -0.000515555 6 1 0.000297258 -0.000082038 0.000329687 7 6 -0.000992165 0.000062163 -0.000511122 8 1 0.000297984 0.000082022 0.000329565 9 6 0.000532988 -0.001380895 0.001107565 10 1 -0.000290426 0.000357902 -0.000551892 11 6 0.000534882 0.001377922 0.001110724 12 1 -0.000289609 -0.000356705 -0.000553704 13 6 0.000470948 -0.000037231 0.000450162 14 1 -0.000005276 -0.000012940 0.000041811 15 1 0.000235432 0.000225859 -0.000410823 16 6 0.000471459 0.000035627 0.000446023 17 1 -0.000005080 0.000011838 0.000042043 18 1 0.000231109 -0.000221098 -0.000410844 19 8 -0.001354607 -0.000041515 -0.000357992 20 8 -0.001351495 0.000040730 -0.000355663 21 6 -0.000131789 -0.000000234 -0.000641418 22 1 -0.000257118 -0.000002922 0.000346500 23 1 -0.000049752 -0.000000323 0.000215713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380895 RMS 0.000543470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016036 RMS 0.000249131 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16226 Eigenvalues --- 0.16912 0.18886 0.23043 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D60 D63 1 0.55818 0.55801 0.18001 -0.17994 -0.14544 D67 R13 D56 D54 D13 1 0.14541 -0.13255 0.11202 -0.11196 0.10535 RFO step: Lambda0=3.116401486D-06 Lambda=-2.24254014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854676 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00006708 RMS(Int)= 0.00004258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R3 2.61927 0.00102 0.00000 0.00046 0.00046 2.61973 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61927 0.00101 0.00000 0.00047 0.00047 2.61973 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35661 0.00064 0.00000 0.02312 0.02315 4.37975 R8 2.86223 0.00009 0.00000 0.00075 0.00072 2.86294 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35593 0.00064 0.00000 0.02369 0.02372 4.37964 R11 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63124 0.00053 0.00000 0.00105 0.00111 2.63236 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R18 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42196 0.00052 0.00000 0.00137 0.00136 4.42331 R21 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R22 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R23 4.42358 0.00052 0.00000 0.00003 0.00002 4.42360 R24 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R25 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07628 R27 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A3 2.06747 -0.00011 0.00000 0.00027 0.00027 2.06774 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06749 -0.00010 0.00000 0.00026 0.00025 2.06774 A6 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A7 2.08147 -0.00005 0.00000 -0.00068 -0.00071 2.08075 A8 1.72250 0.00058 0.00000 0.00444 0.00446 1.72696 A9 2.09996 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A10 1.73302 0.00002 0.00000 0.00631 0.00630 1.73932 A11 2.01863 0.00000 0.00000 -0.00185 -0.00184 2.01679 A12 1.63773 -0.00025 0.00000 -0.00358 -0.00360 1.63413 A13 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A14 1.72260 0.00058 0.00000 0.00434 0.00436 1.72696 A15 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A16 1.73291 0.00002 0.00000 0.00635 0.00635 1.73926 A17 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01679 A18 1.63786 -0.00025 0.00000 -0.00369 -0.00370 1.63416 A19 1.54496 0.00016 0.00000 0.00008 0.00004 1.54500 A20 1.86572 -0.00010 0.00000 -0.00142 -0.00142 1.86430 A21 1.84238 0.00054 0.00000 0.01944 0.01947 1.86185 A22 2.22747 -0.00024 0.00000 -0.00800 -0.00800 2.21947 A23 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A24 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A25 1.86578 -0.00010 0.00000 -0.00147 -0.00148 1.86431 A26 1.54514 0.00016 0.00000 -0.00010 -0.00014 1.54500 A27 1.84226 0.00054 0.00000 0.01948 0.01951 1.86177 A28 2.22741 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A29 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A30 1.99571 0.00010 0.00000 -0.00075 -0.00081 1.99490 A31 1.87825 -0.00003 0.00000 0.00160 0.00161 1.87986 A32 1.91483 0.00000 0.00000 -0.00495 -0.00498 1.90986 A33 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A35 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A36 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A37 2.15657 0.00021 0.00000 -0.00170 -0.00172 2.15484 A38 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A39 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A40 1.91483 0.00000 0.00000 -0.00492 -0.00495 1.90988 A41 1.90708 0.00000 0.00000 0.00006 0.00005 1.90713 A42 1.94734 -0.00006 0.00000 0.00250 0.00251 1.94985 A43 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A44 2.15598 0.00021 0.00000 -0.00121 -0.00124 2.15474 A45 1.86682 -0.00004 0.00000 -0.00114 -0.00136 1.86546 A46 1.86682 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A47 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A48 1.91639 -0.00023 0.00000 0.00259 0.00270 1.91909 A49 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A50 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A51 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A52 1.92301 0.00018 0.00000 -0.00304 -0.00310 1.91991 A53 1.05884 -0.00018 0.00000 0.00240 0.00240 1.06124 A54 1.80863 0.00013 0.00000 0.01398 0.01394 1.82257 A55 1.80852 0.00013 0.00000 0.01409 0.01405 1.82257 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.90057 0.00009 0.00000 0.00135 0.00135 -2.89922 D3 2.90046 -0.00009 0.00000 -0.00123 -0.00123 2.89923 D4 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D5 -0.08817 -0.00025 0.00000 -0.01010 -0.01010 -0.09827 D6 1.75900 0.00012 0.00000 -0.00004 -0.00003 1.75897 D7 -2.78459 0.00015 0.00000 -0.00187 -0.00188 -2.78647 D8 -2.98745 -0.00015 0.00000 -0.00875 -0.00874 -2.99619 D9 -1.14028 0.00022 0.00000 0.00132 0.00132 -1.13896 D10 0.59931 0.00025 0.00000 -0.00052 -0.00052 0.59879 D11 2.98741 0.00015 0.00000 0.00880 0.00880 2.99621 D12 1.14018 -0.00022 0.00000 -0.00126 -0.00127 1.13891 D13 -0.59920 -0.00025 0.00000 0.00039 0.00040 -0.59880 D14 0.08805 0.00025 0.00000 0.01025 0.01025 0.09830 D15 -1.75918 -0.00012 0.00000 0.00018 0.00018 -1.75901 D16 2.78462 -0.00015 0.00000 0.00184 0.00185 2.78647 D17 1.26491 -0.00010 0.00000 -0.00713 -0.00714 1.25777 D18 -0.98795 0.00011 0.00000 0.00167 0.00167 -0.98628 D19 -3.01304 0.00010 0.00000 -0.00598 -0.00596 -3.01900 D20 -0.85982 -0.00022 0.00000 -0.00947 -0.00949 -0.86931 D21 -3.11268 -0.00001 0.00000 -0.00067 -0.00069 -3.11337 D22 1.14542 -0.00002 0.00000 -0.00832 -0.00832 1.13710 D23 -2.89820 -0.00017 0.00000 -0.00779 -0.00780 -2.90601 D24 1.13212 0.00004 0.00000 0.00101 0.00100 1.13312 D25 -0.89297 0.00003 0.00000 -0.00663 -0.00663 -0.89960 D26 0.56758 0.00029 0.00000 -0.00040 -0.00041 0.56717 D27 -1.53637 0.00027 0.00000 -0.00186 -0.00186 -1.53823 D28 2.74904 0.00025 0.00000 -0.00052 -0.00052 2.74852 D29 -3.00376 -0.00011 0.00000 -0.00825 -0.00825 -3.01201 D30 1.17548 -0.00013 0.00000 -0.00970 -0.00970 1.16577 D31 -0.82230 -0.00014 0.00000 -0.00836 -0.00837 -0.83066 D32 -1.21957 -0.00022 0.00000 -0.00330 -0.00331 -1.22288 D33 2.95967 -0.00023 0.00000 -0.00476 -0.00477 2.95491 D34 0.96190 -0.00025 0.00000 -0.00341 -0.00343 0.95847 D35 0.98827 -0.00011 0.00000 -0.00190 -0.00190 0.98637 D36 -1.26461 0.00010 0.00000 0.00691 0.00691 -1.25770 D37 3.01332 -0.00010 0.00000 0.00576 0.00574 3.01907 D38 3.11299 0.00001 0.00000 0.00043 0.00045 3.11345 D39 0.86011 0.00022 0.00000 0.00924 0.00927 0.86938 D40 -1.14514 0.00002 0.00000 0.00809 0.00809 -1.13704 D41 -1.13183 -0.00004 0.00000 -0.00122 -0.00121 -1.13305 D42 2.89847 0.00017 0.00000 0.00759 0.00760 2.90607 D43 0.89322 -0.00003 0.00000 0.00643 0.00643 0.89965 D44 1.53643 -0.00027 0.00000 0.00181 0.00181 1.53824 D45 -2.74899 -0.00025 0.00000 0.00048 0.00048 -2.74851 D46 -0.56753 -0.00029 0.00000 0.00036 0.00037 -0.56716 D47 -1.17528 0.00013 0.00000 0.00949 0.00949 -1.16580 D48 0.82248 0.00014 0.00000 0.00815 0.00816 0.83064 D49 3.00395 0.00011 0.00000 0.00804 0.00804 3.01199 D50 -2.95942 0.00023 0.00000 0.00453 0.00454 -2.95487 D51 -0.96165 0.00025 0.00000 0.00320 0.00322 -0.95844 D52 1.21981 0.00022 0.00000 0.00309 0.00310 1.22291 D53 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D54 1.77233 0.00001 0.00000 -0.00497 -0.00499 1.76735 D55 -1.98407 -0.00049 0.00000 -0.02140 -0.02141 -2.00548 D56 -1.77239 -0.00001 0.00000 0.00495 0.00496 -1.76742 D57 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D58 2.52689 -0.00050 0.00000 -0.01657 -0.01657 2.51032 D59 1.98385 0.00049 0.00000 0.02162 0.02163 2.00548 D60 -2.52684 0.00050 0.00000 0.01652 0.01652 -2.51032 D61 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D62 1.92349 -0.00006 0.00000 -0.01601 -0.01596 1.90753 D63 -2.69218 0.00041 0.00000 -0.00681 -0.00678 -2.69895 D64 -0.07571 -0.00013 0.00000 -0.02386 -0.02386 -0.09957 D65 -1.92341 0.00006 0.00000 0.01590 0.01584 -1.90757 D66 0.07580 0.00013 0.00000 0.02371 0.02371 0.09951 D67 2.69211 -0.00041 0.00000 0.00688 0.00684 2.69895 D68 1.77446 0.00016 0.00000 0.00496 0.00492 1.77938 D69 -2.48891 0.00013 0.00000 0.00458 0.00456 -2.48435 D70 -0.41846 0.00011 0.00000 0.00617 0.00614 -0.41231 D71 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D72 2.08729 0.00000 0.00000 0.00241 0.00243 2.08972 D73 -2.16369 0.00000 0.00000 0.00426 0.00429 -2.15940 D74 -2.08740 0.00000 0.00000 -0.00231 -0.00232 -2.08973 D75 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D76 2.03215 0.00000 0.00000 0.00189 0.00191 2.03406 D77 2.16358 0.00000 0.00000 -0.00418 -0.00420 2.15938 D78 -2.03226 0.00000 0.00000 -0.00182 -0.00183 -2.03409 D79 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D80 0.45311 -0.00014 0.00000 -0.00684 -0.00681 0.44630 D81 -1.25989 -0.00019 0.00000 -0.01610 -0.01611 -1.27601 D82 -1.77470 -0.00016 0.00000 -0.00474 -0.00470 -1.77940 D83 0.41820 -0.00011 0.00000 -0.00593 -0.00591 0.41229 D84 2.48866 -0.00013 0.00000 -0.00435 -0.00434 2.48433 D85 -0.45296 0.00014 0.00000 0.00670 0.00667 -0.44629 D86 1.26023 0.00019 0.00000 0.01579 0.01580 1.27602 D87 -0.12123 -0.00025 0.00000 -0.03803 -0.03806 -0.15928 D88 1.96244 -0.00043 0.00000 -0.03444 -0.03440 1.92804 D89 -2.20415 -0.00038 0.00000 -0.03669 -0.03664 -2.24079 D90 0.12120 0.00025 0.00000 0.03809 0.03811 0.15931 D91 -1.96247 0.00043 0.00000 0.03449 0.03445 -1.92801 D92 2.20413 0.00038 0.00000 0.03675 0.03669 2.24082 D93 -0.48290 -0.00017 0.00000 0.00289 0.00302 -0.47987 D94 -1.57579 -0.00002 0.00000 -0.00374 -0.00374 -1.57953 D95 1.57556 0.00002 0.00000 0.00398 0.00398 1.57954 D96 0.48266 0.00017 0.00000 -0.00266 -0.00279 0.47987 D97 -2.59526 -0.00007 0.00000 0.00344 0.00350 -2.59176 D98 2.59503 0.00007 0.00000 -0.00320 -0.00327 2.59176 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043310 0.001800 NO RMS Displacement 0.008533 0.001200 NO Predicted change in Energy=-1.124096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118812 0.705031 -0.655722 2 1 0 2.684136 1.245868 -1.412246 3 6 0 2.119236 -0.703019 -0.656660 4 1 0 2.684884 -1.242502 -1.413908 5 6 0 1.177076 -1.364725 0.115555 6 1 0 1.075438 -2.444858 0.020370 7 6 0 1.176261 1.365136 0.117381 8 1 0 1.073953 2.445330 0.023630 9 6 0 -0.739782 -0.693986 -1.001286 10 1 0 -0.460473 -1.344201 -1.813518 11 6 0 -0.740146 0.694847 -1.000383 12 1 0 -0.461152 1.346274 -1.811751 13 6 0 0.726256 0.778397 1.439678 14 1 0 1.413128 1.140753 2.217190 15 1 0 -0.257264 1.183317 1.702110 16 6 0 0.726725 -0.780028 1.438639 17 1 0 1.413821 -1.143011 2.215662 18 1 0 -0.256548 -1.185881 1.700552 19 8 0 -1.821026 1.147710 -0.247387 20 8 0 -1.820461 -1.148382 -0.248917 21 6 0 -2.426964 -0.000878 0.339162 22 1 0 -2.256773 -0.001557 1.424622 23 1 0 -3.504547 -0.001003 0.127912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.408051 2.165221 0.000000 4 H 2.165219 2.488371 1.088313 0.000000 5 C 2.401172 3.379438 1.386303 2.151205 0.000000 6 H 3.386374 4.273377 2.140534 2.468427 1.089071 7 C 1.386300 2.151202 2.401168 3.379433 2.729862 8 H 2.140535 2.468428 3.386372 4.273374 3.812559 9 C 3.201284 3.956657 2.879728 3.492774 2.317666 10 H 3.491784 4.093659 2.899023 3.172271 2.530477 11 C 2.879676 3.492701 3.201287 3.956660 3.027028 12 H 2.898932 3.172147 3.491739 4.093603 3.707805 13 C 2.517000 3.490744 2.920551 4.007894 2.559201 14 H 2.990228 3.846988 3.486704 4.525721 3.278721 15 H 3.381399 4.284269 3.843152 4.924470 3.326711 16 C 2.920557 4.007899 2.517002 3.490745 1.515005 17 H 3.486705 4.525721 2.990224 3.846983 2.125007 18 H 3.843164 4.924483 3.381414 4.284285 2.144640 19 O 3.985602 4.654355 4.372456 5.232315 3.928445 20 O 4.372471 5.232319 3.985702 4.654482 3.027355 21 C 4.706610 5.544831 4.706655 5.544897 3.859947 22 H 4.896206 5.832364 4.896247 5.832424 3.919592 23 H 5.721427 6.498198 5.721479 6.498276 4.876217 6 7 8 9 10 6 H 0.000000 7 C 3.812562 0.000000 8 H 4.890189 1.089071 0.000000 9 C 2.721095 3.026982 3.767677 0.000000 10 H 2.633176 3.707799 4.482201 1.077272 0.000000 11 C 3.767762 2.317606 2.720983 1.388833 2.212945 12 H 4.482238 2.530420 2.633077 2.212951 2.690476 13 C 3.539171 1.515003 2.214667 3.205539 4.061654 14 H 4.218608 2.125007 2.574620 4.284843 5.092346 15 H 4.215210 2.144625 2.486385 3.326475 4.334660 16 C 2.214666 2.559205 3.539174 2.848031 3.507742 17 H 2.574609 3.278721 4.218614 3.897227 4.448342 18 H 2.486407 3.326719 4.215210 2.788441 3.523541 19 O 4.622526 3.027220 3.184050 2.264795 3.242452 20 O 3.184273 3.928395 4.622411 1.392983 2.082280 21 C 4.282696 3.859846 4.282513 2.263577 3.210239 22 H 4.364089 3.919496 4.363917 2.943764 3.938900 23 H 5.192327 4.876106 5.192118 3.065817 3.852236 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 C 2.848019 3.507736 0.000000 14 H 3.897204 4.448318 1.098918 0.000000 15 H 2.788413 3.523541 1.095510 1.748523 0.000000 16 C 3.205588 4.061680 1.558425 2.183275 2.211871 17 H 4.284885 5.092359 2.183278 2.283764 2.909993 18 H 3.326568 4.334738 2.211865 2.909976 2.369199 19 O 1.392979 2.082288 3.077536 4.066195 2.499431 20 O 2.264791 3.242450 3.612423 4.666683 3.418612 21 C 2.263575 3.210244 3.429461 4.424548 2.822684 22 H 2.943771 3.938910 3.083344 3.924437 2.340717 23 H 3.065807 3.852234 4.497543 5.463719 3.798100 16 17 18 19 20 16 C 0.000000 17 H 1.098919 0.000000 18 H 1.095509 1.748516 0.000000 19 O 3.612463 4.666717 3.418729 0.000000 20 O 3.077611 4.066296 2.499532 2.296093 0.000000 21 C 3.429530 4.424630 2.822822 1.424941 1.424938 22 H 3.083418 3.924528 2.340867 2.075163 2.075165 23 H 4.497616 5.463811 3.798241 2.072350 2.072348 21 22 23 21 C 0.000000 22 H 1.098722 0.000000 23 H 1.098095 1.799555 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 2.110542 0.704114 -0.723604 2 1 0 2.650901 1.244342 -1.498582 3 6 0 2.110606 -0.703937 -0.723679 4 1 0 2.651013 -1.244029 -1.498718 5 6 0 1.194100 -1.364929 0.079404 6 1 0 1.089145 -2.445094 -0.011727 7 6 0 1.193983 1.364933 0.079556 8 1 0 1.088911 2.445096 -0.011465 9 6 0 -0.758167 -0.694388 -0.974447 10 1 0 -0.505773 -1.345174 -1.794990 11 6 0 -0.758176 0.694445 -0.974398 12 1 0 -0.505764 1.345302 -1.794878 13 6 0 0.787409 0.779121 1.416252 14 1 0 1.499473 1.141781 2.170616 15 1 0 -0.186890 1.184453 1.710517 16 6 0 0.787479 -0.779303 1.416169 17 1 0 1.499581 -1.141983 2.170488 18 1 0 -0.186779 -1.184746 1.710412 19 8 0 -1.813697 1.148045 -0.186672 20 8 0 -1.813720 -1.148048 -0.186791 21 6 0 -2.400360 -0.000028 0.420130 22 1 0 -2.194694 -0.000083 1.499431 23 1 0 -3.484286 -0.000010 0.244301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093592 1.0139452 0.9497341 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 650.6372950229 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 0.000138 -0.002104 0.000039 Ang= 0.24 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=164758057. 