Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10027725/Gau-31514.inp" -scrdir="/home/scan-user-1/run/10027725/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31515. 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 7-Mar-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3787121.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------------- ex2 exo ts dft b3lyp 6-31gd --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02398 -0.70173 -0.70319 C -2.02301 0.70459 -0.70188 C -1.09313 1.35482 0.10224 C 0.62836 0.70143 -0.99544 C 0.62812 -0.69945 -0.99695 C -1.09524 -1.3548 0.09978 H -0.93314 2.42869 0.01052 H -2.61728 1.25081 -1.42745 H -2.61902 -1.24573 -1.42983 H 0.36875 1.41828 -1.7511 H 0.36712 -1.41491 -1.75337 H -0.93632 -2.4286 0.00568 C -0.70348 -0.77204 1.43363 H -1.42204 -1.14427 2.19357 H 0.28786 -1.16265 1.73968 C -0.70283 0.76893 1.43522 H -1.42167 1.14019 2.19537 H 0.28859 1.15807 1.74283 O 1.697 -1.16516 -0.19995 O 1.69775 1.16489 -0.19757 C 2.3614 -0.00089 0.35907 H 2.21849 -0.00198 1.44729 H 3.40334 -0.00089 0.01209 Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C5 and C6 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) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1437 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5075 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.4124 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1453 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5074 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) 2.2716 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) 2.271 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4523 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(2,1,6) 117.9451 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1468 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.154 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9403 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1498 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1547 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 95.6448 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6845 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.1777 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 98.0122 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2618 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 114.8014 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.771 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 87.8622 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 102.6349 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 131.8361 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 109.2001 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 111.2009 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7627 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 131.8628 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.2089 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 87.7829 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 102.6352 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 111.2171 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 95.6155 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6882 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 120.1954 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 98.0332 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 97.2094 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 114.8049 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 107.9318 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 109.9052 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 112.807 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7641 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.5649 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5905 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 122.9865 calculate D2E/DX2 analytically ! ! A38 A(3,16,13) 112.8076 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.9293 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 109.9058 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.5643 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.5907 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7657 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 122.9947 calculate D2E/DX2 analytically ! ! A45 A(5,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 107.4026 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7387 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2045 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7417 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2069 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8998 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.4451 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 103.8156 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 103.8375 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1707 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.1597 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -66.4387 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2441 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 35.2803 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 103.6257 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,12) 0.8203 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -154.6553 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 66.4827 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.2807 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -35.3122 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -103.5755 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.7775 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 154.6296 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -58.2759 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 75.271 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -173.4749 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 179.5994 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -46.8537 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,20) 64.4004 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 63.178 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -163.2752 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,20) -52.0211 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,13) 33.6581 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -87.5315 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,18) 157.5783 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,13) -67.2246 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 171.5859 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,18) 56.6956 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,13) -169.562 