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) = -500.488665620 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000037700 0.000064371 0.000006980 2 1 0.000015865 0.000007151 0.000024637 3 6 -0.000042312 -0.000065666 0.000006797 4 1 0.000016009 -0.000007544 0.000024778 5 6 0.000353320 0.000046261 -0.000024992 6 1 -0.000035612 0.000006164 0.000011000 7 6 0.000351455 -0.000044540 -0.000026212 8 1 -0.000033988 -0.000006045 0.000012322 9 6 -0.000285020 0.000245366 0.000050085 10 1 0.000052082 -0.000006738 0.000046691 11 6 -0.000280494 -0.000245681 0.000056875 12 1 0.000050473 0.000006764 0.000045858 13 6 -0.000001000 -0.000013514 0.000014468 14 1 0.000023172 -0.000003014 -0.000048308 15 1 -0.000008340 -0.000089453 0.000077295 16 6 -0.000000573 0.000014417 0.000014118 17 1 0.000023820 0.000003848 -0.000048165 18 1 -0.000009878 0.000088602 0.000075850 19 8 -0.000163827 -0.000157017 0.000204275 20 8 -0.000160549 0.000156137 0.000208126 21 6 -0.000089320 0.000000188 -0.000595197 22 1 0.000192967 0.000000071 -0.000108756 23 1 0.000069449 -0.000000127 -0.000028527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595197 RMS 0.000132094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320027 RMS 0.000061554 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23904 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R10 R7 D58 D60 D63 1 0.56362 0.56321 0.17294 -0.17292 -0.14695 D67 R13 D56 D54 D10 1 0.14695 -0.13293 0.11391 -0.11385 -0.10520 RFO step: Lambda0=2.381966168D-06 Lambda=-7.90837151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186209 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62016 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37975 0.00023 0.00000 -0.00231 -0.00231 4.37745 R8 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37964 0.00024 0.00000 -0.00246 -0.00246 4.37718 R11 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00067 0.00068 2.62519 R14 2.63236 -0.00001 0.00000 -0.00018 -0.00018 2.63217 R15 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R16 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R17 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R18 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R19 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R20 4.42331 0.00003 0.00000 0.01189 0.01189 4.43521 R21 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R22 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R23 4.42360 0.00003 0.00000 0.01157 0.01157 4.43517 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A4 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A5 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.08075 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A8 1.72696 0.00007 0.00000 0.00044 0.00044 1.72740 A9 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09903 A10 1.73932 -0.00002 0.00000 0.00045 0.00045 1.73976 A11 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A12 1.63413 -0.00006 0.00000 0.00082 0.00082 1.63495 A13 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A14 1.72696 0.00007 0.00000 0.00048 0.00048 1.72744 A15 2.09934 0.00002 0.00000 -0.00034 -0.00034 2.09900 A16 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73974 A17 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A18 1.63416 -0.00007 0.00000 0.00085 0.00085 1.63502 A19 1.54500 -0.00007 0.00000 -0.00035 -0.00035 1.54465 A20 1.86430 -0.00002 0.00000 -0.00007 -0.00007 1.86422 A21 1.86185 0.00011 0.00000 0.00297 0.00297 1.86482 A22 2.21947 0.00003 0.00000 -0.00099 -0.00099 2.21848 A23 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A24 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90225 A25 1.86431 -0.00001 0.00000 -0.00002 -0.00002 1.86429 A26 1.54500 -0.00007 0.00000 -0.00029 -0.00029 1.54471 A27 1.86177 0.00011 0.00000 0.00304 0.00304 1.86481 A28 2.21949 0.00003 0.00000 -0.00104 -0.00104 2.21845 A29 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A30 1.99490 -0.00001 0.00000 -0.00017 -0.00018 1.99472 A31 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A32 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84396 0.00003 0.00000 0.00036 0.00037 1.84433 A35 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A36 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A37 2.15484 0.00002 0.00000 0.00100 0.00099 2.15583 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A40 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A41 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A42 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A43 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15474 0.00002 0.00000 0.00113 0.00112 2.15586 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A47 1.87365 0.00017 0.00000 0.00067 0.00067 1.87432 A48 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91799 A49 1.91580 -0.00001 0.00000 0.00037 0.00038 1.91617 A50 1.91909 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A51 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A52 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A53 1.06124 -0.00005 0.00000 -0.00404 -0.00403 1.05720 A54 1.82257 0.00011 0.00000 0.00106 0.00105 1.82363 A55 1.82257 0.00011 0.00000 0.00106 0.00105 1.82363 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.89922 -0.00001 0.00000 -0.00077 -0.00077 -2.89999 D3 2.89923 0.00001 0.00000 0.00075 0.00075 2.89997 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 -0.09827 0.00001 0.00000 0.00007 0.00007 -0.09819 D6 1.75897 0.00003 0.00000 0.00094 0.00094 1.75990 D7 -2.78647 0.00000 0.00000 0.00216 0.00216 -2.78431 D8 -2.99619 0.00000 0.00000 -0.00070 -0.00070 -2.99689 D9 -1.13896 0.00002 0.00000 0.00017 0.00017 -1.13880 D10 0.59879 -0.00001 0.00000 0.00139 0.00139 0.60018 D11 2.99621 0.00000 0.00000 0.00065 0.00065 2.99686 D12 1.13891 -0.00002 0.00000 -0.00015 -0.00015 1.13876 D13 -0.59880 0.00001 0.00000 -0.00131 -0.00131 -0.60011 D14 0.09830 -0.00001 0.00000 -0.00016 -0.00016 0.09814 D15 -1.75901 -0.00003 0.00000 -0.00096 -0.00096 -1.75996 D16 2.78647 0.00000 0.00000 -0.00212 -0.00212 2.78435 D17 1.25777 0.00000 0.00000 -0.00129 -0.00129 1.25649 D18 -0.98628 0.00000 0.00000 -0.00009 -0.00009 -0.98637 D19 -3.01900 -0.00002 0.00000 -0.00122 -0.00122 -3.02022 D20 -0.86931 -0.00001 0.00000 -0.00151 -0.00151 -0.87082 D21 -3.11337 -0.00001 0.00000 -0.00031 -0.00031 -3.11368 D22 1.13710 -0.00003 0.00000 -0.00144 -0.00144 1.13566 D23 -2.90601 0.00002 0.00000 -0.00135 -0.00135 -2.90736 D24 1.13312 0.00002 0.00000 -0.00015 -0.00015 1.13297 D25 -0.89960 0.00000 0.00000 -0.00128 -0.00128 -0.90088 D26 0.56717 0.00000 0.00000 0.00123 0.00123 0.56840 D27 -1.53823 0.00002 0.00000 0.00114 0.00114 -1.53709 D28 2.74852 -0.00001 0.00000 0.00051 0.00051 2.74903 D29 -3.01201 0.00001 0.00000 -0.00057 -0.00057 -3.01258 D30 1.16577 0.00002 0.00000 -0.00066 -0.00066 1.16511 D31 -0.83066 -0.00001 0.00000 -0.00129 -0.00130 -0.83196 D32 -1.22288 -0.00005 0.00000 0.00028 0.00028 -1.22260 D33 2.95491 -0.00003 0.00000 0.00019 0.00019 2.95509 D34 0.95847 -0.00006 0.00000 -0.00044 -0.00045 0.95802 D35 0.98637 0.00000 0.00000 0.00001 0.00001 0.98638 D36 -1.25770 0.00000 0.00000 0.00123 0.00123 -1.25647 D37 3.01907 0.00002 0.00000 0.00117 0.00117 3.02023 D38 3.11345 0.00001 0.00000 0.00025 0.00025 3.11369 D39 0.86938 0.00001 0.00000 0.00146 0.00146 0.87084 D40 -1.13704 0.00003 0.00000 0.00140 0.00140 -1.13564 D41 -1.13305 -0.00002 0.00000 0.00009 0.00009 -1.13296 D42 2.90607 -0.00002 0.00000 0.00131 0.00131 2.90738 D43 0.89965 0.00000 0.00000 0.00124 0.00124 0.90090 D44 1.53824 -0.00002 0.00000 -0.00127 -0.00127 1.53697 D45 -2.74851 0.00001 0.00000 -0.00064 -0.00064 -2.74914 D46 -0.56716 0.00000 0.00000 -0.00136 -0.00136 -0.56852 D47 -1.16580 -0.00002 0.00000 0.00066 0.00066 -1.16514 D48 0.83064 0.00001 0.00000 0.00129 0.00129 0.83194 D49 3.01199 -0.00001 0.00000 0.00057 0.00057 3.01256 D50 -2.95487 0.00003 0.00000 -0.00025 -0.00025 -2.95512 D51 -0.95844 0.00006 0.00000 0.00038 0.00039 -0.95805 D52 1.22291 0.00005 0.00000 -0.00034 -0.00033 1.22258 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 1.76735 -0.00010 0.00000 -0.00084 -0.00084 1.76650 D55 -2.00548 -0.00011 0.00000 -0.00336 -0.00336 -2.00884 D56 -1.76742 0.00010 0.00000 0.00103 0.00103 -1.76640 D57 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00011 D58 2.51032 -0.00001 0.00000 -0.00237 -0.00237 2.50795 D59 2.00548 0.00011 0.00000 0.00335 0.00335 2.00883 D60 -2.51032 0.00001 0.00000 0.00247 0.00247 -2.50785 D61 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D62 1.90753 0.00008 0.00000 0.00184 0.00185 1.90938 D63 -2.69895 0.00004 0.00000 0.00283 0.00283 -2.69612 D64 -0.09957 0.00005 0.00000 0.00051 0.00051 -0.09907 D65 -1.90757 -0.00008 0.00000 -0.00185 -0.00185 -1.90941 D66 0.09951 -0.00005 0.00000 -0.00042 -0.00042 0.09909 D67 2.69895 -0.00004 0.00000 -0.00293 -0.00293 2.69602 D68 1.77938 -0.00005 0.00000 -0.00542 -0.00542 1.77396 D69 -2.48435 -0.00004 0.00000 -0.00517 -0.00517 -2.48952 D70 -0.41231 -0.00004 0.00000 -0.00507 -0.00507 -0.41738 D71 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D72 2.08972 -0.00001 0.00000 -0.00011 -0.00011 2.08961 D73 -2.15940 0.00001 0.00000 0.00002 0.00002 -2.15938 D74 -2.08973 0.00001 0.00000 0.00026 0.00026 -2.08947 D75 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D76 2.03406 0.00002 0.00000 0.00021 0.00021 2.03427 D77 2.15938 -0.00001 0.00000 0.00013 0.00013 2.15951 D78 -2.03409 -0.00002 0.00000 -0.00005 -0.00004 -2.03413 D79 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D80 0.44630 0.00004 0.00000 0.00511 0.00511 0.45141 D81 -1.27601 -0.00002 0.00000 0.00515 0.00515 -1.27086 D82 -1.77940 0.00005 0.00000 0.00535 0.00535 -1.77405 D83 0.41229 0.00004 0.00000 0.00500 0.00500 0.41729 D84 2.48433 0.00004 0.00000 0.00510 0.00510 2.48942 D85 -0.44629 -0.00004 0.00000 -0.00508 -0.00508 -0.45137 D86 1.27602 0.00002 0.00000 -0.00512 -0.00512 1.27090 D87 -0.15928 0.00006 0.00000 0.00065 0.00065 -0.15864 D88 1.92804 -0.00007 0.00000 -0.00091 -0.00091 1.92713 D89 -2.24079 -0.00002 0.00000 -0.00040 -0.00040 -2.24120 D90 0.15931 -0.00006 0.00000 -0.00068 -0.00068 0.15863 D91 -1.92801 0.00007 0.00000 0.00087 0.00087 -1.92714 D92 2.24082 0.00002 0.00000 0.00037 0.00037 2.24119 D93 -0.47987 -0.00003 0.00000 -0.00167 -0.00167 -0.48154 D94 -1.57953 -0.00001 0.00000 0.00222 0.00221 -1.57732 D95 1.57954 0.00001 0.00000 -0.00218 -0.00218 1.57736 D96 0.47987 0.00003 0.00000 0.00171 0.00170 0.48158 D97 -2.59176 -0.00001 0.00000 -0.00193 -0.00193 -2.59369 D98 2.59176 0.00001 0.00000 0.00195 0.00195 2.59372 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-2.763122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118577 0.704896 -0.656491 2 1 0 2.684031 1.245996 -1.412713 3 6 0 2.118993 -0.702893 -0.657418 4 1 0 2.684771 -1.242660 -1.414352 5 6 0 1.176931 -1.364433 0.115455 6 1 0 1.075513 -2.444646 0.020890 7 6 0 1.176096 1.364844 0.117243 8 1 0 1.074054 2.445125 0.024126 9 6 0 -0.739911 -0.694149 -0.999154 10 1 0 -0.460293 -1.343494 -1.811990 11 6 0 -0.740256 0.695041 -0.998202 12 1 0 -0.461043 1.345610 -1.810202 13 6 0 0.728376 0.778294 1.440562 14 1 0 1.416710 1.140895 2.216610 15 1 0 -0.254977 1.182406 1.704910 16 6 0 0.728803 -0.779898 1.439523 17 1 0 1.417280 -1.143155 2.215139 18 1 0 -0.254346 -1.184903 1.703266 19 8 0 -1.823047 1.147504 -0.247871 20 8 0 -1.822455 -1.148200 -0.249441 21 6 0 -2.430297 -0.000903 0.336232 22 1 0 -2.261579 -0.001608 1.421849 23 1 0 -3.507344 -0.001038 0.122713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088301 0.000000 3 C 1.407789 2.165158 0.000000 4 H 2.165156 2.488657 1.088302 0.000000 5 C 2.400984 3.379496 1.386525 2.151446 0.000000 6 H 3.386214 4.273569 2.140715 2.468684 1.089077 7 C 1.386531 2.151455 2.400977 3.379491 2.729278 8 H 2.140715 2.468692 3.386209 4.273568 3.812041 9 C 3.200891 3.957092 2.879270 3.493094 2.316444 10 H 3.490222 4.092879 2.897607 3.171705 2.529028 11 C 2.879200 3.493009 3.200884 3.957104 3.026098 12 H 2.897586 3.171658 3.490253 4.092919 3.706136 13 C 2.517078 3.490632 2.920489 4.007776 2.558983 14 H 2.989552 3.845665 3.486085 4.524731 3.278569 15 H 3.382010 4.285019 3.843264 4.924719 3.326127 16 C 2.920507 4.007794 2.517085 3.490638 1.515142 17 H 3.486168 4.524822 2.989618 3.845729 2.124949 18 H 3.843249 4.924699 3.381997 4.285007 2.145211 19 O 3.987390 4.656213 4.373944 5.233927 3.929593 20 O 4.373944 5.233908 3.987450 4.656289 3.029227 21 C 4.709130 5.547064 4.709158 5.547110 3.862648 22 H 4.899430 5.835265 4.899445 5.835291 3.922666 23 H 5.723329 6.499673 5.723362 6.499729 4.878660 6 7 8 9 10 6 H 0.000000 7 C 3.812036 0.000000 8 H 4.889772 1.089077 0.000000 9 C 2.720385 3.026033 3.767308 0.000000 10 H 2.632619 3.706050 4.480979 1.077283 0.000000 11 C 3.767386 2.316303 2.720233 1.389190 2.212748 12 H 4.481065 2.528960 2.632531 2.212732 2.689105 13 C 3.538830 1.515146 2.214522 3.205646 4.061282 14 H 4.218259 2.124945 2.573988 4.284803 5.091655 15 H 4.214455 2.145213 2.487130 3.326947 4.334848 16 C 2.214523 2.558987 3.538830 2.848090 3.507695 17 H 2.573987 3.278628 4.218304 3.897019 4.447829 18 H 2.487140 3.326086 4.214411 2.789208 3.524853 19 O 4.623573 3.029093 3.186063 2.264795 3.241703 20 O 3.186231 3.929523 4.623482 1.392886 2.082111 21 C 4.285093 3.862550 4.284967 2.263017 3.209100 22 H 4.366612 3.922600 4.366529 2.942166 3.937385 23 H 5.194628 4.878552 5.194482 3.065562 3.850945 11 12 13 14 15 11 C 0.000000 12 H 1.077285 0.000000 13 C 2.848049 3.507710 0.000000 14 H 3.896961 4.447818 1.098879 0.000000 15 H 2.789235 3.524927 1.095522 1.748742 0.000000 16 C 3.205633 4.061309 1.558193 2.183238 2.211084 17 H 4.284797 5.091701 2.183238 2.284050 2.909470 18 H 3.326895 4.334822 2.211086 2.909517 2.367310 19 O 1.392895 2.082109 3.081701 4.070595 2.504679 20 O 2.264803 3.241682 3.615830 4.670498 3.421724 21 C 2.263027 3.209087 3.435682 4.431590 2.829402 22 H 2.942174 3.937395 3.090053 3.932781 2.347011 23 H 3.065575 3.850918 4.503932 5.471264 3.805493 16 17 18 19 20 16 C 0.000000 17 H 1.098880 0.000000 18 H 1.095524 1.748740 0.000000 19 O 3.615816 4.670467 3.421678 0.000000 20 O 3.081746 4.070634 2.504670 2.295705 0.000000 21 C 3.435695 4.431578 2.829381 1.424348 1.424350 22 H 3.090054 3.932740 2.346991 2.073821 2.073816 23 H 4.503949 5.471252 3.805480 2.072037 2.072035 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098007 1.799913 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 2.110173 0.703954 -0.725744 2 1 0 2.650176 1.244431 -1.500780 3 6 0 2.110220 -0.703835 -0.725787 4 1 0 2.650264 -1.244226 -1.500855 5 6 0 1.194345 -1.364643 0.078550 6 1 0 1.089566 -2.444889 -0.011885 7 6 0 1.194226 1.364635 0.078624 8 1 0 1.089390 2.444884 -0.011720 9 6 0 -0.758504 -0.694559 -0.971824 10 1 0 -0.506354 -1.344489 -1.793134 11 6 0 -0.758483 0.694631 -0.971747 12 1 0 -0.506398 1.344616 -1.793037 13 6 0 0.790826 0.779035 1.416537 14 1 0 1.504790 1.141944 2.168924 15 1 0 -0.183049 1.183570 1.713332 16 6 0 0.790845 -0.779158 1.416477 17 1 0 1.504763 -1.142106 2.168890 18 1 0 -0.183042 -1.183740 1.713177 19 8 0 -1.815494 1.147849 -0.185948 20 8 0 -1.815504 -1.147855 -0.186073 21 6 0 -2.403165 -0.000032 0.418848 22 1 0 -2.198272 -0.000097 1.498223 23 1 0 -3.486744 -0.000020 0.241431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100698 1.0129534 0.9488490 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 650.5598537199 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 0.000007 -0.000344 0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000033633 0.000052634 0.000005618 2 1 0.000004716 0.000004431 0.000007911 3 6 -0.000032428 -0.000052927 0.000004586 4 1 0.000004755 -0.000004359 0.000008012 5 6 0.000102531 0.000010223 0.000022856 6 1 -0.000028062 0.000005828 -0.000014134 7 6 0.000105178 -0.000010219 0.000023242 8 1 -0.000028455 -0.000005837 -0.000014124 9 6 -0.000052430 0.000130514 -0.000034233 10 1 0.000023005 -0.000017867 0.000031479 11 6 -0.000055327 -0.000131062 -0.000034790 12 1 0.000023533 0.000017861 0.000032164 13 6 -0.000006095 0.000002335 -0.000036571 14 1 0.000012061 0.000000432 -0.000006310 15 1 0.000002587 -0.000010025 0.000046978 16 6 -0.000006591 -0.000002443 -0.000035310 17 1 0.000012028 -0.000000218 -0.000006327 18 1 0.000003384 0.000009926 0.000046549 19 8 0.000011466 0.000069978 -0.000020500 20 8 0.000013080 -0.000070116 -0.000020770 21 6 -0.000095219 0.000000322 -0.000002301 22 1 0.000016922 0.000000436 0.000010774 23 1 0.000002995 0.000000150 -0.000014801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131062 RMS 0.000039450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049791 RMS 0.000012888 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18890 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R7 R10 D58 D60 D63 1 -0.56681 -0.56665 -0.16935 0.16894 0.14607 D67 R13 D56 D54 D13 1 -0.14572 0.13202 -0.11818 0.11751 -0.10474 RFO step: Lambda0=2.255711570D-07 Lambda=-9.68026878D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113959 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62031 R4 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R5 2.62015 -0.00004 0.00000 0.00021 0.00021 2.62036 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 4.37745 0.00004 0.00000 -0.00225 -0.00225 4.37520 R8 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86317 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 4.37718 0.00004 0.00000 -0.00109 -0.00109 4.37609 R11 2.86321 -0.00001 0.00000 -0.00008 -0.00008 2.86313 R12 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63217 0.00002 0.00000 0.00011 0.00011 2.63228 R15 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03574 R16 2.63219 0.00002 0.00000 -0.00001 -0.00001 2.63218 R17 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R18 2.07024 0.00002 0.00000 0.00004 0.00004 2.07027 R19 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R20 4.43521 0.00001 0.00000 0.00831 0.00831 4.44352 R21 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R22 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R23 4.43517 0.00001 0.00000 0.00834 0.00834 4.44351 R24 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R25 2.69163 0.00004 0.00000 0.00031 0.00031 2.69195 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A2 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A3 2.06751 0.00000 0.00000 -0.00007 -0.00007 2.06744 A4 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A5 2.06753 0.00000 0.00000 -0.00016 -0.00016 2.06737 A6 2.09934 0.00000 0.00000 0.00006 0.00006 2.09940 A7 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A8 1.72740 0.00000 0.00000 0.00006 0.00006 1.72746 A9 2.09903 0.00000 0.00000 -0.00039 -0.00039 2.09863 A10 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73927 A11 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A12 1.63495 0.00000 0.00000 0.00104 0.00104 1.63599 A13 2.08071 0.00000 0.00000 0.00016 0.00016 2.08087 A14 1.72744 0.00000 0.00000 -0.00016 -0.00016 1.72728 A15 2.09900 0.00000 0.00000 -0.00027 -0.00028 2.09873 A16 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A17 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A18 1.63502 0.00000 0.00000 0.00078 0.00078 1.63579 A19 1.54465 -0.00002 0.00000 -0.00033 -0.00033 1.54432 A20 1.86422 0.00000 0.00000 0.00019 0.00019 1.86441 A21 1.86482 0.00000 0.00000 0.00075 0.00075 1.86558 A22 2.21848 0.00001 0.00000 -0.00011 -0.00011 2.21837 A23 1.99474 -0.00002 0.00000 -0.00026 -0.00026 1.99448 A24 1.90225 0.00002 0.00000 0.00003 0.00003 1.90228 A25 1.86429 0.00000 0.00000 -0.00007 -0.00007 1.86421 A26 1.54471 -0.00002 0.00000 -0.00069 -0.00069 1.54402 A27 1.86481 0.00000 0.00000 0.00072 0.00072 1.86553 A28 2.21845 0.00001 0.00000 0.00008 0.00008 2.21853 A29 1.90223 0.00002 0.00000 0.00015 0.00015 1.90238 A30 1.99472 -0.00002 0.00000 -0.00015 -0.00015 1.99457 A31 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87942 A32 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A33 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A34 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A35 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A36 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A37 2.15583 0.00001 0.00000 0.00004 0.00003 2.15587 A38 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A39 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87939 A40 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A41 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A42 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A43 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A44 2.15586 0.00001 0.00000 -0.00003 -0.00004 2.15583 A45 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00001 0.00000 0.00001 0.00001 1.86547 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A49 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A50 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A51 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05720 -0.00001 0.00000 -0.00234 -0.00234 1.05486 A54 1.82363 0.00001 0.00000 -0.00012 -0.00012 1.82351 A55 1.82363 0.00001 0.00000 -0.00006 -0.00007 1.82356 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89999 0.00000 0.00000 0.00001 0.00001 -2.89998 D3 2.89997 0.00000 0.00000 0.00013 0.00013 2.90010 D4 -0.00002 0.00000 0.00000 0.00014 0.00014 0.00012 D5 -0.09819 0.00001 0.00000 0.00079 0.00079 -0.09740 D6 1.75990 0.00000 0.00000 0.00017 0.00017 1.76007 D7 -2.78431 0.00000 0.00000 0.00091 0.00091 -2.78340 D8 -2.99689 0.00001 0.00000 0.00065 0.00065 -2.99624 D9 -1.13880 0.00000 0.00000 0.00003 0.00003 -1.13877 D10 0.60018 0.00000 0.00000 0.00077 0.00077 0.60095 D11 2.99686 -0.00001 0.00000 -0.00047 -0.00047 2.99640 D12 1.13876 0.00000 0.00000 0.00005 0.00005 1.13881 D13 -0.60011 0.00000 0.00000 -0.00112 -0.00112 -0.60123 D14 0.09814 -0.00001 0.00000 -0.00046 -0.00046 0.09768 D15 -1.75996 0.00000 0.00000 0.00006 0.00006 -1.75990 D16 2.78435 0.00000 0.00000 -0.00111 -0.00111 2.78324 D17 1.25649 0.00000 0.00000 -0.00036 -0.00036 1.25612 D18 -0.98637 0.00000 0.00000 -0.00016 -0.00016 -0.98653 D19 -3.02022 -0.00002 0.00000 -0.00066 -0.00066 -3.02088 D20 -0.87082 0.00001 0.00000 -0.00037 -0.00037 -0.87119 D21 -3.11368 0.00000 0.00000 -0.00017 -0.00017 -3.11385 D22 1.13566 -0.00002 0.00000 -0.00066 -0.00066 1.13499 D23 -2.90736 0.00001 0.00000 -0.00052 -0.00052 -2.90788 D24 1.13297 0.00000 0.00000 -0.00032 -0.00032 1.13265 D25 -0.90088 -0.00002 0.00000 -0.00082 -0.00082 -0.90170 D26 0.56840 0.00000 0.00000 0.00115 0.00115 0.56956 D27 -1.53709 0.00000 0.00000 0.00151 0.00151 -1.53558 D28 2.74903 0.00000 0.00000 0.00140 0.00140 2.75043 D29 -3.01258 0.00001 0.00000 0.00056 0.00056 -3.01202 D30 1.16511 0.00001 0.00000 0.00092 0.00092 1.16603 D31 -0.83196 0.00001 0.00000 0.00081 0.00081 -0.83115 D32 -1.22260 0.00000 0.00000 0.00052 0.00052 -1.22208 D33 2.95509 0.00000 0.00000 0.00088 0.00088 2.95597 D34 0.95802 0.00000 0.00000 0.00077 0.00077 0.95879 D35 0.98638 0.00000 0.00000 0.00009 0.00009 0.98648 D36 -1.25647 0.00000 0.00000 0.00028 0.00028 -1.25619 D37 3.02023 0.00002 0.00000 0.00058 0.00058 3.02082 D38 3.11369 0.00000 0.00000 0.00008 0.00008 3.11377 D39 0.87084 -0.00001 0.00000 0.00026 0.00026 0.87110 D40 -1.13564 0.00002 0.00000 0.00056 0.00056 -1.13508 D41 -1.13296 0.00000 0.00000 0.00023 0.00023 -1.13272 D42 2.90738 -0.00001 0.00000 0.00042 0.00042 2.90779 D43 0.90090 0.00002 0.00000 0.00072 0.00072 0.90161 D44 1.53697 0.00000 0.00000 -0.00100 -0.00100 1.53597 D45 -2.74914 0.00000 0.00000 -0.00091 -0.00090 -2.75005 D46 -0.56852 0.00000 0.00000 -0.00066 -0.00066 -0.56918 D47 -1.16514 -0.00001 0.00000 -0.00091 -0.00091 -1.16605 D48 0.83194 -0.00001 0.00000 -0.00082 -0.00082 0.83112 D49 3.01256 -0.00001 0.00000 -0.00057 -0.00057 3.01199 D50 -2.95512 0.00000 0.00000 -0.00077 -0.00077 -2.95589 D51 -0.95805 0.00000 0.00000 -0.00068 -0.00067 -0.95872 D52 1.22258 0.00000 0.00000 -0.00043 -0.00043 1.22215 D53 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D54 1.76650 -0.00002 0.00000 -0.00093 -0.00093 1.76557 D55 -2.00884 -0.00001 0.00000 -0.00085 -0.00085 -2.00970 D56 -1.76640 0.00002 0.00000 0.00035 0.00035 -1.76604 D57 0.00011 0.00000 0.00000 -0.00060 -0.00060 -0.00048 D58 2.50795 0.00001 0.00000 -0.00052 -0.00052 2.50743 D59 2.00883 0.00001 0.00000 0.00101 0.00101 2.00984 D60 -2.50785 -0.00001 0.00000 0.00006 0.00006 -2.50779 D61 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00012 D62 1.90938 0.00001 0.00000 0.00111 0.00111 1.91048 D63 -2.69612 -0.00002 0.00000 0.00100 0.00100 -2.69512 D64 -0.09907 0.00000 0.00000 0.00048 0.00048 -0.09859 D65 -1.90941 -0.00001 0.00000 -0.00106 -0.00106 -1.91048 D66 0.09909 0.00000 0.00000 -0.00070 -0.00070 0.09839 D67 2.69602 0.00002 0.00000 -0.00056 -0.00056 2.69546 D68 1.77396 -0.00001 0.00000 -0.00307 -0.00307 1.77088 D69 -2.48952 -0.00001 0.00000 -0.00309 -0.00309 -2.49261 D70 -0.41738 -0.00001 0.00000 -0.00335 -0.00335 -0.42073 D71 0.00007 0.00000 0.00000 -0.00027 -0.00027 -0.00020 D72 2.08961 -0.00001 0.00000 -0.00072 -0.00072 2.08889 D73 -2.15938 -0.00001 0.00000 -0.00095 -0.00095 -2.16032 D74 -2.08947 0.00001 0.00000 0.00014 0.00014 -2.08933 D75 0.00007 0.00000 0.00000 -0.00031 -0.00031 -0.00024 D76 2.03427 0.00000 0.00000 -0.00054 -0.00054 2.03374 D77 2.15951 0.00001 0.00000 0.00040 0.00040 2.15991 D78 -2.03413 0.00000 0.00000 -0.00005 -0.00005 -2.03418 D79 0.00007 0.00000 0.00000 -0.00028 -0.00028 -0.00021 D80 0.45141 0.00001 0.00000 0.00350 0.00350 0.45490 D81 -1.27086 0.00001 0.00000 0.00392 0.00392 -1.26694 D82 -1.77405 0.00001 0.00000 0.00348 0.00348 -1.77057 D83 0.41729 0.00001 0.00000 0.00377 0.00377 0.42106 D84 2.48942 0.00001 0.00000 0.00353 0.00353 2.49295 D85 -0.45137 -0.00001 0.00000 -0.00368 -0.00368 -0.45505 D86 1.27090 -0.00001 0.00000 -0.00420 -0.00420 1.26670 D87 -0.15864 0.00000 0.00000 0.00099 0.00099 -0.15765 D88 1.92713 -0.00002 0.00000 0.00085 0.00085 1.92798 D89 -2.24120 0.00000 0.00000 0.00103 0.00103 -2.24017 D90 0.15863 0.00000 0.00000 -0.00091 -0.00091 0.15772 D91 -1.92714 0.00002 0.00000 -0.00074 -0.00074 -1.92788 D92 2.24119 0.00000 0.00000 -0.00096 -0.00096 2.24023 D93 -0.48154 0.00001 0.00000 -0.00120 -0.00120 -0.48274 D94 -1.57732 0.00001 0.00000 0.00128 0.00128 -1.57604 D95 1.57736 -0.00001 0.00000 -0.00131 -0.00131 1.57605 D96 0.48158 -0.00001 0.00000 0.00117 0.00117 0.48274 D97 -2.59369 0.00000 0.00000 -0.00122 -0.00122 -2.59491 D98 2.59372 0.00000 0.00000 0.00125 0.00125 2.59497 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006282 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-3.712241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118183 0.704864 -0.656703 2 1 0 2.683563 1.246028 -1.412933 3 6 0 2.118512 -0.702892 -0.657676 4 1 0 2.684143 -1.242753 -1.414646 5 6 0 1.176326 -1.364261 0.115392 6 1 0 1.074303 -2.444397 0.020683 7 6 0 1.175837 1.364790 0.117351 8 1 0 1.073226 2.444989 0.024021 9 6 0 -0.739588 -0.694212 -0.998483 10 1 0 -0.459657 -1.343476 -1.811269 11 6 0 -0.740102 0.695005 -0.997618 12 1 0 -0.460296 1.345612 -1.809357 13 6 0 0.729440 0.778332 1.441109 14 1 0 1.418902 1.140809 2.216234 15 1 0 -0.253544 1.182305 1.707121 16 6 0 0.729872 -0.779826 1.440048 17 1 0 1.419715 -1.142979 2.214512 18 1 0 -0.252829 -1.184696 1.705716 19 8 0 -1.823477 1.147577 -0.248201 20 8 0 -1.822796 -1.148407 -0.249713 21 6 0 -2.431815 -0.000990 0.334903 22 1 0 -2.264870 -0.001639 1.420805 23 1 0 -3.508458 -0.001155 0.119388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.407756 2.165175 0.000000 4 H 2.165179 2.488782 1.088297 0.000000 5 C 2.400938 3.379519 1.386636 2.151579 0.000000 6 H 3.386205 4.273665 2.140884 2.468947 1.089070 7 C 1.386607 2.151537 2.400961 3.379539 2.729052 8 H 2.140877 2.468912 3.386220 4.273670 3.811740 9 C 3.200168 3.956546 2.878360 3.492280 2.315256 10 H 3.489123 4.091947 2.896218 3.170321 2.527626 11 C 2.878561 3.492505 3.200211 3.956548 3.025238 12 H 2.896156 3.170318 3.488980 4.091812 3.704943 13 C 2.516906 3.490399 2.920350 4.007615 2.558894 14 H 2.988780 3.844644 3.485405 4.523880 3.278377 15 H 3.382410 4.285486 3.843550 4.925072 3.326128 16 C 2.920287 4.007555 2.516881 3.490380 1.515124 17 H 3.485148 4.523607 2.988555 3.844414 2.124738 18 H 3.843586 4.925118 3.382457 4.285538 2.145660 19 O 3.987424 4.656146 4.373920 5.233823 3.929421 20 O 4.373964 5.233896 3.987333 4.656014 3.028964 21 C 4.709989 5.547709 4.709921 5.547605 3.863337 22 H 4.901666 5.837270 4.901619 5.837197 3.924623 23 H 5.723623 6.499584 5.723553 6.499472 4.879065 6 7 8 9 10 6 H 0.000000 7 C 3.811767 0.000000 8 H 4.889388 1.089068 0.000000 9 C 2.718833 3.025463 3.766483 0.000000 10 H 2.630800 3.705283 4.480010 1.077277 0.000000 11 C 3.766279 2.315727 2.719256 1.389217 2.212709 12 H 4.479756 2.527746 2.630892 2.212781 2.689089 13 C 3.538718 1.515103 2.214514 3.205937 4.061278 14 H 4.218163 2.124748 2.574136 4.284949 5.091310 15 H 4.214288 2.145646 2.487472 3.328340 4.336025 16 C 2.214504 2.558865 3.538709 2.848346 3.507669 17 H 2.574080 3.278180 4.218035 3.897091 4.447376 18 H 2.487461 3.326239 4.214397 2.791093 3.526637 19 O 4.622955 3.029306 3.185636 2.264933 3.241686 20 O 3.185261 3.929719 4.623242 1.392943 2.081983 21 C 4.285072 3.863656 4.285415 2.263208 3.209008 22 H 4.367778 3.924867 4.368052 2.942634 3.937717 23 H 5.194312 4.879388 5.194665 3.065389 3.850253 11 12 13 14 15 11 C 0.000000 12 H 1.077265 0.000000 13 C 2.848488 3.507535 0.000000 14 H 3.897292 4.447326 1.098894 0.000000 15 H 2.791024 3.526334 1.095542 1.748712 0.000000 16 C 3.205958 4.061111 1.558158 2.183132 2.210970 17 H 4.284948 5.091075 2.183133 2.283789 2.909327 18 H 3.328472 4.336040 2.210961 2.909174 2.367002 19 O 1.392892 2.081991 3.083423 4.072654 2.507824 20 O 2.264897 3.241763 3.617334 4.672260 3.424028 21 C 2.263165 3.209062 3.438687 4.435216 2.833379 22 H 2.942618 3.937705 3.094294 3.938029 2.351411 23 H 3.065312 3.850342 4.507141 5.475374 3.809979 16 17 18 19 20 16 C 0.000000 17 H 1.098890 0.000000 18 H 1.095536 1.748719 0.000000 19 O 3.617272 4.672248 3.424066 0.000000 20 O 3.083384 4.072630 2.507950 2.295985 0.000000 21 C 3.438633 4.435240 2.833420 1.424532 1.424516 22 H 3.094256 3.938121 2.351405 2.073911 2.073918 23 H 4.507096 5.475418 3.810030 2.072165 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109635 0.703638 -0.726918 2 1 0 2.649293 1.243971 -1.502294 3 6 0 2.109506 -0.704118 -0.726689 4 1 0 2.649062 -1.244811 -1.501881 5 6 0 1.193790 -1.364517 0.078355 6 1 0 1.088298 -2.444700 -0.011920 7 6 0 1.194193 1.364535 0.077978 8 1 0 1.088813 2.444688 -0.012761 9 6 0 -0.758478 -0.694781 -0.970697 10 1 0 -0.506379 -1.344829 -1.791921 11 6 0 -0.758543 0.694436 -0.971013 12 1 0 -0.506139 1.344259 -1.792306 13 6 0 0.792621 0.779352 1.416573 14 1 0 1.508000 1.142260 2.167637 15 1 0 -0.180687 1.183876 1.715313 16 6 0 0.792545 -0.778807 1.416842 17 1 0 1.508064 -1.141529 2.167857 18 1 0 -0.180736 -1.183125 1.715924 19 8 0 -1.815829 1.148004 -0.185793 20 8 0 -1.815894 -1.147980 -0.185348 21 6 0 -2.404456 0.000136 0.418532 22 1 0 -2.200900 0.000356 1.498169 23 1 0 -3.487769 0.000145 0.239534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100557 1.0126956 0.9486293 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 650.5230324031 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 0.000115 -0.000190 0.000027 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668968 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000007726 -0.000012099 -0.000005065 2 1 0.000000214 -0.000001050 -0.000000663 3 6 -0.000004492 0.000010333 -0.000002288 4 1 -0.000000366 0.000000651 -0.000001279 5 6 -0.000004678 0.000010949 0.000000084 6 1 0.000000407 0.000000052 -0.000005286 7 6 -0.000019543 -0.000007125 -0.000004050 8 1 0.000004546 0.000000737 -0.000002682 9 6 -0.000008168 -0.000028905 0.000011001 10 1 0.000000117 -0.000002069 0.000000846 11 6 0.000013625 0.000030831 0.000017900 12 1 -0.000005338 0.000001899 -0.000004018 13 6 0.000006871 0.000005314 0.000014403 14 1 -0.000003484 -0.000001466 0.000000941 15 1 -0.000007989 0.000004949 -0.000009776 16 6 0.000006665 -0.000006428 0.000009368 17 1 -0.000003271 0.000001090 0.000001426 18 1 -0.000010252 -0.000005401 -0.000008144 19 8 -0.000016259 -0.000051356 0.000016148 20 8 -0.000011744 0.000050752 0.000017796 21 6 0.000043963 -0.000000884 -0.000039243 22 1 0.000010283 0.000000066 -0.000004132 23 1 0.000001167 -0.000000841 -0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051356 RMS 0.000014356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043910 RMS 0.000006038 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00053 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09336 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16199 Eigenvalues --- 0.16905 0.18887 0.23001 0.23905 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33286 0.33980 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R7 