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) 69.2484 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,18) -45.6419 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0138 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 103.4587 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -110.7703 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -103.5397 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0948 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,19) 145.6762 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 110.7974 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -145.7576 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) 0.0134 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) 112.0754 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,21) -2.0839 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,21) -155.291 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 58.249 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -179.6248 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,13) -63.2068 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -75.2924 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 46.8338 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,13) 163.2518 calculate D2E/DX2 analytically ! ! D53 D(19,5,6,1) 173.4548 calculate D2E/DX2 analytically ! ! D54 D(19,5,6,12) -64.419 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,13) 51.999 calculate D2E/DX2 analytically ! ! D56 D(4,5,19,21) 2.0626 calculate D2E/DX2 analytically ! ! D57 D(6,5,19,21) -112.091 calculate D2E/DX2 analytically ! ! D58 D(11,5,19,21) 155.3586 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) 87.6023 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) -157.5083 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) -33.5894 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) -171.5777 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -56.6883 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) 67.2306 calculate D2E/DX2 analytically ! ! D65 D(12,6,13,14) -69.242 calculate D2E/DX2 analytically ! ! D66 D(12,6,13,15) 45.6474 calculate D2E/DX2 analytically ! ! D67 D(12,6,13,16) 169.5663 calculate D2E/DX2 analytically ! ! D68 D(6,13,15,22) 98.6898 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -145.0491 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -26.5097 calculate D2E/DX2 analytically ! ! D71 D(6,13,16,3) -0.0419 calculate D2E/DX2 analytically ! ! D72 D(6,13,16,17) 120.2138 calculate D2E/DX2 analytically ! ! D73 D(6,13,16,18) -123.5837 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,3) -120.3009 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0451 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1573 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,3) 123.4984 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2458 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0434 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 29.1083 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -69.3204 calculate D2E/DX2 analytically ! ! D82 D(3,16,18,22) -98.6106 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 26.5903 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 145.13 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -29.1445 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 69.2477 calculate D2E/DX2 analytically ! ! D87 D(5,19,21,20) -3.276 calculate D2E/DX2 analytically ! ! D88 D(5,19,21,22) 113.8389 calculate D2E/DX2 analytically ! ! D89 D(5,19,21,23) -119.4975 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) 3.2839 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) -113.829 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) 119.5038 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.1372 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -89.6255 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 89.6498 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.1616 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.241 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.2708 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 -2.023984 -0.701728 -0.703189 2 6 0 -2.023006 0.704593 -0.701884 3 6 0 -1.093127 1.354823 0.102243 4 6 0 0.628362 0.701425 -0.995444 5 6 0 0.628116 -0.699446 -0.996954 6 6 0 -1.095236 -1.354801 0.099781 7 1 0 -0.933138 2.428687 0.010522 8 1 0 -2.617281 1.250806 -1.427453 9 1 0 -2.619015 -1.245725 -1.429827 10 1 0 0.368749 1.418278 -1.751099 11 1 0 0.367123 -1.414913 -1.753367 12 1 0 -0.936323 -2.428599 0.005676 13 6 0 -0.703480 -0.772036 1.433631 14 1 0 -1.422039 -1.144273 2.193569 15 1 0 0.287855 -1.162652 1.739682 16 6 0 -0.702827 0.768929 1.435224 17 1 0 -1.421671 1.140192 2.195366 18 1 0 0.288590 1.158069 1.742827 19 8 0 1.697000 -1.165163 -0.199948 20 8 0 1.697754 1.164887 -0.197567 21 6 0 2.361399 -0.000890 0.359066 22 1 0 2.218486 -0.001982 1.447288 23 1 0 3.403336 -0.000892 0.012093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406322 0.000000 3 C 2.396793 1.390717 0.000000 4 C 3.014828 2.667572 2.143681 0.000000 5 C 2.668321 3.014439 2.896711 1.400872 0.000000 6 C 1.390625 2.396774 2.709626 2.897995 2.145288 7 H 3.390992 2.160517 1.089584 2.536471 3.638370 8 H 2.165398 1.085339 2.161905 3.320038 3.810697 9 H 1.085356 2.165379 3.382074 3.811239 3.321093 10 H 3.364181 2.707525 2.361352 1.073448 2.262910 11 H 2.707194 3.363129 3.639651 2.263091 1.073392 12 H 2.160458 3.390931 3.787901 3.639716 2.538249 13 C 2.512901 2.912388 2.539281 3.137721 2.772393 14 H 2.991553 3.487566 3.275257 4.216699 3.818435 15 H 3.394800 3.845507 3.305450 3.327408 2.796339 16 C 2.912232 2.512816 1.507463 2.772141 3.137359 17 H 3.486699 2.990887 2.129594 3.817908 4.216254 18 H 3.845756 3.394956 2.153920 2.796801 3.327467 19 O 3.783351 4.193611 3.771798 2.293240 1.412312 20 O 4.194191 3.782891 2.813357 1.412446 2.293225 21 C 4.566305 4.565778 3.719901 2.308974 2.308905 22 H 4.807572 4.807124 3.823198 2.998369 2.998341 23 H 5.518931 5.518393 4.697262 3.034610 3.034469 6 7 8 9 10 6 C 0.000000 7 H 3.788011 0.000000 8 H 3.382049 2.508289 0.000000 9 H 2.161828 4.291630 2.496533 0.000000 10 H 3.641288 2.412290 3.008184 4.015826 0.000000 11 H 2.361412 4.424392 4.014841 3.008375 2.833192 12 H 1.089565 4.857289 4.291561 2.508249 4.425826 13 C 1.507396 3.510357 3.992534 3.477506 4.011191 14 H 2.129570 4.215538 4.502978 3.817334 5.033289 15 H 2.153866 4.168757 4.929030 4.301463 4.342038 16 C 2.539217 2.199458 3.477393 3.992383 3.423826 17 H 3.274603 2.583104 3.816613 4.502028 4.342525 18 H 3.305917 2.471431 4.301553 4.929313 3.504519 19 O 2.814673 4.458439 5.094771 4.488550 3.293097 20 O 3.773332 2.926104 4.487709 5.095489 2.060078 21 C 3.721375 4.108321 5.435591 5.436384 3.230710 22 H 3.824480 4.231452 5.763528 