R10 D58 D60 D63 1 -0.56580 -0.56441 -0.17197 0.17119 0.14867 D67 R13 D56 D54 D13 1 -0.14797 0.13154 -0.11598 0.11502 -0.10612 RFO step: Lambda0=1.086265031D-08 Lambda=-7.51382305D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029026 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62031 0.00001 0.00000 0.00005 0.00005 2.62036 R4 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R5 2.62036 0.00000 0.00000 -0.00012 -0.00012 2.62024 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37520 -0.00001 0.00000 0.00171 0.00171 4.37691 R8 2.86317 0.00000 0.00000 -0.00005 -0.00005 2.86312 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 4.37609 -0.00001 0.00000 -0.00122 -0.00122 4.37486 R11 2.86313 0.00000 0.00000 0.00008 0.00008 2.86321 R12 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63228 -0.00002 0.00000 -0.00020 -0.00020 2.63208 R15 2.03574 0.00000 0.00000 0.00003 0.00003 2.03577 R16 2.63218 -0.00001 0.00000 0.00012 0.00012 2.63230 R17 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R18 2.07027 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44352 0.00000 0.00000 -0.00165 -0.00165 4.44187 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07026 0.00000 0.00000 0.00003 0.00003 2.07030 R23 4.44351 -0.00001 0.00000 -0.00179 -0.00179 4.44172 R24 2.69198 -0.00004 0.00000 -0.00023 -0.00023 2.69175 R25 2.69195 -0.00004 0.00000 -0.00013 -0.00013 2.69182 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A2 2.09937 0.00000 0.00000 0.00004 0.00004 2.09942 A3 2.06744 0.00000 0.00000 -0.00010 -0.00010 2.06734 A4 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A5 2.06737 0.00000 0.00000 0.00012 0.00012 2.06749 A6 2.09940 0.00000 0.00000 -0.00005 -0.00005 2.09935 A7 2.08084 0.00000 0.00000 0.00001 0.00001 2.08085 A8 1.72746 0.00000 0.00000 -0.00031 -0.00031 1.72714 A9 2.09863 0.00000 0.00000 0.00025 0.00025 2.09888 A10 1.73927 0.00000 0.00000 -0.00001 -0.00001 1.73925 A11 2.01639 0.00000 0.00000 0.00008 0.00008 2.01648 A12 1.63599 0.00000 0.00000 -0.00045 -0.00045 1.63554 A13 2.08087 0.00000 0.00000 -0.00009 -0.00009 2.08078 A14 1.72728 0.00000 0.00000 0.00027 0.00027 1.72755 A15 2.09873 0.00000 0.00000 -0.00007 -0.00007 2.09866 A16 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A17 2.01644 0.00000 0.00000 -0.00006 -0.00006 2.01638 A18 1.63579 0.00000 0.00000 0.00021 0.00021 1.63600 A19 1.54432 0.00000 0.00000 -0.00050 -0.00050 1.54382 A20 1.86441 0.00000 0.00000 -0.00034 -0.00034 1.86407 A21 1.86558 0.00001 0.00000 -0.00009 -0.00009 1.86549 A22 2.21837 0.00000 0.00000 0.00032 0.00032 2.21870 A23 1.99448 0.00000 0.00000 0.00016 0.00016 1.99464 A24 1.90228 -0.00001 0.00000 0.00011 0.00011 1.90239 A25 1.86421 0.00000 0.00000 0.00031 0.00031 1.86452 A26 1.54402 0.00000 0.00000 0.00047 0.00047 1.54449 A27 1.86553 0.00001 0.00000 0.00007 0.00007 1.86560 A28 2.21853 0.00000 0.00000 -0.00017 -0.00017 2.21836 A29 1.90238 -0.00001 0.00000 -0.00020 -0.00020 1.90217 A30 1.99457 0.00000 0.00000 -0.00015 -0.00015 1.99442 A31 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87942 A32 1.91110 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A33 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A34 1.84424 0.00000 0.00000 0.00005 0.00005 1.84429 A35 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A36 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A37 2.15587 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A38 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A39 1.87939 0.00000 0.00000 0.00012 0.00012 1.87950 A40 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A43 1.84426 0.00000 0.00000 -0.00002 -0.00002 1.84424 A44 2.15583 -0.00001 0.00000 0.00002 0.00002 2.15584 A45 1.86545 0.00000 0.00000 0.00003 0.00003 1.86548 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91789 0.00000 0.00000 0.00004 0.00004 1.91792 A49 1.91613 0.00000 0.00000 0.00004 0.00004 1.91618 A50 1.91792 0.00000 0.00000 -0.00006 -0.00006 1.91785 A51 1.91616 0.00000 0.00000 -0.00003 -0.00003 1.91612 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05486 0.00001 0.00000 0.00049 0.00049 1.05535 A54 1.82351 0.00000 0.00000 0.00033 0.00033 1.82384 A55 1.82356 0.00000 0.00000 0.00016 0.00016 1.82372 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89998 0.00000 0.00000 -0.00021 -0.00021 -2.90019 D3 2.90010 0.00000 0.00000 -0.00019 -0.00019 2.89992 D4 0.00012 0.00000 0.00000 -0.00039 -0.00039 -0.00027 D5 -0.09740 0.00000 0.00000 -0.00044 -0.00044 -0.09784 D6 1.76007 0.00000 0.00000 -0.00029 -0.00029 1.75978 D7 -2.78340 0.00000 0.00000 0.00011 0.00011 -2.78329 D8 -2.99624 0.00000 0.00000 -0.00025 -0.00025 -2.99649 D9 -1.13877 0.00000 0.00000 -0.00010 -0.00010 -1.13887 D10 0.60095 0.00000 0.00000 0.00030 0.00030 0.60125 D11 2.99640 0.00000 0.00000 -0.00025 -0.00025 2.99614 D12 1.13881 0.00000 0.00000 -0.00004 -0.00004 1.13877 D13 -0.60123 0.00000 0.00000 0.00062 0.00062 -0.60061 D14 0.09768 0.00000 0.00000 -0.00047 -0.00047 0.09721 D15 -1.75990 0.00000 0.00000 -0.00026 -0.00026 -1.76016 D16 2.78324 0.00000 0.00000 0.00040 0.00040 2.78364 D17 1.25612 0.00000 0.00000 0.00016 0.00016 1.25628 D18 -0.98653 0.00000 0.00000 0.00006 0.00006 -0.98647 D19 -3.02088 0.00000 0.00000 0.00015 0.00015 -3.02073 D20 -0.87119 0.00000 0.00000 0.00024 0.00024 -0.87095 D21 -3.11385 0.00000 0.00000 0.00015 0.00015 -3.11370 D22 1.13499 0.00001 0.00000 0.00023 0.00023 1.13523 D23 -2.90788 0.00000 0.00000 0.00025 0.00025 -2.90763 D24 1.13265 0.00000 0.00000 0.00016 0.00016 1.13281 D25 -0.90170 0.00001 0.00000 0.00025 0.00025 -0.90145 D26 0.56956 0.00000 0.00000 -0.00080 -0.00080 0.56876 D27 -1.53558 0.00000 0.00000 -0.00086 -0.00086 -1.53644 D28 2.75043 0.00000 0.00000 -0.00085 -0.00085 2.74958 D29 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D30 1.16603 0.00000 0.00000 -0.00004 -0.00004 1.16599 D31 -0.83115 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D32 -1.22208 0.00000 0.00000 -0.00021 -0.00021 -1.22229 D33 2.95597 0.00000 0.00000 -0.00027 -0.00027 2.95571 D34 0.95879 0.00000 0.00000 -0.00026 -0.00026 0.95854 D35 0.98648 0.00000 0.00000 0.00008 0.00008 0.98655 D36 -1.25619 0.00000 0.00000 0.00002 0.00002 -1.25617 D37 3.02082 -0.00001 0.00000 0.00002 0.00002 3.02084 D38 3.11377 0.00000 0.00000 0.00006 0.00006 3.11383 D39 0.87110 0.00000 0.00000 0.00001 0.00001 0.87111 D40 -1.13508 -0.00001 0.00000 0.00001 0.00001 -1.13507 D41 -1.13272 0.00000 0.00000 0.00005 0.00005 -1.13267 D42 2.90779 0.00000 0.00000 0.00000 0.00000 2.90779 D43 0.90161 -0.00001 0.00000 0.00000 0.00000 0.90161 D44 1.53597 0.00000 0.00000 -0.00047 -0.00047 1.53550 D45 -2.75005 0.00000 0.00000 -0.00045 -0.00045 -2.75050 D46 -0.56918 0.00000 0.00000 -0.00049 -0.00049 -0.56967 D47 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D48 0.83112 0.00000 0.00000 0.00009 0.00009 0.83121 D49 3.01199 0.00000 0.00000 0.00005 0.00005 3.01204 D50 -2.95589 0.00000 0.00000 -0.00003 -0.00003 -2.95592 D51 -0.95872 0.00000 0.00000 -0.00001 -0.00001 -0.95874 D52 1.22215 0.00000 0.00000 -0.00006 -0.00006 1.22209 D53 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D54 1.76557 0.00000 0.00000 0.00077 0.00077 1.76634 D55 -2.00970 -0.00001 0.00000 -0.00017 -0.00017 -2.00987 D56 -1.76604 0.00000 0.00000 0.00077 0.00077 -1.76527 D57 -0.00048 0.00000 0.00000 0.00157 0.00157 0.00109 D58 2.50743 0.00000 0.00000 0.00063 0.00063 2.50806 D59 2.00984 0.00000 0.00000 -0.00026 -0.00027 2.00957 D60 -2.50779 0.00000 0.00000 0.00054 0.00054 -2.50725 D61 0.00012 0.00000 0.00000 -0.00040 -0.00040 -0.00028 D62 1.91048 0.00000 0.00000 -0.00033 -0.00033 1.91015 D63 -2.69512 0.00000 0.00000 -0.00089 -0.00089 -2.69601 D64 -0.09859 0.00000 0.00000 0.00007 0.00007 -0.09852 D65 -1.91048 0.00000 0.00000 0.00028 0.00028 -1.91019 D66 0.09839 0.00000 0.00000 0.00057 0.00057 0.09896 D67 2.69546 -0.00001 0.00000 -0.00024 -0.00024 2.69523 D68 1.77088 0.00000 0.00000 -0.00008 -0.00008 1.77081 D69 -2.49261 0.00000 0.00000 -0.00010 -0.00010 -2.49270 D70 -0.42073 0.00000 0.00000 -0.00004 -0.00004 -0.42077 D71 -0.00020 0.00000 0.00000 0.00070 0.00070 0.00049 D72 2.08889 0.00000 0.00000 0.00082 0.00082 2.08971 D73 -2.16032 0.00001 0.00000 0.00082 0.00082 -2.15950 D74 -2.08933 0.00000 0.00000 0.00069 0.00069 -2.08864 D75 -0.00024 0.00000 0.00000 0.00081 0.00081 0.00058 D76 2.03374 0.00000 0.00000 0.00081 0.00081 2.03455 D77 2.15991 -0.00001 0.00000 0.00060 0.00060 2.16051 D78 -2.03418 0.00000 0.00000 0.00073 0.00073 -2.03346 D79 -0.00021 0.00000 0.00000 0.00073 0.00073 0.00052 D80 0.45490 0.00000 0.00000 -0.00025 -0.00025 0.45465 D81 -1.26694 0.00000 0.00000 -0.00035 -0.00035 -1.26729 D82 -1.77057 0.00000 0.00000 -0.00097 -0.00097 -1.77154 D83 0.42106 0.00000 0.00000 -0.00106 -0.00106 0.42000 D84 2.49295 0.00000 0.00000 -0.00105 -0.00105 2.49190 D85 -0.45505 0.00000 0.00000 0.00074 0.00074 -0.45431 D86 1.26670 0.00000 0.00000 0.00112 0.00112 1.26782 D87 -0.15765 0.00000 0.00000 -0.00054 -0.00054 -0.15818 D88 1.92798 0.00000 0.00000 -0.00058 -0.00058 1.92740 D89 -2.24017 0.00000 0.00000 -0.00053 -0.00053 -2.24070 D90 0.15772 0.00000 0.00000 0.00029 0.00029 0.15801 D91 -1.92788 0.00000 0.00000 0.00027 0.00027 -1.92761 D92 2.24023 0.00000 0.00000 0.00033 0.00033 2.24056 D93 -0.48274 0.00000 0.00000 0.00030 0.00030 -0.48244 D94 -1.57604 -0.00001 0.00000 -0.00028 -0.00028 -1.57633 D95 1.57605 0.00001 0.00000 0.00031 0.00031 1.57636 D96 0.48274 0.00000 0.00000 -0.00028 -0.00028 0.48247 D97 -2.59491 0.00000 0.00000 0.00023 0.00023 -2.59469 D98 2.59497 0.00000 0.00000 -0.00036 -0.00036 2.59461 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-3.213765D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,9) 2.3153 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5151 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,11) 2.3157 -DE/DX = 0.0 ! ! R11 R(7,13) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R16 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0989 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0955 -DE/DX = 0.0 ! ! R23 R(18,22) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7789 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2852 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.4554 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7795 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.4515 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.2869 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.2234 -DE/DX = 0.0 ! ! A8 A(3,5,9) 98.9761 -DE/DX = 0.0 ! ! A9 A(3,5,16) 120.2429 -DE/DX = 0.0 ! ! A10 A(6,5,9) 99.6526 -DE/DX = 0.0 ! ! A11 A(6,5,16) 115.5309 -DE/DX = 0.0 ! ! A12 A(9,5,16) 93.7354 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2253 -DE/DX = 0.0 ! ! A14 A(1,7,11) 98.9659 -DE/DX = 0.0 ! ! A15 A(1,7,13) 120.2483 -DE/DX = 0.0 ! ! A16 A(8,7,11) 99.652 -DE/DX = 0.0 ! ! A17 A(8,7,13) 115.5334 -DE/DX = 0.0 ! ! A18 A(11,7,13) 93.724 -DE/DX = 0.0 ! ! A19 A(5,9,10) 88.4832 -DE/DX = 0.0 ! ! A20 A(5,9,11) 106.8228 -DE/DX = 0.0 ! ! A21 A(5,9,20) 106.8897 -DE/DX = 0.0 ! ! A22 A(10,9,11) 127.1034 -DE/DX = 0.0 ! ! A23 A(10,9,20) 114.2752 -DE/DX = 0.0 ! ! A24 A(11,9,20) 108.9926 -DE/DX = 0.0 ! ! A25 A(7,11,9) 106.8116 -DE/DX = 0.0 ! ! A26 A(7,11,12) 88.4657 -DE/DX = 0.0 ! ! A27 A(7,11,19) 106.887 -DE/DX = 0.0 ! ! A28 A(9,11,12) 127.1122 -DE/DX = 0.0 ! ! A29 A(9,11,19) 108.9982 -DE/DX = 0.0 ! ! A30 A(12,11,19) 114.2806 -DE/DX = 0.0 ! ! A31 A(7,13,14) 107.683 -DE/DX = 0.0 ! ! A32 A(7,13,15) 109.4982 -DE/DX = 0.0 ! ! A33 A(7,13,16) 112.7306 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6671 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2786 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6636 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5221 -DE/DX = 0.0 ! ! A38 A(5,16,13) 112.7313 -DE/DX = 0.0 ! ! A39 A(5,16,17) 107.681 -DE/DX = 0.0 ! ! A40 A(5,16,18) 109.4982 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2789 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6632 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6684 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5197 -DE/DX = 0.0 ! ! A45 A(11,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8835 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8868 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7864 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8885 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7878 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4392 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.4792 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.4822 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -166.1565 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 166.1638 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0071 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -5.5807 -DE/DX = 0.0 ! ! D6 D(2,1,7,11) 100.8446 -DE/DX = 0.0 ! ! D7 D(2,1,7,13) -159.4768 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -171.6719 -DE/DX = 0.0 ! ! D9 D(3,1,7,11) -65.2467 -DE/DX = 0.0 ! ! D10 D(3,1,7,13) 34.4319 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 171.6809 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 65.2491 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) -34.4479 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 5.5967 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -100.8351 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) 159.4679 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) 71.9706 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) -56.524 -DE/DX = 0.0 ! ! D19 D(3,5,9,20) -173.0834 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -49.9155 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -178.4102 -DE/DX = 0.0 ! ! D22 D(6,5,9,20) 65.0304 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -166.6093 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) 64.8961 -DE/DX = 0.0 ! ! D25 D(16,5,9,20) -51.6633 -DE/DX = 0.0 ! ! D26 D(3,5,16,13) 32.6332 -DE/DX = 0.0 ! ! D27 D(3,5,16,17) -87.9821 -DE/DX = 0.0 ! ! D28 D(3,5,16,18) 157.5881 -DE/DX = 0.0 ! ! D29 D(6,5,16,13) -172.5762 -DE/DX = 0.0 ! ! D30 D(6,5,16,17) 66.8085 -DE/DX = 0.0 ! ! D31 D(6,5,16,18) -47.6213 -DE/DX = 0.0 ! ! D32 D(9,5,16,13) -70.02 -DE/DX = 0.0 ! ! D33 D(9,5,16,17) 169.3647 -DE/DX = 0.0 ! ! D34 D(9,5,16,18) 54.9349 -DE/DX = 0.0 ! ! D35 D(1,7,11,9) 56.521 -DE/DX = 0.0 ! ! D36 D(1,7,11,12) -71.9743 -DE/DX = 0.0 ! ! D37 D(1,7,11,19) 173.08 -DE/DX = 0.0 ! ! D38 D(8,7,11,9) 178.4059 -DE/DX = 0.0 ! ! D39 D(8,7,11,12) 49.9106 -DE/DX = 0.0 ! ! D40 D(8,7,11,19) -65.0351 -DE/DX = 0.0 ! ! D41 D(13,7,11,9) -64.9003 -DE/DX = 0.0 ! ! D42 D(13,7,11,12) 166.6044 -DE/DX = 0.0 ! ! D43 D(13,7,11,19) 51.6587 -DE/DX = 0.0 ! ! D44 D(1,7,13,14) 88.0045 -DE/DX = 0.0 ! ! D45 D(1,7,13,15) -157.5661 -DE/DX = 0.0 ! ! D46 D(1,7,13,16) -32.6114 -DE/DX = 0.0 ! ! D47 D(8,7,13,14) -66.8099 -DE/DX = 0.0 ! ! D48 D(8,7,13,15) 47.6195 -DE/DX = 0.0 ! ! D49 D(8,7,13,16) 172.5742 -DE/DX = 0.0 ! ! D50 D(11,7,13,14) -169.3601 -DE/DX = 0.0 ! ! D51 D(11,7,13,15) -54.9308 -DE/DX = 0.0 ! ! D52 D(11,7,13,16) 70.024 -DE/DX = 0.0 ! ! D53 D(5,9,11,7) 0.0009 -DE/DX = 0.0 ! ! D54 D(5,9,11,12) 101.1599 -DE/DX = 0.0 ! ! D55 D(5,9,11,19) -115.1472 -DE/DX = 0.0 ! ! D56 D(10,9,11,7) -101.1867 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -0.0277 -DE/DX = 0.0 ! ! D58 D(10,9,11,19) 143.6651 -DE/DX = 0.0 ! ! D59 D(20,9,11,7) 115.1553 -DE/DX = 0.0 ! ! D60 D(20,9,11,12) -143.6857 -DE/DX = 0.0 ! ! D61 D(20,9,11,19) 0.0071 -DE/DX = 0.0 ! ! D62 D(5,9,20,21) 109.4625 -DE/DX = 0.0 ! ! D63 D(10,9,20,21) -154.4188 -DE/DX = 0.0 ! ! D64 D(11,9,20,21) -5.6487 -DE/DX = 0.0 ! ! D65 D(7,11,19,21) -109.4622 -DE/DX = 0.0 ! ! D66 D(9,11,19,21) 5.6373 -DE/DX = 0.0 ! ! D67 D(12,11,19,21) 154.4387 -DE/DX = 0.0 ! ! D68 D(7,13,15,22) 101.4642 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.8158 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.1063 -DE/DX = 0.0 ! ! D71 D(7,13,16,5) -0.0117 -DE/DX = 0.0 ! ! D72 D(7,13,16,17) 119.6844 -DE/DX = 0.0 ! ! D73 D(7,13,16,18) -123.7775 -DE/DX = 0.0 ! ! D74 D(14,13,16,5) -119.7097 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0136 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5246 -DE/DX = 0.0 ! ! D77 D(15,13,16,5) 123.7537 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5502 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.012 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.064 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.5903 -DE/DX = 0.0 ! ! D82 D(5,16,18,22) -101.4462 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.1251 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.8355 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0724 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.5768 -DE/DX = 0.0 ! ! D87 D(11,19,21,20) -9.0324 -DE/DX = 0.0 ! ! D88 D(11,19,21,22) 110.465 -DE/DX = 0.0 ! ! D89 D(11,19,21,23) -128.3522 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0368 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4595 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3557 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.659 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3007 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3009 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.6592 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6777 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.6807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118183 0.704864 -0.656703 2 1 0 2.683563 1.246028 -1.412933 3 6 0 2.118512 -0.702892 -0.657676 4 1 0 2.684143 -1.242753 -1.414646 5 6 0 1.176326 -1.364261 0.115392 6 1 0 1.074303 -2.444397 0.020683 7 6 0 1.175837 1.364790 0.117351 8 1 0 1.073226 2.444989 0.024021 9 6 0 -0.739588 -0.694212 -0.998483 10 1 0 -0.459657 -1.343476 -1.811269 11 6 0 -0.740102 0.695005 -0.997618 12 1 0 -0.460296 1.345612 -1.809357 13 6 0 0.729440 0.778332 1.441109 14 1 0 1.418902 1.140809 2.216234 15 1 0 -0.253544 1.182305 1.707121 16 6 0 0.729872 -0.779826 1.440048 17 1 0 1.419715 -1.142979 2.214512 18 1 0 -0.252829 -1.184696 1.705716 19 8 0 -1.823477 1.147577 -0.248201 20 8 0 -1.822796 -1.148407 -0.249713 21 6 0 -2.431815 -0.000990 0.334903 22 1 0 -2.264870 -0.001639 1.420805 23 1 0 -3.508458 -0.001155 0.119388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.407756 2.165175 0.000000 4 H 2.165179 2.488782 1.088297 0.000000 5 C 2.400938 3.379519 1.386636 2.151579 0.000000 6 H 3.386205 4.273665 2.140884 2.468947 1.089070 7 C 1.386607 2.151537 2.400961 3.379539 2.729052 8 H 2.140877 2.468912 3.386220 4.273670 3.811740 9 C 3.200168 3.956546 2.878360 3.492280 2.315256 10 H 3.489123 4.091947 2.896218 3.170321 2.527626 11 C 2.878561 3.492505 3.200211 3.956548 3.025238 12 H 2.896156 3.170318 3.488980 4.091812 3.704943 13 C 2.516906 3.490399 2.920350 4.007615 2.558894 14 H 2.988780 3.844644 3.485405 4.523880 3.278377 15 H 3.382410 4.285486 3.843550 4.925072 3.326128 16 C 2.920287 4.007555 2.516881 3.490380 1.515124 17 H 3.485148 4.523607 2.988555 3.844414 2.124738 18 H 3.843586 4.925118 3.382457 4.285538 2.145660 19 O 3.987424 4.656146 4.373920 5.233823 3.929421 20 O 4.373964 5.233896 3.987333 4.656014 3.028964 21 C 4.709989 5.547709 4.709921 5.547605 3.863337 22 H 4.901666 5.837270 4.901619 5.837197 3.924623 23 H 5.723623 6.499584 5.723553 6.499472 4.879065 6 7 8 9 10 6 H 0.000000 7 C 3.811767 0.000000 8 H 4.889388 1.089068 0.000000 9 C 2.718833 3.025463 3.766483 0.000000 10 H 2.630800 3.705283 4.480010 1.077277 0.000000 11 C 3.766279 2.315727 2.719256 1.389217 2.212709 12 H 4.479756 2.527746 2.630892 2.212781 2.689089 13 C 3.538718 1.515103 2.214514 3.205937 4.061278 14 H 4.218163 2.124748 2.574136 4.284949 5.091310 15 H 4.214288 2.145646 2.487472 3.328340 4.336025 16 C 2.214504 2.558865 3.538709 2.848346 3.507669 17 H 2.574080 3.278180 4.218035 3.897091 4.447376 18 H 2.487461 3.326239 4.214397 2.791093 3.526637 19 O 4.622955 3.029306 3.185636 2.264933 3.241686 20 O 3.185261 3.929719 4.623242 1.392943 2.081983 21 C 4.285072 3.863656 4.285415 2.263208 3.209008 22 H 4.367778 3.924867 4.368052 2.942634 3.937717 23 H 5.194312 4.879388 5.194665 3.065389 3.850253 11 12 13 14 15 11 C 0.000000 12 H 1.077265 0.000000 13 C 2.848488 3.507535 0.000000 14 H 3.897292 4.447326 1.098894 0.000000 15 H 2.791024 3.526334 1.095542 1.748712 0.000000 16 C 3.205958 4.061111 1.558158 2.183132 2.210970 17 H 4.284948 5.091075 2.183133 2.283789 2.909327 18 H 3.328472 4.336040 2.210961 2.909174 2.367002 19 O 1.392892 2.081991 3.083423 4.072654 2.507824 20 O 2.264897 3.241763 3.617334 4.672260 3.424028 21 C 2.263165 3.209062 3.438687 4.435216 2.833379 22 H 2.942618 3.937705 3.094294 3.938029 2.351411 23 H 3.065312 3.850342 4.507141 5.475374 3.809979 16 17 18 19 20 16 C 0.000000 17 H 1.098890 0.000000 18 H 1.095536 1.748719 0.000000 19 O 3.617272 4.672248 3.424066 0.000000 20 O 3.083384 4.072630 2.507950 2.295985 0.000000 21 C 3.438633 4.435240 2.833420 1.424532 1.424516 22 H 3.094256 3.938121 2.351405 2.073911 2.073918 23 H 4.507096 5.475418 3.810030 2.072165 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109635 0.703638 -0.726918 2 1 0 2.649293 1.243971 -1.502294 3 6 0 2.109506 -0.704118 -0.726689 4 1 0 2.649062 -1.244811 -1.501881 5 6 0 1.193790 -1.364517 0.078355 6 1 0 1.088298 -2.444700 -0.011920 7 6 0 1.194193 1.364535 0.077978 8 1 0 1.088813 2.444688 -0.012761 9 6 0 -0.758478 -0.694781 -0.970697 10 1 0 -0.506379 -1.344829 -1.791921 11 6 0 -0.758543 0.694436 -0.971013 12 1 0 -0.506139 1.344259 -1.792306 13 6 0 0.792621 0.779352 1.416573 14 1 0 1.508000 1.142260 2.167637 15 1 0 -0.180687 1.183876 1.715313 16 6 0 0.792545 -0.778807 1.416842 17 1 0 1.508064 -1.141529 2.167857 18 1 0 -0.180736 -1.183125 1.715924 19 8 0 -1.815829 1.148004 -0.185793 20 8 0 -1.815894 -1.147980 -0.185348 21 6 0 -2.404456 0.000136 0.418532 22 1 0 -2.200900 0.000356 1.498169 23 1 0 -3.487769 0.000145 0.239534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100557 1.0126956 0.9486293 ********************************************************************** 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 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906201 0.367130 0.509959 -0.051746 -0.043944 0.007379 2 H 0.367130 0.624219 -0.051752 -0.007408 0.006076 -0.000145 3 C 0.509959 -0.051752 4.906345 0.367133 0.553334 -0.042416 4 H -0.051746 -0.007408 0.367133 0.624214 -0.052127 -0.007993 5 C -0.043944 0.006076 0.553334 -0.052127 4.999320 0.361914 6 H 0.007379 -0.000145 -0.042416 -0.007993 0.361914 0.613631 7 C 0.553410 -0.052126 -0.043955 0.006076 -0.022705 0.000137 8 H -0.042415 -0.007994 0.007379 -0.000145 0.000137 -0.000004 9 C -0.022832 -0.000074 -0.016924 0.000631 0.109726 -0.008911 10 H 0.002107 0.000020 -0.004216 0.000298 -0.018651 -0.000381 11 C -0.016879 0.000632 -0.022844 -0.000074 -0.006326 0.001101 12 H -0.004215 0.000298 0.002109 0.000020 0.001041 -0.000034 13 C -0.023527 0.005698 -0.031229 -0.000155 -0.033025 0.005215 14 H -0.005865 -0.000050 0.001688 -0.000001 0.002385 -0.000112 15 H 0.003493 -0.000199 0.001074 0.000017 0.001387 -0.000156 16 C -0.031230 -0.000156 -0.023521 0.005698 0.374475 -0.051197 17 H 0.001689 -0.000001 -0.005868 -0.000050 -0.039439 -0.000656 18 H 0.001073 0.000017 0.003495 -0.000199 -0.033809 -0.000666 19 O 0.000579 -0.000014 0.000474 0.000001 -0.000389 -0.000011 20 O 0.000474 0.000001 0.000581 -0.000014 -0.010803 0.000524 21 C -0.000126 0.000000 -0.000126 0.000000 0.000261 -0.000038 22 H -0.000061 0.000000 -0.000061 0.000000 0.000713 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 7 8 9 10 11 12 1 C 0.553410 -0.042415 -0.022832 0.002107 -0.016879 -0.004215 2 H -0.052126 -0.007994 -0.000074 0.000020 0.000632 0.000298 3 C -0.043955 0.007379 -0.016924 -0.004216 -0.022844 0.002109 4 H 0.006076 -0.000145 0.000631 0.000298 -0.000074 0.000020 5 C -0.022705 0.000137 0.109726 -0.018651 -0.006326 0.001041 6 H 0.000137 -0.000004 -0.008911 -0.000381 0.001101 -0.000034 7 C 4.999260 0.361916 -0.006323 0.001042 0.109672 -0.018629 8 H 0.361916 0.613630 0.001099 -0.000034 -0.008903 -0.000379 9 C -0.006323 0.001099 4.923737 0.381024 0.490187 -0.042182 10 H 0.001042 -0.000034 0.381024 0.540740 -0.042180 -0.000192 11 C 0.109672 -0.008903 0.490187 -0.042180 4.923686 0.381022 12 H -0.018629 -0.000379 -0.042182 -0.000192 0.381022 0.540705 13 C 0.374491 -0.051199 -0.014415 0.000286 -0.004114 0.000461 14 H -0.039441 -0.000656 0.000341 0.000003 0.002064 -0.000059 15 H -0.033807 -0.000666 0.000554 -0.000050 -0.010506 0.000522 16 C -0.033028 0.005215 -0.004133 0.000463 -0.014424 0.000286 17 H 0.002383 -0.000112 0.002065 -0.000059 0.000341 0.000003 18 H 0.001389 -0.000156 -0.010497 0.000522 0.000554 -0.000050 19 O -0.010798 0.000524 -0.039162 0.002500 0.230643 -0.036732 20 O -0.000388 -0.000011 0.230616 -0.036735 -0.039161 0.002500 21 C 0.000261 -0.000038 -0.058172 0.005648 -0.058169 0.005649 22 H 0.000713 0.000009 0.004883 -0.000394 0.004886 -0.000393 23 H -0.000074 0.000000 0.003981 0.000082 0.003980 0.000082 13 14 15 16 17 18 1 C -0.023527 -0.005865 0.003493 -0.031230 0.001689 0.001073 2 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 3 C -0.031229 0.001688 0.001074 -0.023521 -0.005868 0.003495 4 H -0.000155 -0.000001 0.000017 0.005698 -0.000050 -0.000199 5 C -0.033025 0.002385 0.001387 0.374475 -0.039439 -0.033809 6 H 0.005215 -0.000112 -0.000156 -0.051197 -0.000656 -0.000666 7 C 0.374491 -0.039441 -0.033807 -0.033028 0.002383 0.001389 8 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 9 C -0.014415 0.000341 0.000554 -0.004133 0.002065 -0.010497 10 H 0.000286 0.000003 -0.000050 0.000463 -0.000059 0.000522 11 C -0.004114 0.002064 -0.010506 -0.014424 0.000341 0.000554 12 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 13 C 5.060543 0.375829 0.352748 0.333676 -0.034061 -0.027675 14 H 0.375829 0.602110 -0.042575 -0.034065 -0.012450 0.004405 15 H 0.352748 -0.042575 0.605947 -0.027672 0.004406 -0.012410 16 C 0.333676 -0.034065 -0.027672 5.060555 0.375825 0.352753 17 H -0.034061 -0.012450 0.004406 0.375825 0.602103 -0.042570 18 H -0.027675 0.004405 -0.012410 0.352753 -0.042570 0.605939 19 O -0.004494 0.000029 0.013075 0.000321 -0.000028 0.000123 20 O 0.000320 -0.000028 0.000123 -0.004491 0.000029 0.013068 21 C -0.000445 -0.000014 -0.000290 -0.000444 -0.000014 -0.000290 22 H 0.000523 0.000088 -0.001800 0.000522 0.000088 -0.001798 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000258 19 20 21 22 23 1 C 0.000579 0.000474 -0.000126 -0.000061 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C 0.000474 0.000581 -0.000126 -0.000061 0.000006 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C -0.000389 -0.010803 0.000261 0.000713 -0.000074 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 C -0.010798 -0.000388 0.000261 0.000713 -0.000074 8 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 9 C -0.039162 0.230616 -0.058172 0.004883 0.003981 10 H 0.002500 -0.036735 0.005648 -0.000394 0.000082 11 C 0.230643 -0.039161 -0.058169 0.004886 0.003980 12 H -0.036732 0.002500 0.005649 -0.000393 0.000082 13 C -0.004494 0.000320 -0.000445 0.000523 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013075 0.000123 -0.000290 -0.001800 0.000259 16 C 0.000321 -0.004491 -0.000444 0.000522 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000123 0.013068 -0.000290 -0.001798 0.000258 19 O 8.190574 -0.042474 0.255623 -0.050903 -0.035477 20 O -0.042474 8.190618 0.255646 -0.050904 -0.035480 21 C 0.255623 0.255646 4.669086 0.360630 0.366200 22 H -0.050903 -0.050904 0.360630 0.665398 -0.072749 23 H -0.035477 -0.035480 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110660 2 H 0.115827 3 C -0.110663 4 H 0.115825 5 C -0.149479 6 H 0.122809 7 C -0.149475 8 H 0.122804 9 C 0.074780 10 H 0.168157 11 C 0.074814 12 H 0.168168 13 C -0.285516 14 H 0.146375 15 H 0.146527 16 C -0.285493 17 H 0.146378 18 H 0.146522 19 O -0.473984 20 O -0.474012 21 C 0.199162 22 H 0.140603 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 3 C 0.005162 5 C -0.026670 7 C -0.026671 9 C 0.242937 11 C 0.242981 13 C 0.007386 16 C 0.007406 19 O -0.473984 20 O -0.474012 21 C 0.490297 Electronic spatial extent (au): = 1462.9356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0006 XZ= -2.5914 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0006 XZ= -2.5914 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3440 YYY= -0.0020 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0030 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0011 YYZ= -4.6289 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3997 YYYY= -454.0306 ZZZZ= -400.8067 XXXY= -0.0075 XXXZ= -25.2345 YYYX= 0.0004 YYYZ= 0.0006 ZZZX= 1.4108 ZZZY= -0.0045 XXYY= -270.3236 XXZZ= -230.4653 YYZZ= -137.0198 XXYZ= 0.0046 YYXZ= -2.4751 ZZXY= 0.0012 N-N= 6.505230324031D+02 E-N=-2.466014629308D+03 KE= 4.958563011791D+02 1\1\GINC-CX1-102-19-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\17-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,2.118182519,0.704 8640703,-0.6567026489\H,2.6835625932,1.2460284683,-1.4129326663\C,2.11 85119293,-0.7028915856,-0.6576762218\H,2.6841428487,-1.2427528544,-1.4 146456511\C,1.1763257483,-1.3642610205,0.1153917328\H,1.0743033405,-2. 4443973441,0.0206828847\C,1.1758365242,1.3647902609,0.1173514234\H,1.0 732263882,2.4449892204,0.0240207276\C,-0.7395878521,-0.694211515,-0.99 84831591\H,-0.4596571499,-1.3434756663,-1.8112688246\C,-0.7401023079,0 .6950053523,-0.9976184275\H,-0.4602955842,1.3456121266,-1.8093570312\C ,0.7294398409,0.7783322786,1.4411085176\H,1.4189023504,1.1408094153,2. 2162337569\H,-0.2535436654,1.1823048781,1.7071208405\C,0.7298715157,-0 .7798257311,1.4400483138\H,1.4197153247,-1.1429787311,2.2145120254\H,- 0.2528292989,-1.1846961929,1.7057158347\O,-1.8234770156,1.1475769756,- 0.2482014906\O,-1.8227957584,-1.1484069883,-0.2497130952\C,-2.43181532 06,-0.0009899227,0.3349032249\H,-2.2648697413,-0.0016389291,1.42080455 06\H,-3.5084582288,-0.0011545651,0.1193883832\\Version=ES64L-G09RevD.0 1\State=1-A\HF=-500.488669\RMSD=9.032e-09\RMSF=1.436e-05\Dipole=-0.111 4361,0.0001233,-0.102355\Quadrupole=-1.0454938,-1.3285243,2.3740182,0. 0013421,-2.0468182,-0.0032023\PG=C01 [X(C9H12O2)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 1 hours 21 minutes 3.