5.764209 3.958326 23 H 4.698714 4.970700 6.315605 6.316443 3.785711 11 12 13 14 15 11 H 0.000000 12 H 2.412626 0.000000 13 C 3.422928 2.199425 0.000000 14 H 4.341964 2.583077 1.110132 0.000000 15 H 3.503043 2.471439 1.108600 1.769206 0.000000 16 C 4.010121 3.510315 1.540966 2.180068 2.192065 17 H 5.031982 4.215041 2.180058 2.284466 2.904000 18 H 4.341633 4.169208 2.192056 2.903480 2.320723 19 O 2.060111 2.927959 2.930091 3.931636 2.397470 20 O 3.293397 4.460136 3.489757 4.558822 3.340387 21 C 3.230940 4.110186 3.338089 4.357422 2.748704 22 H 3.958297 4.233147 3.021764 3.887825 2.271560 23 H 3.786145 4.972569 4.413771 5.417601 3.747062 16 17 18 19 20 16 C 0.000000 17 H 1.110130 0.000000 18 H 1.108583 1.769210 0.000000 19 O 3.489079 4.558322 3.339970 0.000000 20 O 2.930116 3.931609 2.398107 2.330051 0.000000 21 C 3.337697 4.357257 2.748548 1.452396 1.452343 22 H 3.021344 3.887792 2.271026 2.082864 2.082857 23 H 4.413445 5.417513 3.747035 2.076553 2.076537 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098191 1.861090 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 -2.023984 -0.701728 -0.703189 2 6 0 -2.023006 0.704593 -0.701884 3 6 0 -1.093127 1.354823 0.102243 4 6 0 0.628362 0.701425 -0.995444 5 6 0 0.628116 -0.699446 -0.996954 6 6 0 -1.095236 -1.354801 0.099781 7 1 0 -0.933138 2.428687 0.010522 8 1 0 -2.617281 1.250806 -1.427453 9 1 0 -2.619015 -1.245725 -1.429827 10 1 0 0.368749 1.418278 -1.751099 11 1 0 0.367123 -1.414913 -1.753367 12 1 0 -0.936323 -2.428599 0.005676 13 6 0 -0.703480 -0.772036 1.433631 14 1 0 -1.422039 -1.144273 2.193569 15 1 0 0.287855 -1.162652 1.739682 16 6 0 -0.702827 0.768929 1.435224 17 1 0 -1.421671 1.140192 2.195366 18 1 0 0.288590 1.158069 1.742827 19 8 0 1.697000 -1.165163 -0.199948 20 8 0 1.697754 1.164887 -0.197567 21 6 0 2.361399 -0.000890 0.359066 22 1 0 2.218486 -0.001982 1.447288 23 1 0 3.403336 -0.000892 0.012093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000597 1.0977787 1.0231551 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824775724938 -1.326073412865 -1.328834652703 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.824775724938 -1.326073412865 -1.328834652703 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.824775724938 -1.326073412865 -1.328834652703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824775724938 -1.326073412865 -1.328834652703 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.822927313606 1.331488131880 -1.326368560100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.822927313606 1.331488131880 -1.326368560100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.822927313606 1.331488131880 -1.326368560100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.822927313606 1.331488131880 -1.326368560100 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.065710547053 2.560244583898 0.193211245959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.065710547053 2.560244583898 0.193211245959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.065710547053 2.560244583898 0.193211245959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.065710547053 2.560244583898 0.193211245959 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.187432083306 1.325500990867 -1.881116563670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.187432083306 1.325500990867 -1.881116563670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.187432083306 1.325500990867 -1.881116563670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.187432083306 1.325500990867 -1.881116563670 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.186966952509 -1.321761546590 -1.883970050130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.186966952509 -1.321761546590 -1.883970050130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.186966952509 -1.321761546590 -1.883970050130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.186966952509 -1.321761546590 -1.883970050130 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.069696478828 -2.560202698808 0.188558740220 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.069696478828 -2.560202698808 0.188558740220 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.069696478828 -2.560202698808 0.188558740220 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.069696478828 -2.560202698808 0.188558740220 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.763374954875 4.589553418378 0.019883675325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.763374954875 4.589553418378 0.019883675325 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.945944210565 2.363681221622 -2.697495260611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.945944210565 2.363681221622 -2.697495260611 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.949221455769 -2.354078650317 -2.701981470451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.949221455769 -2.354078650317 -2.701981470451 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.696834744880 2.680156886249 -3.309097564615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.696834744880 2.680156886249 -3.309097564615 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.693761528054 -2.673798185608 -3.313383463485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.693761528054 -2.673798185608 -3.313383463485 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.769394627765 -4.589386870134 0.010726062485 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.769394627765 -4.589386870134 0.010726062485 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.329384820515 -1.458936521174 2.709169942570 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.329384820515 -1.458936521174 2.709169942570 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.329384820515 -1.458936521174 2.709169942570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.329384820515 -1.458936521174 2.709169942570 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.687264609435 -2.162362375276 4.145244640542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -2.687264609435 -2.162362375276 4.145244640542 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.543966763442 -2.197093966992 3.287522515265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.543966763442 -2.197093966992 3.287522515265 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.328150545363 1.453065309068 2.712180276299 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.328150545363 1.453065309068 2.712180276299 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.328150545363 1.453065309068 2.712180276299 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.328150545363 1.453065309068 2.712180276299 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.686568769210 2.154650834818 4.148640478403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.686568769210 2.154650834818 4.148640478403 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.545356139839 2.188433153709 3.293465703953 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.545356139839 2.188433153709 3.293465703953 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.206864894504 -2.201839329005 -0.377846983864 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.206864894504 -2.201839329005 -0.377846983864 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.206864894504 -2.201839329005 -0.377846983864 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.206864894504 -2.201839329005 -0.377846983864 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.208290177417 2.201317046786 -0.373347545941 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.208290177417 2.201317046786 -0.373347545941 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.208290177417 2.201317046786 -0.373347545941 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.208290177417 2.201317046786 -0.373347545941 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462397262033 -0.001682337535 0.678536380585 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462397262033 -0.001682337535 0.678536380585 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462397262033 -0.001682337535 0.678536380585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462397262033 -0.001682337535 0.678536380585 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.192330831003 -0.003745892135 2.734977932366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.192330831003 -0.003745892135 2.734977932366 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.431372839753 -0.001686309008 0.022852435080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.431372839753 -0.001686309008 0.022852435080 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4889906081 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481860520 A.U. after 15 cycles NFock= 15 Conv=0.47D-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= 1.29D-01 1.46D-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 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-07 9.08D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.04D-10 3.93D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-13 7.91D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 -- -19.17046 -19.17041 -10.29326 -10.24124 -10.24072 Alpha occ. eigenvalues -- -10.18821 -10.18816 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32788 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63679 0.64623 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94193 0.95260 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03800 1.09768 1.09869 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18864 1.22329 1.23676 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42827 1.44447 1.45098 Alpha virt. eigenvalues -- 1.48257 1.50280 1.51873 1.53106 1.62210 Alpha virt. eigenvalues -- 1.64716 1.66556 1.71388 1.73664 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85594 1.86277 1.89941 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98781 1.99394 Alpha virt. eigenvalues -- 2.00536 2.02754 2.03240 2.05748 2.10419 Alpha virt. eigenvalues -- 2.12863 2.15877 2.16379 2.21803 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38541 2.40983 2.41150 2.44511 2.45769 Alpha virt. eigenvalues -- 2.48405 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69127 2.69856 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83401 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14238 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27631 4.37383 4.41237 4.46799 Alpha virt. eigenvalues -- 4.51206 4.67793 4.94097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17041 -10.29326 -10.24124 -10.24072 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00005 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00137 0.00040 0.00029 0.00050 -0.00132 7 3PX -0.00056 0.00021 0.00030 0.00006 -0.00070 8 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 9 3PZ -0.00033 0.00017 0.00022 -0.00005 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00006 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00051 -0.00134 0.00030 0.00043 0.00134 22 3PX 0.00026 -0.00054 0.00030 0.00002 0.00070 23 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 24 3PZ 0.00020 -0.00032 0.00022 -0.00009 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 29 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00049 0.00107 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00056 0.00129 -0.00118 0.00201 -0.00510 37 3PX -0.00008 -0.00024 -0.00025 0.00105 -0.00108 38 3PY 0.00027 -0.00059 0.00082 -0.00049 0.00182 39 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00004 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00013 44 4XZ -0.00001 0.00002 -0.00004 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S 0.00000 0.00001 -0.00014 0.71902 -0.68511 47 2S 0.00007 0.00026 -0.00042 0.03557 -0.03507 48 2PX -0.00005 0.00025 0.00001 0.00034 -0.00026 49 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 50 2PZ -0.00003 0.00019 0.00001 0.00061 -0.00070 51 3S 0.00024 -0.00215 0.00097 -0.00850 0.02182 52 3PX 0.00042 -0.00097 0.00065 0.00010 0.00052 53 3PY 0.00002 -0.00071 -0.00051 -0.00052 -0.00574 54 3PZ 0.00039 -0.00082 0.00075 -0.00123 0.00431 55 4XX -0.00004 0.00014 0.00006 -0.00650 0.00591 56 4YY -0.00010 0.00009 -0.00004 -0.00652 0.00556 57 4ZZ -0.00003 0.00007 -0.00005 -0.00645 0.00580 58 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 59 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 60 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 61 5 C 1S 0.00001 0.00000 -0.00014 0.68472 0.71939 62 2S 0.00025 0.00009 -0.00042 0.03381 0.03676 63 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 64 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 65 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 66 3S -0.00216 0.00007 0.00097 -0.00740 -0.02219 67 3PX -0.00100 0.00034 0.00065 0.00012 -0.00052 68 3PY 0.00072 0.00004 0.00051 0.00080 -0.00570 69 3PZ -0.00084 0.00033 0.00076 -0.00101 -0.00437 70 4XX 0.00014 -0.00002 0.00006 -0.00621 -0.00622 71 4YY 0.00010 -0.00009 -0.00004 -0.00624 -0.00587 72 4ZZ 0.00007 -0.00002 -0.00005 -0.00616 -0.00611 73 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 74 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00013 75 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 77 2S -0.00015 0.00003 0.00018 -0.00044 -0.00110 78 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00133 -0.00045 -0.00117 0.00174 0.00518 82 3PX -0.00024 -0.00010 -0.00025 0.00099 0.00113 83 3PY 0.00061 -0.00022 -0.00082 0.00040 0.00185 84 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 87 4ZZ 0.00001 0.00001 0.00005 -0.00012 -0.00022 88 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 89 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 92 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 95 9 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 96 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 97 10 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 98 2S 0.00009 0.00008 0.00033 0.00146 -0.00014 99 11 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 100 2S 0.00007 0.00009 0.00033 0.00145 0.00021 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 104 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 105 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 108 3S -0.00024 0.00071 0.00077 -0.00016 0.00023 109 3PX 0.00004 0.00012 0.00010 0.00058 0.00161 110 3PY -0.00036 0.00016 0.00001 0.00018 0.00098 111 3PZ 0.00051 -0.00031 -0.00057 -0.00026 -0.00040 112 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 113 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 115 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 116 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 119 2S -0.00017 0.00009 0.00017 0.00050 0.00089 120 15 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 121 2S -0.00047 -0.00003 0.00006 -0.00039 -0.00043 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00008 0.00002 -0.00010 -0.00017 0.00035 124 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00013 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00001 -0.00006 0.00002 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0.00035 0.00167 0.00058 0.00467 147 3PX -0.00040 0.00008 0.00058 -0.00048 -0.00093 148 3PY 0.00036 0.00010 -0.00011 -0.00054 0.00055 149 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 150 4XX -0.00821 -0.00030 -0.00017 -0.00019 -0.00038 151 4YY -0.00829 -0.00036 -0.00050 -0.00005 -0.00044 152 4ZZ -0.00821 -0.00030 -0.00007 -0.00014 -0.00043 153 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 154 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 155 4YZ -0.00001 0.00000 -0.00017 0.00007 0.00012 156 20 O 1S -0.03997 0.99191 -0.00008 -0.00005 0.00016 157 2S -0.00097 0.02569 -0.00007 -0.00004 0.00049 158 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 159 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 160 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 161 3S -0.00070 0.01304 0.00167 0.00081 -0.00464 162 3PX 0.00012 -0.00039 0.00058 -0.00052 0.00091 163 3PY -0.00007 -0.00037 0.00011 0.00051 0.00058 164 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 165 4XX 0.00036 -0.00820 -0.00017 -0.00021 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2PY 0.51736 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31146 188 23 H 1S 0.53862 189 2S 0.30639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926393 0.551160 -0.044467 -0.032950 -0.034338 0.511501 2 C 0.551160 4.927006 0.511236 -0.034553 -0.033041 -0.044523 3 C -0.044467 0.511236 5.029828 0.159239 -0.011962 -0.023856 4 C -0.032950 -0.034553 0.159239 4.956539 0.452971 -0.011941 5 C -0.034338 -0.033041 -0.011962 0.452971 4.956413 0.159020 6 C 0.511501 -0.044523 -0.023856 -0.011941 0.159020 5.029715 7 H 0.007152 -0.041423 0.363138 -0.014308 0.001875 0.000207 8 H -0.050663 0.368709 -0.053713 0.001182 -0.000002 0.006254 9 H 0.368700 -0.050684 0.006255 -0.000001 0.001182 -0.053712 10 H 0.002513 -0.006349 -0.031372 0.382455 -0.039906 0.001796 11 H -0.006342 0.002528 0.001795 -0.039908 0.382440 -0.031296 12 H -0.041438 0.007152 0.000205 0.001864 -0.014258 0.363143 13 C -0.021573 -0.030721 -0.035358 -0.018612 -0.009620 0.375331 14 H -0.006108 0.002110 0.002054 0.000377 0.002673 -0.038363 15 H 0.003916 0.000944 0.001748 0.001399 -0.012475 -0.034005 16 C -0.030719 -0.021543 0.375262 -0.009688 -0.018664 -0.035383 17 H 0.002117 -0.006119 -0.038338 0.002676 0.000377 0.002044 18 H 0.000942 0.003921 -0.034007 -0.012432 0.001400 0.001757 19 O 0.001067 0.000994 -0.000634 -0.032256 0.209215 -0.021050 20 O 0.000991 0.001077 -0.021094 0.209118 -0.032231 -0.000629 21 C -0.000148 -0.000148 0.000314 -0.052130 -0.052119 0.000315 22 H -0.000069 -0.000070 0.000910 0.005194 0.005200 0.000907 23 H 0.000013 0.000013 -0.000132 0.003056 0.003052 -0.000132 7 8 9 10 11 12 1 C 0.007152 -0.050663 0.368700 0.002513 -0.006342 -0.041438 2 C -0.041423 0.368709 -0.050684 -0.006349 0.002528 0.007152 3 C 0.363138 -0.053713 0.006255 -0.031372 0.001795 0.000205 4 C -0.014308 0.001182 -0.000001 0.382455 -0.039908 0.001864 5 C 0.001875 -0.000002 0.001182 -0.039906 0.382440 -0.014258 6 C 0.000207 0.006254 -0.053712 0.001796 -0.031296 0.363143 7 H 0.610280 -0.007465 -0.000136 -0.001378 -0.000049 -0.000004 8 H -0.007465 0.622229 -0.007451 0.000555 0.000003 -0.000137 9 H -0.000136 -0.007451 0.622248 0.000003 0.000551 -0.007465 10 H -0.001378 0.000555 0.000003 0.551322 -0.001043 -0.000048 11 H -0.000049 0.000003 0.000551 -0.001043 0.551181 -0.001363 12 H -0.000004 -0.000137 -0.007465 -0.000048 -0.001363 0.610292 13 C 0.005444 -0.000187 0.005456 0.000291 0.001362 -0.050004 14 H -0.000125 0.000006 -0.000043 0.000006 -0.000098 -0.000810 15 H -0.000175 0.000016 -0.000192 -0.000069 0.000687 -0.000702 16 C -0.049994 0.005455 -0.000188 0.001373 0.000293 0.005445 17 H -0.000811 -0.000043 0.000006 -0.000098 0.000006 -0.000125 18 H -0.000703 -0.000192 0.000016 0.000686 -0.000069 -0.000175 19 O -0.000023 0.000002 -0.000032 0.002415 -0.037946 0.001398 20 O 0.001403 -0.000032 0.000002 -0.037963 0.002415 -0.000023 21 C -0.000094 0.000000 0.000000 0.005571 0.005573 -0.000093 22 H 0.000011 0.000000 0.000000 -0.000368 -0.000368 0.000011 23 H 0.000001 0.000000 0.000000 0.000111 0.000110 0.000001 13 14 15 16 17 18 1 C -0.021573 -0.006108 0.003916 -0.030719 0.002117 0.000942 2 C -0.030721 0.002110 0.000944 -0.021543 -0.006119 0.003921 3 C -0.035358 0.002054 0.001748 0.375262 -0.038338 -0.034007 4 C -0.018612 0.000377 0.001399 -0.009688 0.002676 -0.012432 5 C -0.009620 0.002673 -0.012475 -0.018664 0.000377 0.001400 6 C 0.375331 -0.038363 -0.034005 -0.035383 0.002044 0.001757 7 H 0.005444 -0.000125 -0.000175 -0.049994 -0.000811 -0.000703 8 H -0.000187 0.000006 0.000016 0.005455 -0.000043 -0.000192 9 H 0.005456 -0.000043 -0.000192 -0.000188 0.000006 0.000016 10 H 0.000291 0.000006 -0.000069 0.001373 -0.000098 0.000686 11 H 0.001362 -0.000098 0.000687 0.000293 0.000006 -0.000069 12 H -0.050004 -0.000810 -0.000702 0.005445 -0.000125 -0.000175 13 C 5.061455 0.372535 0.352015 0.339174 -0.032916 -0.030485 14 H 0.372535 0.604362 -0.040786 -0.032933 -0.013180 0.004661 15 H 0.352015 -0.040786 0.608716 -0.030473 0.004664 -0.014023 16 C 0.339174 -0.032933 -0.030473 5.061540 0.372518 0.352032 17 H -0.032916 -0.013180 0.004664 0.372518 0.604303 -0.040765 18 H -0.030485 0.004661 -0.014023 0.352032 -0.040765 0.608702 19 O -0.007178 0.000097 