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:08:18 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=1,25=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=2,8=2,9=2,10=2,18=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,0,2.118182519,0.7048640703,-0.6567026489 H,0,2.6835625932,1.2460284683,-1.4129326663 C,0,2.1185119293,-0.7028915856,-0.6576762218 H,0,2.6841428487,-1.2427528544,-1.4146456511 C,0,1.1763257483,-1.3642610205,0.1153917328 H,0,1.0743033405,-2.4443973441,0.0206828847 C,0,1.1758365242,1.3647902609,0.1173514234 H,0,1.0732263882,2.4449892204,0.0240207276 C,0,-0.7395878521,-0.694211515,-0.9984831591 H,0,-0.4596571499,-1.3434756663,-1.8112688246 C,0,-0.7401023079,0.6950053523,-0.9976184275 H,0,-0.4602955842,1.3456121266,-1.8093570312 C,0,0.7294398409,0.7783322786,1.4411085176 H,0,1.4189023504,1.1408094153,2.2162337569 H,0,-0.2535436654,1.1823048781,1.7071208405 C,0,0.7298715157,-0.7798257311,1.4400483138 H,0,1.4197153247,-1.1429787311,2.2145120254 H,0,-0.2528292989,-1.1846961929,1.7057158347 O,0,-1.8234770156,1.1475769756,-0.2482014906 O,0,-1.8227957584,-1.1484069883,-0.2497130952 C,0,-2.4318153206,-0.0009899227,0.3349032249 H,0,-2.2648697413,-0.0016389291,1.4208045506 H,0,-3.5084582288,-0.0011545651,0.1193883832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.3153 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,11) 2.3157 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0955 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7789 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2852 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.4554 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7795 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.4515 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.2869 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.2234 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 98.9761 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 120.2429 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 99.6526 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 115.5309 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 93.7354 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.2253 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 98.9659 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 120.2483 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 99.652 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 115.5334 calculate D2E/DX2 analytically ! ! A18 A(11,7,13) 93.724 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 88.4832 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 106.8228 calculate D2E/DX2 analytically ! ! A21 A(5,9,20) 106.8897 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 127.1034 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 114.2752 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 108.9926 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 106.8116 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 88.4657 calculate D2E/DX2 analytically ! ! A27 A(7,11,19) 106.887 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 127.1122 calculate D2E/DX2 analytically ! ! A29 A(9,11,19) 108.9982 calculate D2E/DX2 analytically ! ! A30 A(12,11,19) 114.2806 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 107.683 calculate D2E/DX2 analytically ! ! A32 A(7,13,15) 109.4982 calculate D2E/DX2 analytically ! ! A33 A(7,13,16) 112.7306 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6671 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2786 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6636 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.5221 calculate D2E/DX2 analytically ! ! A38 A(5,16,13) 112.7313 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 107.681 calculate D2E/DX2 analytically ! ! A40 A(5,16,18) 109.4982 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.2789 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6632 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6684 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.5197 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8835 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8868 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7864 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8885 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7878 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0596 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.4392 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.4792 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.4822 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.1565 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 166.1638 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0071 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -5.5807 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,11) 100.8446 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,13) -159.4768 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -171.6719 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,11) -65.2467 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,13) 34.4319 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 171.6809 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 65.2491 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) -34.4479 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 5.5967 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -100.8351 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) 159.4679 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) 71.9706 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) -56.524 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,20) -173.0834 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -49.9155 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -178.4102 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,20) 65.0304 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -166.6093 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) 64.8961 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,20) -51.6633 calculate D2E/DX2 analytically ! ! D26 D(3,5,16,13) 32.6332 calculate D2E/DX2 analytically ! ! D27 D(3,5,16,17) -87.9821 calculate D2E/DX2 analytically ! ! D28 D(3,5,16,18) 157.5881 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,13) -172.5762 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,17) 66.8085 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,18) -47.6213 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,13) -70.02 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,17) 169.3647 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,18) 54.9349 calculate D2E/DX2 analytically ! ! D35 D(1,7,11,9) 56.521 calculate D2E/DX2 analytically ! ! D36 D(1,7,11,12) -71.9743 calculate D2E/DX2 analytically ! ! D37 D(1,7,11,19) 173.08 calculate D2E/DX2 analytically ! ! D38 D(8,7,11,9) 178.4059 calculate D2E/DX2 analytically ! ! D39 D(8,7,11,12) 49.9106 calculate D2E/DX2 analytically ! ! D40 D(8,7,11,19) -65.0351 calculate D2E/DX2 analytically ! ! D41 D(13,7,11,9) -64.9003 calculate D2E/DX2 analytically ! ! D42 D(13,7,11,12) 166.6044 calculate D2E/DX2 analytically ! ! D43 D(13,7,11,19) 51.6587 calculate D2E/DX2 analytically ! ! D44 D(1,7,13,14) 88.0045 calculate D2E/DX2 analytically ! ! D45 D(1,7,13,15) -157.5661 calculate D2E/DX2 analytically ! ! D46 D(1,7,13,16) -32.6114 calculate D2E/DX2 analytically ! ! D47 D(8,7,13,14) -66.8099 calculate D2E/DX2 analytically ! ! D48 D(8,7,13,15) 47.6195 calculate D2E/DX2 analytically ! ! D49 D(8,7,13,16) 172.5742 calculate D2E/DX2 analytically ! ! D50 D(11,7,13,14) -169.3601 calculate D2E/DX2 analytically ! ! D51 D(11,7,13,15) -54.9308 calculate D2E/DX2 analytically ! ! D52 D(11,7,13,16) 70.024 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,7) 0.0009 calculate D2E/DX2 analytically ! ! D54 D(5,9,11,12) 101.1599 calculate D2E/DX2 analytically ! ! D55 D(5,9,11,19) -115.1472 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,7) -101.1867 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -0.0277 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,19) 143.6651 calculate D2E/DX2 analytically ! ! D59 D(20,9,11,7) 115.1553 calculate D2E/DX2 analytically ! ! D60 D(20,9,11,12) -143.6857 calculate D2E/DX2 analytically ! ! D61 D(20,9,11,19) 0.0071 calculate D2E/DX2 analytically ! ! D62 D(5,9,20,21) 109.4625 calculate D2E/DX2 analytically ! ! D63 D(10,9,20,21) -154.4188 calculate D2E/DX2 analytically ! ! D64 D(11,9,20,21) -5.6487 calculate D2E/DX2 analytically ! ! D65 D(7,11,19,21) -109.4622 calculate D2E/DX2 analytically ! ! D66 D(9,11,19,21) 5.6373 calculate D2E/DX2 analytically ! ! D67 D(12,11,19,21) 154.4387 calculate D2E/DX2 analytically ! ! D68 D(7,13,15,22) 101.4642 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.8158 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.1063 calculate D2E/DX2 analytically ! ! D71 D(7,13,16,5) -0.0117 calculate D2E/DX2 analytically ! ! D72 D(7,13,16,17) 119.6844 calculate D2E/DX2 analytically ! ! D73 D(7,13,16,18) -123.7775 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,5) -119.7097 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0136 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5246 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,5) 123.7537 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5502 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.012 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 26.064 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.5903 calculate D2E/DX2 analytically ! ! D82 D(5,16,18,22) -101.4462 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 24.1251 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.8355 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -26.0724 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.5768 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -9.0324 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) 110.465 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) -128.3522 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0368 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -110.4595 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 128.3557 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -27.659 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -90.3007 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 90.3009 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 27.6592 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6777 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6807 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 2.118183 0.704864 -0.656703 2 1 0 2.683563 1.246028 -1.412933 3 6 0 2.118512 -0.702892 -0.657676 4 1 0 2.684143 -1.242753 -1.414646 5 6 0 1.176326 -1.364261 0.115392 6 1 0 1.074303 -2.444397 0.020683 7 6 0 1.175837 1.364790 0.117351 8 1 0 1.073226 2.444989 0.024021 9 6 0 -0.739588 -0.694212 -0.998483 10 1 0 -0.459657 -1.343476 -1.811269 11 6 0 -0.740102 0.695005 -0.997618 12 1 0 -0.460296 1.345612 -1.809357 13 6 0 0.729440 0.778332 1.441109 14 1 0 1.418902 1.140809 2.216234 15 1 0 -0.253544 1.182305 1.707121 16 6 0 0.729872 -0.779826 1.440048 17 1 0 1.419715 -1.142979 2.214512 18 1 0 -0.252829 -1.184696 1.705716 19 8 0 -1.823477 1.147577 -0.248201 20 8 0 -1.822796 -1.148407 -0.249713 21 6 0 -2.431815 -0.000990 0.334903 22 1 0 -2.264870 -0.001639 1.420805 23 1 0 -3.508458 -0.001155 0.119388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.407756 2.165175 0.000000 4 H 2.165179 2.488782 1.088297 0.000000 5 C 2.400938 3.379519 1.386636 2.151579 0.000000 6 H 3.386205 4.273665 2.140884 2.468947 1.089070 7 C 1.386607 2.151537 2.400961 3.379539 2.729052 8 H 2.140877 2.468912 3.386220 4.273670 3.811740 9 C 3.200168 3.956546 2.878360 3.492280 2.315256 10 H 3.489123 4.091947 2.896218 3.170321 2.527626 11 C 2.878561 3.492505 3.200211 3.956548 3.025238 12 H 2.896156 3.170318 3.488980 4.091812 3.704943 13 C 2.516906 3.490399 2.920350 4.007615 2.558894 14 H 2.988780 3.844644 3.485405 4.523880 3.278377 15 H 3.382410 4.285486 3.843550 4.925072 3.326128 16 C 2.920287 4.007555 2.516881 3.490380 1.515124 17 H 3.485148 4.523607 2.988555 3.844414 2.124738 18 H 3.843586 4.925118 3.382457 4.285538 2.145660 19 O 3.987424 4.656146 4.373920 5.233823 3.929421 20 O 4.373964 5.233896 3.987333 4.656014 3.028964 21 C 4.709989 5.547709 4.709921 5.547605 3.863337 22 H 4.901666 5.837270 4.901619 5.837197 3.924623 23 H 5.723623 6.499584 5.723553 6.499472 4.879065 6 7 8 9 10 6 H 0.000000 7 C 3.811767 0.000000 8 H 4.889388 1.089068 0.000000 9 C 2.718833 3.025463 3.766483 0.000000 10 H 2.630800 3.705283 4.480010 1.077277 0.000000 11 C 3.766279 2.315727 2.719256 1.389217 2.212709 12 H 4.479756 2.527746 2.630892 2.212781 2.689089 13 C 3.538718 1.515103 2.214514 3.205937 4.061278 14 H 4.218163 2.124748 2.574136 4.284949 5.091310 15 H 4.214288 2.145646 2.487472 3.328340 4.336025 16 C 2.214504 2.558865 3.538709 2.848346 3.507669 17 H 2.574080 3.278180 4.218035 3.897091 4.447376 18 H 2.487461 3.326239 4.214397 2.791093 3.526637 19 O 4.622955 3.029306 3.185636 2.264933 3.241686 20 O 3.185261 3.929719 4.623242 1.392943 2.081983 21 C 4.285072 3.863656 4.285415 2.263208 3.209008 22 H 4.367778 3.924867 4.368052 2.942634 3.937717 23 H 5.194312 4.879388 5.194665 3.065389 3.850253 11 12 13 14 15 11 C 0.000000 12 H 1.077265 0.000000 13 C 2.848488 3.507535 0.000000 14 H 3.897292 4.447326 1.098894 0.000000 15 H 2.791024 3.526334 1.095542 1.748712 0.000000 16 C 3.205958 4.061111 1.558158 2.183132 2.210970 17 H 4.284948 5.091075 2.183133 2.283789 2.909327 18 H 3.328472 4.336040 2.210961 2.909174 2.367002 19 O 1.392892 2.081991 3.083423 4.072654 2.507824 20 O 2.264897 3.241763 3.617334 4.672260 3.424028 21 C 2.263165 3.209062 3.438687 4.435216 2.833379 22 H 2.942618 3.937705 3.094294 3.938029 2.351411 23 H 3.065312 3.850342 4.507141 5.475374 3.809979 16 17 18 19 20 16 C 0.000000 17 H 1.098890 0.000000 18 H 1.095536 1.748719 0.000000 19 O 3.617272 4.672248 3.424066 0.000000 20 O 3.083384 4.072630 2.507950 2.295985 0.000000 21 C 3.438633 4.435240 2.833420 1.424532 1.424516 22 H 3.094256 3.938121 2.351405 2.073911 2.073918 23 H 4.507096 5.475418 3.810030 2.072165 2.072168 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109635 0.703638 -0.726918 2 1 0 2.649293 1.243971 -1.502294 3 6 0 2.109506 -0.704118 -0.726689 4 1 0 2.649062 -1.244811 -1.501881 5 6 0 1.193790 -1.364517 0.078355 6 1 0 1.088298 -2.444700 -0.011920 7 6 0 1.194193 1.364535 0.077978 8 1 0 1.088813 2.444688 -0.012761 9 6 0 -0.758478 -0.694781 -0.970697 10 1 0 -0.506379 -1.344829 -1.791921 11 6 0 -0.758543 0.694436 -0.971013 12 1 0 -0.506139 1.344259 -1.792306 13 6 0 0.792621 0.779352 1.416573 14 1 0 1.508000 1.142260 2.167637 15 1 0 -0.180687 1.183876 1.715313 16 6 0 0.792545 -0.778807 1.416842 17 1 0 1.508064 -1.141529 2.167857 18 1 0 -0.180736 -1.183125 1.715924 19 8 0 -1.815829 1.148004 -0.185793 20 8 0 -1.815894 -1.147980 -0.185348 21 6 0 -2.404456 0.000136 0.418532 22 1 0 -2.200900 0.000356 1.498169 23 1 0 -3.487769 0.000145 0.239534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100557 1.0126956 0.9486293 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 650.5230324031 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=164758057. 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) = -500.488668968 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 55 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= 6.89D-13 9.52D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.59D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 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 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906200 0.367130 0.509959 -0.051746 -0.043944 0.007379 2 H 0.367130 0.624219 -0.051752 -0.007408 0.006076 -0.000145 3 C 0.509959 -0.051752 4.906345 0.367133 0.553334 -0.042416 4 H -0.051746 -0.007408 0.367133 0.624214 -0.052127 -0.007993 5 C -0.043944 0.006076 0.553334 -0.052127 4.999321 0.361914 6 H 0.007379 -0.000145 -0.042416 -0.007993 0.361914 0.613631 7 C 0.553410 -0.052126 -0.043955 0.006076 -0.022705 0.000137 8 H -0.042415 -0.007994 0.007379 -0.000145 0.000137 -0.000004 9 C -0.022832 -0.000074 -0.016924 0.000631 0.109727 -0.008911 10 H 0.002107 0.000020 -0.004216 0.000298 -0.018651 -0.000381 11 C -0.016879 0.000632 -0.022844 -0.000074 -0.006326 0.001101 12 H -0.004215 0.000298 0.002109 0.000020 0.001041 -0.000034 13 C -0.023527 0.005698 -0.031229 -0.000155 -0.033025 0.005215 14 H -0.005865 -0.000050 0.001688 -0.000001 0.002385 -0.000112 15 H 0.003493 -0.000199 0.001074 0.000017 0.001387 -0.000156 16 C -0.031230 -0.000156 -0.023521 0.005698 0.374475 -0.051197 17 H 0.001689 -0.000001 -0.005868 -0.000050 -0.039439 -0.000656 18 H 0.001073 0.000017 0.003495 -0.000199 -0.033809 -0.000666 19 O 0.000579 -0.000014 0.000474 0.000001 -0.000389 -0.000011 20 O 0.000474 0.000001 0.000581 -0.000014 -0.010803 0.000524 21 C -0.000126 0.000000 -0.000126 0.000000 0.000261 -0.000038 22 H -0.000061 0.000000 -0.000061 0.000000 0.000713 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 7 8 9 10 11 12 1 C 0.553410 -0.042415 -0.022832 0.002107 -0.016879 -0.004215 2 H -0.052126 -0.007994 -0.000074 0.000020 0.000632 0.000298 3 C -0.043955 0.007379 -0.016924 -0.004216 -0.022844 0.002109 4 H 0.006076 -0.000145 0.000631 0.000298 -0.000074 0.000020 5 C -0.022705 0.000137 0.109727 -0.018651 -0.006326 0.001041 6 H 0.000137 -0.000004 -0.008911 -0.000381 0.001101 -0.000034 7 C 4.999260 0.361916 -0.006323 0.001042 0.109672 -0.018629 8 H 0.361916 0.613630 0.001099 -0.000034 -0.008903 -0.000379 9 C -0.006323 0.001099 4.923739 0.381024 0.490187 -0.042182 10 H 0.001042 -0.000034 0.381024 0.540740 -0.042180 -0.000192 11 C 0.109672 -0.008903 0.490187 -0.042180 4.923685 0.381022 12 H -0.018629 -0.000379 -0.042182 -0.000192 0.381022 0.540705 13 C 0.374491 -0.051199 -0.014415 0.000286 -0.004114 0.000461 14 H -0.039441 -0.000656 0.000341 0.000003 0.002064 -0.000059 15 H -0.033807 -0.000666 0.000554 -0.000050 -0.010506 0.000522 16 C -0.033028 0.005215 -0.004133 0.000463 -0.014424 0.000286 17 H 0.002383 -0.000112 0.002065 -0.000059 0.000341 0.000003 18 H 0.001389 -0.000156 -0.010497 0.000522 0.000554 -0.000050 19 O -0.010798 0.000524 -0.039162 0.002500 0.230643 -0.036732 20 O -0.000388 -0.000011 0.230616 -0.036735 -0.039161 0.002500 21 C 0.000261 -0.000038 -0.058172 0.005648 -0.058169 0.005649 22 H 0.000713 0.000009 0.004883 -0.000394 0.004886 -0.000393 23 H -0.000074 0.000000 0.003981 0.000082 0.003980 0.000082 13 14 15 16 17 18 1 C -0.023527 -0.005865 0.003493 -0.031230 0.001689 0.001073 2 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 3 C -0.031229 0.001688 0.001074 -0.023521 -0.005868 0.003495 4 H -0.000155 -0.000001 0.000017 0.005698 -0.000050 -0.000199 5 C -0.033025 0.002385 0.001387 0.374475 -0.039439 -0.033809 6 H 0.005215 -0.000112 -0.000156 -0.051197 -0.000656 -0.000666 7 C 0.374491 -0.039441 -0.033807 -0.033028 0.002383 0.001389 8 H -0.051199 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 9 C -0.014415 0.000341 0.000554 -0.004133 0.002065 -0.010497 10 H 0.000286 0.000003 -0.000050 0.000463 -0.000059 0.000522 11 C -0.004114 0.002064 -0.010506 -0.014424 0.000341 0.000554 12 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 13 C 5.060543 0.375829 0.352748 0.333676 -0.034061 -0.027675 14 H 0.375829 0.602110 -0.042575 -0.034065 -0.012450 0.004405 15 H 0.352748 -0.042575 0.605947 -0.027672 0.004406 -0.012410 16 C 0.333676 -0.034065 -0.027672 5.060555 0.375825 0.352753 17 H -0.034061 -0.012450 0.004406 0.375825 0.602103 -0.042570 18 H -0.027675 0.004405 -0.012410 0.352753 -0.042570 0.605939 19 O -0.004494 0.000029 0.013075 0.000321 -0.000028 0.000123 20 O 0.000320 -0.000028 0.000123 -0.004491 0.000029 0.013068 21 C -0.000445 -0.000014 -0.000290 -0.000444 -0.000014 -0.000290 22 H 0.000523 0.000088 -0.001800 0.000522 0.000088 -0.001798 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000258 19 20 21 22 23 1 C 0.000579 0.000474 -0.000126 -0.000061 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C 0.000474 0.000581 -0.000126 -0.000061 0.000006 4 H 0.000001 -0.000014 0.000000 0.000000 0.000000 5 C -0.000389 -0.010803 0.000261 0.000713 -0.000074 6 H -0.000011 0.000524 -0.000038 0.000009 0.000000 7 C -0.010798 -0.000388 0.000261 0.000713 -0.000074 8 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 9 C -0.039162 0.230616 -0.058172 0.004883 0.003981 10 H 0.002500 -0.036735 0.005648 -0.000394 0.000082 11 C 0.230643 -0.039161 -0.058169 0.004886 0.003980 12 H -0.036732 0.002500 0.005649 -0.000393 0.000082 13 C -0.004494 0.000320 -0.000445 0.000523 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013075 0.000123 -0.000290 -0.001800 0.000259 16 C 0.000321 -0.004491 -0.000444 0.000522 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000123 0.013068 -0.000290 -0.001798 0.000258 19 O 8.190573 -0.042474 0.255623 -0.050903 -0.035477 20 O -0.042474 8.190619 0.255646 -0.050904 -0.035480 21 C 0.255623 0.255646 4.669087 0.360630 0.366200 22 H -0.050903 -0.050904 0.360630 0.665398 -0.072749 23 H -0.035477 -0.035480 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110659 2 H 0.115827 3 C -0.110662 4 H 0.115825 5 C -0.149480 6 H 0.122809 7 C -0.149475 8 H 0.122804 9 C 0.074779 10 H 0.168157 11 C 0.074814 12 H 0.168168 13 C -0.285516 14 H 0.146375 15 H 0.146527 16 C -0.285493 17 H 0.146378 18 H 0.146522 19 O -0.473983 20 O -0.474013 21 C 0.199162 22 H 0.140603 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 3 C 0.005163 5 C -0.026671 7 C -0.026671 9 C 0.242936 11 C 0.242982 13 C 0.007386 16 C 0.007406 19 O -0.473983 20 O -0.474013 21 C 0.490297 APT charges: 1 1 C -0.099075 2 H 0.001907 3 C -0.099308 4 H 0.001917 5 C 0.123596 6 H -0.027094 7 C 0.123444 8 H -0.027098 9 C 0.345707 10 H 0.008111 11 C 0.345849 12 H 0.008138 13 C 0.068950 14 H -0.041903 15 H -0.021299 16 C 0.068952 17 H -0.041899 18 H -0.021302 19 O -0.678550 20 O -0.678411 21 C 0.788444 22 H -0.070682 23 H -0.078394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097168 3 C -0.097390 5 C 0.096502 7 C 0.096346 9 C 0.353818 11 C 0.353987 13 C 0.005748 16 C 0.005751 19 O -0.678550 20 O -0.678411 21 C 0.639368 Electronic spatial extent (au): = 1462.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0006 XZ= -2.5914 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0006 XZ= -2.5914 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3440 YYY= -0.0020 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0030 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0011 YYZ= -4.6289 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3996 YYYY= -454.0305 ZZZZ= -400.8067 XXXY= -0.0075 XXXZ= -25.2345 YYYX= 0.0004 YYYZ= 0.0006 ZZZX= 1.4108 ZZZY= -0.0045 XXYY= -270.3236 XXZZ= -230.4653 YYZZ= -137.0198 XXYZ= 0.0046 YYXZ= -2.4751 ZZXY= 0.0012 N-N= 6.505230324031D+02 E-N=-2.466014634602D+03 KE= 4.958563020507D+02 Exact polarizability: 121.195 -0.003 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.012 180.116 -8.212 -0.003 127.238 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 --- -528.9521 -6.1661 -0.0008 -0.0003 0.0008 2.3438 Low frequencies --- 12.7478 98.5142 123.2473 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5920567 5.1139892 9.0109452 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 -- -528.9520 98.5086 123.2430 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0878 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 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 3 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 4 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 5 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 6 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 7 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 8 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 9 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 11 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 12 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 13 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 14 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 15 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 16 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 17 1 -0.11 0.02 0.11 0.07 -0.10 0.02 0.05 0.01 0.02 18 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 19 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 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 -- 135.1217 172.9603 199.8816 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4462 0.0461 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 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 3 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 4 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 5 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 0.02 -0.01 6 1 0.28 -0.08 0.22 0.04 0.00 0.07 0.03 0.01 -0.02 7 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 0.02 0.01 8 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 -0.03 0.01 0.02 9 6 -0.06 0.07 -0.09 0.02 0.00 0.09 0.01 -0.02 0.00 10 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 -0.03 0.01 11 6 0.06 0.07 0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 12 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 13 6 0.03 0.01 -0.05 0.21 0.00 0.11 0.16 -0.01 0.05 14 1 0.20 0.04 -0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 15 1 0.10 0.05 0.13 0.24 -0.02 0.23 0.31 0.16 0.31 16 6 -0.03 0.01 0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 17 1 -0.20 0.04 0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 18 1 -0.10 0.05 -0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 19 8 0.08 0.02 0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 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 -0.15 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 -- 244.3108 278.3897 369.6467 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 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 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 3 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 5 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 6 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 7 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 8 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 12 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 13 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 15 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 16 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 18 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 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 -- 507.8310 539.4903 592.9268 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8416 0.0388 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 -0.07 0.16 2 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 3 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.03 -0.06 -0.16 4 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 5 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 6 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 7 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 8 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 9 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 10 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.23 -0.04 0.23 11 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 13 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 14 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 15 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 16 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 17 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 18 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 19 8 0.06 0.03 0.06 0.01 -0.01 0.01 0.05 0.03 0.06 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 -- 595.6483 707.4177 745.6984 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6177 1.8737 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 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 3 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 4 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 0.27 -0.07 0.22 5 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 6 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 7 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 8 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 9 6 -0.05 -0.02 -0.08 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 -0.20 0.00 -0.15 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 12 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 13 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 14 1 -0.14 0.11 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 15 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 16 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 17 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 18 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 19 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 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 -- 782.9341 811.9935 834.9570 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0034 19.2615 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 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 3 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 4 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 5 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 6 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 7 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 8 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 11 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 12 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 13 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 14 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 15 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 16 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 17 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 18 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.02 0.05 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 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 -- 840.1827 855.6425 875.7959 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 3 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 4 1 0.03 0.02 -0.09 0.26 0.01 0.15 0.13 0.01 0.10 5 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 6 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 7 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 8 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 9 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 10 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 11 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 12 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 13 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 14 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 15 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 16 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 17 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 18 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 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 -- 924.8137 948.4830 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6377 48.5486 1.5850 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 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 3 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 4 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 5 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 6 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 7 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 8 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 9 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 12 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 13 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 14 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 15 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 16 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 17 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 18 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 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 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4826 1006.9297 1012.1107 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8729 19.5951 7.3857 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 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 3 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 4 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 5 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 6 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 7 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 8 1 -0.14 -0.11 0.00 -0.23 -0.01 -0.03 0.49 0.00 0.33 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 12 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 13 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 14 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 15 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 16 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 17 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 18 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 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 -- 1022.2488 1053.6156 1071.0842 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1599 5.9490 97.2653 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 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 3 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 4 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 5 6 0.05 0.13 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 6 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 7 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 8 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 9 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 10 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 11 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 12 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 13 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 14 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 15 