0.016371 0.001092 -0.000035 -0.000047 20 O 0.001082 -0.000035 -0.000045 -0.007157 0.000097 0.016339 21 C -0.000423 -0.000022 -0.000778 -0.000416 -0.000022 -0.000779 22 H 0.000559 0.000046 -0.001635 0.000551 0.000047 -0.001631 23 H 0.000097 -0.000002 0.000316 0.000098 -0.000002 0.000316 19 20 21 22 23 1 C 0.001067 0.000991 -0.000148 -0.000069 0.000013 2 C 0.000994 0.001077 -0.000148 -0.000070 0.000013 3 C -0.000634 -0.021094 0.000314 0.000910 -0.000132 4 C -0.032256 0.209118 -0.052130 0.005194 0.003056 5 C 0.209215 -0.032231 -0.052119 0.005200 0.003052 6 C -0.021050 -0.000629 0.000315 0.000907 -0.000132 7 H -0.000023 0.001403 -0.000094 0.000011 0.000001 8 H 0.000002 -0.000032 0.000000 0.000000 0.000000 9 H -0.000032 0.000002 0.000000 0.000000 0.000000 10 H 0.002415 -0.037963 0.005571 -0.000368 0.000111 11 H -0.037946 0.002415 0.005573 -0.000368 0.000110 12 H 0.001398 -0.000023 -0.000093 0.000011 0.000001 13 C -0.007178 0.001082 -0.000423 0.000559 0.000097 14 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 15 H 0.016371 -0.000045 -0.000778 -0.001635 0.000316 16 C 0.001092 -0.007157 -0.000416 0.000551 0.000098 17 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 18 H -0.000047 0.016339 -0.000779 -0.001631 0.000316 19 O 8.238383 -0.040235 0.246416 -0.047729 -0.037521 20 O -0.040235 8.238583 0.246455 -0.047741 -0.037525 21 C 0.246416 0.246455 4.680540 0.357229 0.364830 22 H -0.047729 -0.047741 0.357229 0.641493 -0.062044 23 H -0.037521 -0.037525 0.364830 -0.062044 0.610361 Mulliken charges: 1 1 C -0.107651 2 C -0.107677 3 C -0.157053 4 C 0.082709 5 C 0.082799 6 C -0.157099 7 H 0.127178 8 H 0.115474 9 H 0.115486 10 H 0.169497 11 H 0.169535 12 H 0.127134 13 C -0.277723 14 H 0.143576 15 H 0.144567 16 C -0.277678 17 H 0.143598 18 H 0.144537 19 O -0.492765 20 O -0.492852 21 C 0.199927 22 H 0.149498 23 H 0.154985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007835 2 C 0.007797 3 C -0.029875 4 C 0.252206 5 C 0.252334 6 C -0.029965 13 C 0.010419 16 C 0.010457 19 O -0.492765 20 O -0.492852 21 C 0.504410 APT charges: 1 1 C -0.484153 2 C -0.484454 3 C -0.592971 4 C -0.365235 5 C -0.365188 6 C -0.592885 7 H 0.460149 8 H 0.584528 9 H 0.584611 10 H 0.518060 11 H 0.517873 12 H 0.460229 13 C -0.861265 14 H 0.546153 15 H 0.334888 16 C -0.861209 17 H 0.546129 18 H 0.334978 19 O -0.345392 20 O -0.345549 21 C -0.539861 22 H 0.319946 23 H 0.630617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100458 2 C 0.100075 3 C -0.132822 4 C 0.152825 5 C 0.152686 6 C -0.132656 13 C 0.019775 16 C 0.019899 19 O -0.345392 20 O -0.345549 21 C 0.410702 Electronic spatial extent (au): = 1390.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3104 Y= -0.0001 Z= -0.2098 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1588 ZZ= -61.7288 XY= -0.0020 XZ= 2.6016 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2762 YY= -1.5769 ZZ= 2.8531 XY= -0.0020 XZ= 2.6016 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8811 YYY= 0.0169 ZZZ= -2.9500 XYY= -5.2681 XXY= -0.0194 XXZ= 1.4961 XZZ= 3.9426 YZZ= -0.0054 YYZ= -5.0913 XYZ= -0.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6279 YYYY= -454.7198 ZZZZ= -407.1442 XXXY= -0.0370 XXXZ= 19.5311 YYYX= 0.0085 YYYZ= -0.0079 ZZZX= -0.3697 ZZZY= 0.0265 XXYY= -253.5585 XXZZ= -216.4368 YYZZ= -137.9500 XXYZ= -0.0237 YYXZ= 3.5048 ZZXY= 0.0088 N-N= 6.604889906081D+02 E-N=-2.486031796552D+03 KE= 4.958094318136D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170459 29.026891 2 O -19.170414 29.026908 3 O -10.293257 15.889667 4 O -10.241244 15.882518 5 O -10.240716 15.893939 6 O -10.188207 15.890146 7 O -10.188164 15.886339 8 O -10.180507 15.882657 9 O -10.180310 15.889291 10 O -10.166796 15.876197 11 O -10.166283 15.886098 12 O -1.088074 2.283562 13 O -0.999386 2.767636 14 O -0.835083 1.394703 15 O -0.760559 1.677542 16 O -0.734137 1.497474 17 O -0.732312 1.513670 18 O -0.641315 1.900747 19 O -0.612378 1.610918 20 O -0.599430 1.542329 21 O -0.587124 1.401542 22 O -0.527546 1.247157 23 O -0.511452 1.103906 24 O -0.493561 1.049557 25 O -0.470955 1.359573 26 O -0.443157 1.028892 27 O -0.442931 1.607326 28 O -0.434994 1.690155 29 O -0.406474 1.392587 30 O -0.399567 1.219053 31 O -0.388386 1.812113 32 O -0.385879 1.223111 33 O -0.372173 1.422922 34 O -0.355790 1.384984 35 O -0.347159 2.473913 36 O -0.324461 1.482235 37 O -0.317523 1.405726 38 O -0.313658 1.774025 39 O -0.279439 1.502629 40 O -0.202588 1.352077 41 O -0.183883 1.751999 42 V 0.000736 1.510780 43 V 0.017744 1.637664 44 V 0.080532 0.954752 45 V 0.107048 1.041280 46 V 0.113913 1.991231 47 V 0.120983 0.961878 48 V 0.125972 1.514064 49 V 0.132783 1.334279 50 V 0.144510 1.274163 51 V 0.146384 1.254237 52 V 0.164469 1.924997 53 V 0.168395 1.646811 54 V 0.175846 1.299181 55 V 0.191580 1.262859 56 V 0.192291 1.997445 57 V 0.203080 1.233108 58 V 0.228765 1.228897 59 V 0.235371 1.167235 60 V 0.242938 1.427126 61 V 0.252972 1.464734 62 V 0.309587 1.689264 63 V 0.313844 1.508016 64 V 0.327882 1.919269 65 V 0.358486 2.545259 66 V 0.437473 1.981445 67 V 0.471549 1.808795 68 V 0.475908 1.813627 69 V 0.493244 1.677256 70 V 0.513317 2.067607 71 V 0.522682 1.954653 72 V 0.542347 2.475986 73 V 0.544420 1.920934 74 V 0.552829 1.951563 75 V 0.561825 2.277084 76 V 0.574671 2.142384 77 V 0.605494 2.269641 78 V 0.618987 1.980526 79 V 0.636789 1.989868 80 V 0.646232 2.490713 81 V 0.677814 2.473491 82 V 0.688280 2.500597 83 V 0.708624 2.479211 84 V 0.722636 2.481009 85 V 0.745059 2.569241 86 V 0.771351 2.526752 87 V 0.778569 2.228468 88 V 0.801055 2.668517 89 V 0.807651 2.458887 90 V 0.816146 2.575243 91 V 0.834040 2.514367 92 V 0.850862 2.702363 93 V 0.851658 2.262451 94 V 0.856991 2.778634 95 V 0.881760 2.806272 96 V 0.882717 2.626998 97 V 0.888655 2.727466 98 V 0.893906 2.460807 99 V 0.896017 2.577736 100 V 0.913998 2.683322 101 V 0.924712 2.584026 102 V 0.941925 2.582410 103 V 0.952601 2.695575 104 V 1.007918 2.239739 105 V 1.014826 2.432037 106 V 1.026736 2.835735 107 V 1.038002 2.336672 108 V 1.097682 3.175525 109 V 1.098686 2.942158 110 V 1.129619 2.461338 111 V 1.187398 2.703785 112 V 1.188644 3.034858 113 V 1.223286 2.411701 114 V 1.236756 2.496363 115 V 1.281791 2.619738 116 V 1.292347 2.575841 117 V 1.378414 2.658397 118 V 1.379668 2.833141 119 V 1.428268 2.612440 120 V 1.444471 2.590100 121 V 1.450983 2.632997 122 V 1.482572 2.611917 123 V 1.502796 2.854399 124 V 1.518730 2.814874 125 V 1.531061 2.760465 126 V 1.622098 2.793457 127 V 1.647160 2.765101 128 V 1.665564 2.877752 129 V 1.713882 2.911153 130 V 1.736643 2.905693 131 V 1.771996 2.929528 132 V 1.775577 3.074882 133 V 1.795614 3.099255 134 V 1.855938 3.224058 135 V 1.862767 3.107602 136 V 1.899412 3.317398 137 V 1.915605 3.229688 138 V 1.931431 3.860327 139 V 1.969224 3.391341 140 V 1.987806 3.402585 141 V 1.993944 3.617251 142 V 2.005356 3.415433 