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 16 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 17 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 18 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 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 -- 1095.2432 1111.4627 1158.0993 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9879 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 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 3 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 5 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 6 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 7 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 8 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 9 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 -0.59 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 12 1 0.58 0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 13 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 14 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 15 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 16 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 17 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 18 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 19 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 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 -- 1184.5136 1184.7515 1206.1426 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0809 0.0875 208.1193 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 1 0.17 -0.36 -0.15 0.17 -0.37 -0.15 -0.10 0.23 0.09 3 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 4 1 0.18 0.39 -0.16 -0.16 -0.34 0.14 -0.10 -0.23 0.09 5 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 6 1 -0.20 -0.02 0.39 0.29 0.05 -0.44 0.10 0.00 -0.18 7 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 8 1 -0.17 0.02 0.35 -0.30 0.05 0.47 0.10 0.00 -0.18 9 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 11 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 0.31 0.18 13 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 14 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 -0.27 0.20 15 1 0.06 0.28 -0.19 0.01 0.07 -0.05 0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 17 1 -0.02 0.02 0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 18 1 0.06 -0.29 -0.19 -0.01 0.05 0.03 0.02 -0.01 -0.02 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 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 -- 1207.9857 1236.3025 1298.8937 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1286 3.1932 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 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 6 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 8 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 9 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 11 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 12 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 14 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 17 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 18 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 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 -- 1307.2534 1318.6904 1371.3466 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 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 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 3 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 4 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 5 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 6 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 7 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 8 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 9 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 11 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 12 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 14 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.19 15 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 16 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 17 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 18 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 19 8 0.01 0.03 -0.03 0.00 -0.01 0.00 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 -- 1403.4341 1453.8155 1464.4762 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0217 4.2184 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 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 0.01 0.01 3 6 -0.01 -0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 4 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 0.01 -0.01 5 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 6 1 0.21 0.05 -0.30 -0.04 0.03 0.27 0.01 0.00 0.00 7 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 8 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.07 0.21 -0.01 0.04 0.03 -0.03 10 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 -0.10 -0.14 0.05 11 6 0.00 0.00 0.00 0.07 -0.21 -0.01 -0.04 0.03 0.03 12 1 0.01 0.00 0.01 -0.39 0.15 0.17 0.10 -0.14 -0.05 13 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 -0.01 0.00 14 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 -0.02 0.02 0.01 15 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 0.02 0.05 0.00 16 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 -0.07 0.16 0.11 -0.02 0.24 0.17 0.02 0.02 -0.01 18 1 -0.01 0.24 0.16 -0.07 0.20 0.11 -0.02 0.05 0.00 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 -0.03 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 -- 1482.7941 1521.1314 1540.2703 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0684 1.3317 6.2178 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 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 3 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 4 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 5 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 6 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 7 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 8 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 12 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 13 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 14 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 15 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 16 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 17 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 18 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 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 -- 1559.5605 1583.0289 1601.6597 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0914 7.1360 1.9658 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 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 3 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.15 0.12 -0.16 4 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 5 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 6 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 7 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 8 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 13 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 14 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 15 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 16 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 17 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 18 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 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 -- 3017.3659 3020.9948 3036.2988 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5680 106.8232 72.4649 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 14 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 15 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 16 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 17 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 18 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 19 8 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 0.03 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 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2282 3069.1600 3087.4342 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3322 7.6700 35.9459 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 14 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 15 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 16 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 17 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 18 1 -0.06 -0.02 0.02 -0.62 -0.24 0.18 0.60 0.24 -0.18 19 8 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 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4976 3159.2624 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8044 49.5664 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 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 3 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 4 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 5 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 6 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 7 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 8 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 19 8 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 -- 3185.8106 3290.8774 3307.6185 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7644 0.0867 1.5907 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 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.00 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 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 11 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.44 0.53 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 -- 944.863141782.116221902.47256 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00005 Z 0.01598 -0.00005 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): 1.91006 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69733 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.81 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431382D-73 -73.365138 -168.929474 Total V=0 0.691064D+16 15.839519 36.471839 Vib (Bot) 0.913323D-87 -87.039376 -200.415569 Vib (Bot) 1 0.208394D+01 0.318886 0.734262 Vib (Bot) 2 0.165691D+01 0.219298 0.504952 Vib (Bot) 3 0.150678D+01 0.178050 0.409975 Vib (Bot) 4 0.116402D+01 0.065962 0.151882 Vib (Bot) 5 0.997612D+00 -0.001038 -0.002390 Vib (Bot) 6 0.800999D+00 -0.096368 -0.221895 Vib (Bot) 7 0.691207D+00 -0.160392 -0.369316 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146312D+03 2.165281 4.985744 Vib (V=0) 1 0.264309D+01 0.422112 0.971948 Vib (V=0) 2 0.223070D+01 0.348442 0.802317 Vib (V=0) 3 0.208757D+01 0.319642 0.736002 Vib (V=0) 4 0.176687D+01 0.247204 0.569207 Vib (V=0) 5 0.161590D+01 0.208414 0.479891 Vib (V=0) 6 0.144425D+01 0.159641 0.367587 Vib (V=0) 7 0.135309D+01 0.131327 0.302393 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007688 -0.000012149 -0.000005073 2 1 0.000000201 -0.000001071 -0.000000640 3 6 -0.000004400 0.000010465 -0.000002357 4 1 -0.000000375 0.000000641 -0.000001267 5 6 -0.000004720 0.000010927 0.000000085 6 1 0.000000398 0.000000014 -0.000005287 7 6 -0.000019536 -0.000007122 -0.000004076 8 1 0.000004546 0.000000704 -0.000002676 9 6 -0.000008091 -0.000028952 0.000011021 10 1 0.000000123 -0.000002106 0.000000796 11 6 0.000013613 0.000031015 0.000017921 12 1 -0.000005345 0.000001872 -0.000004010 13 6 0.000006876 0.000005334 0.000014399 14 1 -0.000003494 -0.000001477 0.000000935 15 1 -0.000007985 0.000004938 -0.000009780 16 6 0.000006679 -0.000006385 0.000009440 17 1 -0.000003273 0.000001082 0.000001423 18 1 -0.000010269 -0.000005416 -0.000008155 19 8 -0.000016220 -0.000051366 0.000016121 20 8 -0.000011837 0.000050677 0.000017832 21 6 0.000043976 -0.000000824 -0.000039235 22 1 0.000010288 0.000000049 -0.000004126 23 1 0.000001158 -0.000000851 -0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051366 RMS 0.000014363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043879 RMS 0.000006037 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R7 R10 D58 D60 D63 1 -0.56550 -0.56526 -0.16958 0.16957 0.14497 D67 D56 D54 R13 D13 1 -0.14494 -0.11839 0.11837 0.11437 -0.11053 Angle between quadratic step and forces= 81.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026955 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62031 0.00001 0.00000 -0.00001 -0.00001 2.62029 R4 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62036 0.00000 0.00000 -0.00007 -0.00007 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37520 -0.00001 0.00000 0.00068 0.00068 4.37588 R8 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37609 -0.00001 0.00000 -0.00018 -0.00018 4.37591 R11 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R12 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63228 -0.00002 0.00000 -0.00008 -0.00008 2.63220 R15 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R16 2.63218 -0.00001 0.00000 0.00002 0.00002 2.63220 R17 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R18 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R23 4.44351 -0.00001 0.00000 -0.00236 -0.00236 4.44115 R24 2.69198 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R25 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A2 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A3 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A4 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06737 0.00000 0.00000 0.00004 0.00004 2.06741 A6 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A7 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A8 1.72746 0.00000 0.00000 -0.00012 -0.00012 1.72734 A9 2.09863 0.00000 0.00000 0.00014 0.00014 2.09877 A10 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A11 2.01639 0.00000 0.00000 0.00004 0.00004 2.01644 A12 1.63599 0.00000 0.00000 -0.00020 -0.00020 1.63579 A13 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08081 A14 1.72728 0.00000 0.00000 0.00005 0.00005 1.72733 A15 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A16 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A17 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A18 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A19 1.54432 0.00000 0.00000 -0.00019 -0.00019 1.54414 A20 1.86441 0.00000 0.00000 -0.00011 -0.00011 1.86430 A21 1.86558 0.00001 0.00000 0.00000 0.00000 1.86557 A22 2.21837 0.00000 0.00000 0.00016 0.00016 2.21853 A23 1.99448 0.00000 0.00000 0.00004 0.00004 1.99452 A24 1.90228 -0.00001 0.00000 0.00000 0.00000 1.90228 A25 1.86421 0.00000 0.00000 0.00008 0.00008 1.86429 A26 1.54402 0.00000 0.00000 0.00012 0.00012 1.54413 A27 1.86553 0.00001 0.00000 0.00004 0.00004 1.86557 A28 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A29 1.90238 -0.00001 0.00000 -0.00010 -0.00010 1.90228 A30 1.99457 0.00000 0.00000 -0.00005 -0.00005 1.99452 A31 1.87942 0.00000 0.00000 0.00004 0.00004 1.87947 A32 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A35 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A36 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A37 2.15587 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A38 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A39 1.87939 0.00000 0.00000 0.00008 0.00008 1.87947 A40 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A43 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A44 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A50 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A51 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82351 0.00000 0.00000 0.00048 0.00048 1.82398 A55 1.82356 0.00000 0.00000 0.00043 0.00043 1.82398 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89998 0.00000 0.00000 -0.00005 -0.00005 -2.90002 D3 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 -0.09740 0.00000 0.00000 -0.00013 -0.00013 -0.09753 D6 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D7 -2.78340 0.00000 0.00000 -0.00011 -0.00011 -2.78350 D8 -2.99624 0.00000 0.00000 -0.00005 -0.00005 -2.99629 D9 -1.13877 0.00000 0.00000 -0.00006 -0.00006 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 17:15:25 2017.