143 V 2.027542 3.666236 144 V 2.032400 3.533223 145 V 2.057478 3.452201 146 V 2.104189 3.470991 147 V 2.128631 3.540908 148 V 2.158768 3.709497 149 V 2.163790 3.695901 150 V 2.218034 3.479220 151 V 2.240120 3.497992 152 V 2.258259 3.596287 153 V 2.270196 3.522908 154 V 2.304354 3.965365 155 V 2.314265 3.629667 156 V 2.320752 3.612408 157 V 2.385411 3.744517 158 V 2.409828 3.825960 159 V 2.411498 3.714487 160 V 2.445109 3.898515 161 V 2.457693 3.856398 162 V 2.484048 3.900979 163 V 2.525439 3.951375 164 V 2.547628 4.030095 165 V 2.595620 4.300133 166 V 2.629201 4.423013 167 V 2.673298 4.227678 168 V 2.691273 4.250858 169 V 2.698563 4.367714 170 V 2.704142 4.335442 171 V 2.737012 4.261348 172 V 2.756537 4.301632 173 V 2.834007 4.415787 174 V 2.849197 4.641307 175 V 2.859956 4.635450 176 V 2.945389 4.770578 177 V 3.118517 4.888264 178 V 3.142382 4.867320 179 V 4.014546 10.856247 180 V 4.145358 10.684615 181 V 4.149615 10.153556 182 V 4.251757 10.325627 183 V 4.276314 10.302862 184 V 4.373828 10.564954 185 V 4.412368 10.414603 186 V 4.467987 10.422202 187 V 4.512061 10.458645 188 V 4.677929 10.784355 189 V 4.940970 11.864919 Total kinetic energy from orbitals= 4.958094318136D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.534 -0.014 175.145 1.192 0.018 128.423 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 -0.018728274 0.018696298 0.000435108 2 6 -0.018779733 -0.018642323 0.000424099 3 6 0.019800052 -0.001098542 -0.007050400 4 6 0.001335652 0.021186204 0.022394867 5 6 0.001347324 -0.021248962 0.022332626 6 6 0.019818819 0.001097821 -0.007008002 7 1 -0.004478053 0.000258874 0.000210248 8 1 0.000349876 0.000824648 -0.002244019 9 1 0.000355126 -0.000819805 -0.002240414 10 1 0.003585023 -0.005358984 -0.009558429 11 1 0.003610944 0.005368696 -0.009577297 12 1 -0.004467976 -0.000265081 0.000201833 13 6 0.000884646 -0.008996749 0.012538599 14 1 0.004649099 0.001715445 -0.004539378 15 1 -0.008484927 0.000246703 -0.003087881 16 6 0.000886583 0.008971290 0.012548343 17 1 0.004650868 -0.001706201 -0.004552146 18 1 -0.008478080 -0.000233868 -0.003089143 19 8 0.007541511 0.017442623 -0.001508914 20 8 0.007525266 -0.017453510 -0.001547795 21 6 -0.021050251 0.000028256 -0.021551494 22 1 0.007452851 -0.000002482 -0.001846171 23 1 0.000673655 -0.000010350 0.008315763 ------------------------------------------------------------------- Cartesian Forces: Max 0.022394867 RMS 0.010075050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015321545 RMS 0.003643987 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 --- -0.04346 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38928 Eigenvalues --- 0.40715 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R6 R12 D42 D40 D46 1 0.55232 0.55175 -0.18647 0.18643 -0.13888 D58 R9 D38 D36 D16 1 0.13880 -0.13839 0.11774 -0.11770 0.11479 RFO step: Lambda0=4.429906947D-03 Lambda=-1.42208383D-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)= 0.03191444 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052606 RMS(Int)= 0.00021426 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65756 -0.01365 0.00000 -0.00165 -0.00217 2.65539 R2 2.62790 0.01532 0.00000 -0.00356 -0.00381 2.62409 R3 2.05103 0.00172 0.00000 0.00359 0.00359 2.05461 R4 2.62807 0.01530 0.00000 -0.00362 -0.00387 2.62420 R5 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R6 4.05097 0.00079 0.00000 0.17527 0.17543 4.22641 R7 2.05902 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 2.84869 0.00305 0.00000 0.00833 0.00845 2.85715 R9 2.64726 0.00405 0.00000 -0.01759 -0.01704 2.63022 R10 2.02852 0.00228 0.00000 0.00377 0.00377 2.03229 R11 2.66914 -0.00857 0.00000 -0.02614 -0.02634 2.64280 R12 4.05401 0.00080 0.00000 0.17496 0.17513 4.22913 R13 2.02842 0.00229 0.00000 0.00381 0.00381 2.03222 R14 2.66888 -0.00857 0.00000 -0.02608 -0.02627 2.64261 R15 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R16 2.84857 0.00304 0.00000 0.00836 0.00849 2.85705 R17 2.09785 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R18 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R19 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R20 4.29263 0.00202 0.00000 0.05755 0.05761 4.35024 R21 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R22 2.09492 -0.00748 0.00000 -0.01617 -0.01602 2.07890 R23 4.29162 0.00203 0.00000 0.05765 0.05772 4.34933 R24 2.74463 -0.01321 0.00000 -0.03749 -0.03753 2.70710 R25 2.74453 -0.01321 0.00000 -0.03747 -0.03752 2.70702 R26 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.05853 -0.00021 0.00000 0.00590 0.00567 2.06420 A2 2.09696 -0.00005 0.00000 -0.00220 -0.00236 2.09460 A3 2.11454 -0.00010 0.00000 -0.00850 -0.00859 2.10595 A4 2.05845 -0.00023 0.00000 0.00586 0.00563 2.06408 A5 2.09701 -0.00005 0.00000 -0.00222 -0.00237 2.09464 A6 2.11455 -0.00008 0.00000 -0.00846 -0.00855 2.10600 A7 1.66932 0.00668 0.00000 0.03126 0.03103 1.70035 A8 2.10634 -0.00135 0.00000 -0.01237 -0.01279 2.09355 A9 2.09750 -0.00051 0.00000 0.00065 0.00115 2.09865 A10 1.71063 0.00005 0.00000 0.00506 0.00556 1.71620 A11 1.69754 -0.00309 0.00000 -0.03403 -0.03409 1.66345 A12 2.00366 0.00024 0.00000 0.01005 0.01000 2.01366 A13 1.88096 -0.00061 0.00000 -0.00862 -0.00856 1.87239 A14 1.53348 0.00302 0.00000 0.00487 0.00420 1.53769 A15 1.79132 0.00538 0.00000 0.01991 0.01976 1.81107 A16 2.30097 -0.00511 0.00000 -0.03758 -0.03738 2.26360 A17 1.90590 -0.00243 0.00000 -0.00154 -0.00170 1.90420 A18 1.94082 0.00391 0.00000 0.03390 0.03380 1.97463 A19 1.88081 -0.00065 0.00000 -0.00874 -0.00868 1.87213 A20 2.30144 -0.00511 0.00000 -0.03767 -0.03746 2.26398 A21 1.90606 -0.00241 0.00000 -0.00154 -0.00169 1.90436 A22 1.53210 0.00305 0.00000 0.00517 0.00450 1.53660 A23 1.79132 0.00537 0.00000 0.01992 0.01976 1.81108 A24 1.94110 0.00391 0.00000 0.03387 0.03377 1.97488 A25 1.66880 0.00668 0.00000 0.03129 0.03107 1.69987 A26 2.10641 -0.00134 0.00000 -0.01239 -0.01280 2.09360 A27 2.09781 -0.00052 0.00000 0.00060 0.00110 2.09891 A28 1.71100 0.00004 0.00000 0.00504 0.00554 1.71654 A29 1.69662 -0.00308 0.00000 -0.03388 -0.03395 1.66267 A30 2.00372 0.00024 0.00000 0.01006 0.01001 2.01373 A31 1.88377 0.00039 0.00000 -0.00506 -0.00510 1.87867 A32 1.91821 -0.00016 0.00000 0.00336 0.00375 1.92195 A33 1.96885 -0.00116 0.00000 -0.00095 -0.00132 1.96754 A34 1.84593 -0.00035 0.00000 -0.00171 -0.00183 1.84410 A35 1.91227 0.00039 0.00000 -0.00331 -0.00303 1.90924 A36 1.93017 0.00094 0.00000 0.00726 0.00707 1.93724 A37 2.14652 -0.00067 0.00000 0.00471 0.00485 2.15137 A38 1.96886 -0.00115 0.00000 -0.00093 -0.00129 1.96757 A39 1.88372 0.00037 0.00000 -0.00511 -0.00515 1.87857 A40 1.91822 -0.00015 0.00000 0.00340 0.00379 1.92201 A41 1.91226 0.00040 0.00000 -0.00330 -0.00301 1.90925 A42 1.93017 0.00092 0.00000 0.00722 0.00703 1.93721 A43 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A44 2.14666 -0.00067 0.00000 0.00472 0.00485 2.15152 A45 1.87452 0.00011 0.00000 -0.00454 -0.00454 1.86999 A46 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.89785 -0.00030 0.00000 0.00784 0.00760 1.90545 A49 1.88853 0.00114 0.00000 0.01768 0.01732 1.90584 A50 1.89790 -0.00031 0.00000 0.00781 0.00757 1.90547 A51 1.88857 0.00115 0.00000 0.01769 0.01733 1.90589 A52 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A53 1.07242 -0.00008 0.00000 -0.00571 -0.00590 1.06652 A54 1.81192 -0.00011 0.00000 -0.00101 -0.00102 1.81090 A55 1.81231 -0.00011 0.00000 -0.00100 -0.00102 1.81128 D1 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D2 2.97004 -0.00233 0.00000 -0.03191 -0.03217 2.93786 D3 -2.96985 0.00234 0.00000 0.03187 0.03214 -2.93771 D4 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D5 -1.15957 0.00332 0.00000 0.01108 0.01139 -1.14819 D6 -2.95387 -0.00062 0.00000 -0.01172 -0.01143 -2.96530 D7 0.61576 0.00369 0.00000 -0.00946 -0.00928 0.60647 D8 1.80861 0.00097 0.00000 -0.02044 -0.02029 1.78832 D9 0.01432 -0.00297 0.00000 -0.04324 -0.04311 -0.02879 D10 -2.69924 0.00134 0.00000 -0.04098 -0.04096 -2.74021 D11 1.16034 -0.00335 0.00000 -0.01127 -0.01158 1.14876 D12 2.95451 0.00061 0.00000 0.01153 0.01124 2.96574 D13 -0.61631 -0.00369 0.00000 0.00945 0.00927 -0.60705 D14 -1.80773 -0.00099 0.00000 0.02033 0.02019 -1.78755 D15 -0.01357 0.00297 0.00000 0.04313 0.04300 0.02943 D16 2.69880 -0.00133 0.00000 0.04105 0.04103 2.73983 D17 -1.01711 0.00248 0.00000 0.01742 0.01717 -0.99993 D18 1.31373 -0.00196 0.00000 -0.02338 -0.02344 1.29028 D19 -3.02771 0.00298 0.00000 0.01344 0.01349 -3.01422 D20 3.13460 0.00233 0.00000 0.02200 0.02169 -3.12690 D21 -0.81775 -0.00211 0.00000 -0.01881 -0.01893 -0.83668 D22 1.12400 0.00283 0.00000 0.01801 0.01800 1.14200 D23 1.10266 0.00276 0.00000 0.01806 0.01766 1.12033 D24 -2.84969 -0.00168 0.00000 -0.02274 -0.02295 -2.87264 D25 -0.90794 0.00326 0.00000 0.01407 0.01398 -0.89396 D26 0.58744 0.00322 0.00000 -0.01126 -0.01107 0.57637 D27 -1.52771 0.00320 0.00000 -0.00301 -0.00298 -1.53069 D28 2.75026 0.00349 0.00000 0.00002 0.00003 2.75029 D29 -1.17329 -0.00264 0.00000 -0.02737 -0.02695 -1.20024 D30 2.99474 -0.00267 0.00000 -0.01913 -0.01885 2.97589 D31 0.98952 -0.00238 0.00000 -0.01610 -0.01584 0.97368 D32 -2.95942 -0.00120 0.00000 -0.01835 -0.01820 -2.97762 D33 1.20861 -0.00123 0.00000 -0.01011 -0.01011 1.19851 D34 -0.79660 -0.00094 0.00000 -0.00707 -0.00709 -0.80370 D35 0.00024 -0.00001 0.00000 -0.00004 -0.00004 0.00020 D36 1.80570 0.00099 0.00000 -0.02175 -0.02144 1.78425 D37 -1.93331 -0.00478 0.00000 -0.01811 -0.01786 -1.95116 D38 -1.80711 -0.00099 0.00000 0.02201 0.02170 -1.78541 D39 -0.00165 0.00001 0.00000 0.00030 0.00030 -0.00136 D40 2.54253 -0.00576 0.00000 0.00395 0.00388 2.54641 D41 1.93378 0.00478 0.00000 0.01807 0.01782 1.95160 D42 -2.54395 0.00577 0.00000 -0.00364 -0.00358 -2.54753 D43 0.00023 0.00001 0.00000 0.00001 0.00001 0.00024 D44 1.95608 0.00010 0.00000 -0.01343 -0.01340 1.94269 D45 -0.03637 -0.00083 0.00000 -0.01265 -0.01256 -0.04893 D46 -2.71034 0.00651 0.00000 0.00807 0.00832 -2.70202 D47 1.01664 -0.00249 0.00000 -0.01741 -0.01716 0.99948 D48 -3.13504 -0.00234 0.00000 -0.02199 -0.02168 3.12646 D49 -1.10317 -0.00276 0.00000 -0.01802 -0.01762 -1.12079 D50 -1.31410 0.00195 0.00000 0.02336 0.02342 -1.29068 D51 0.81740 0.00210 0.00000 0.01878 0.01890 0.83631 D52 2.84928 0.00168 0.00000 0.02275 0.02296 2.87224 D53 3.02736 -0.00299 0.00000 -0.01346 -0.01352 3.01384 D54 -1.12432 -0.00284 0.00000 -0.01805 -0.01804 -1.14237 D55 0.90755 -0.00326 0.00000 -0.01407 -0.01399 0.89357 D56 0.03600 0.00081 0.00000 0.01263 0.01255 0.04855 D57 -1.95636 -0.00007 0.00000 0.01354 0.01351 -1.94284 D58 2.71152 -0.00651 0.00000 -0.00826 -0.00852 2.70300 D59 1.52895 -0.00320 0.00000 0.00295 0.00291 1.53186 D60 -2.74904 -0.00349 0.00000 -0.00009 -0.00011 -2.74915 D61 -0.58624 -0.00322 0.00000 0.01119 0.01100 -0.57524 D62 -2.99460 0.00267 0.00000 0.01917 0.01889 -2.97570 D63 -0.98940 0.00238 0.00000 0.01613 0.01588 -0.97352 D64 1.17340 0.00265 0.00000 0.02741 0.02699 1.20038 D65 -1.20850 0.00123 0.00000 0.01020 0.01019 -1.19831 D66 0.79670 0.00094 0.00000 0.00715 0.00718 0.80388 D67 2.95949 0.00120 0.00000 0.01844 0.01829 2.97778 D68 1.72246 -0.00042 0.00000 0.02533 0.02535 1.74781 D69 -2.53158 -0.00023 0.00000 0.02013 0.02022 -2.51136 D70 -0.46268 0.00052 0.00000 0.01901 0.01926 -0.44342 D71 -0.00073 0.00001 0.00000 0.00007 0.00007 -0.00066 D72 2.09813 0.00000 0.00000 -0.00931 -0.00936 2.08877 D73 -2.15694 0.00034 0.00000 -0.00914 -0.00929 -2.16623 D74 -2.09965 0.00001 0.00000 0.00941 0.00946 -2.09019 D75 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00076 D76 2.02733 0.00034 0.00000 0.00020 0.00010 2.02743 D77 2.15545 -0.00034 0.00000 0.00923 0.00938 2.16484 D78 -2.02887 -0.00035 0.00000 -0.00015 -0.00005 -2.02892 D79 -0.00076 0.00000 0.00000 0.00002 0.00003 -0.00073 D80 0.50804 -0.00079 0.00000 -0.02369 -0.02382 0.48421 D81 -1.20987 -0.00071 0.00000 -0.02209 -0.02219 -1.23206 D82 -1.72108 0.00040 0.00000 -0.02543 -0.02545 -1.74653 D83 0.46409 -0.00052 0.00000 -0.01908 -0.01933 0.44475 D84 2.53300 0.00023 0.00000 -0.02020 -0.02029 2.51271 D85 -0.50867 0.00079 0.00000 0.02371 0.02384 -0.48483 D86 1.20860 0.00071 0.00000 0.02210 0.02220 1.23080 D87 -0.05718 -0.00152 0.00000 -0.02045 -0.02049 -0.07767 D88 1.98686 0.00038 0.00000 -0.00156 -0.00165 1.98521 D89 -2.08562 -0.00575 0.00000 -0.05532 -0.05564 -2.14126 D90 0.05731 0.00153 0.00000 0.02046 0.02050 0.07781 D91 -1.98669 -0.00038 0.00000 0.00154 0.00163 -1.98506 D92 2.08574 0.00575 0.00000 0.05532 0.05564 2.14137 D93 -0.45618 -0.00258 0.00000 -0.01376 -0.01391 -0.47009 D94 -1.56426 -0.00246 0.00000 -0.00751 -0.00746 -1.57172 D95 1.56468 0.00245 0.00000 0.00743 0.00738 1.57207 D96 0.45661 0.00257 0.00000 0.01369 0.01383 0.47044 D97 -2.58729 -0.00006 0.00000 -0.00318 -0.00327 -2.59057 D98 2.58781 0.00005 0.00000 0.00308 0.00318 2.59099 Item Value Threshold Converged? Maximum Force 0.015322 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121821 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-4.920600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072999 -0.701122 -0.678540 2 6 0 -2.072105 0.704049 -0.677202 3 6 0 -1.134205 1.360264 0.109008 4 6 0 0.689587 0.696843 -1.002597 5 6 0 0.689371 -0.695011 -1.004111 6 6 0 -1.136174 -1.360151 0.106495 7 1 0 -0.997603 2.436110 0.008539 8 1 0 -2.655961 1.248972 -1.414948 9 1 0 -2.657576 -1.243865 -1.417335 10 1 0 0.419784 1.384614 -1.784103 11 1 0 0.418390 -1.381295 -1.786468 12 1 0 -1.000694 -2.435908 0.003656 13 6 0 -0.710296 -0.777483 1.435000 14 1 0 -1.413066 -1.144021 2.201227 15 1 0 0.275331 -1.172350 1.722882 16 6 0 -0.709670 0.774434 1.436609 17 1 0 -1.412723 1.139953 2.203056 18 1 0 0.276068 1.167867 1.726032 19 8 0 1.746470 -1.153894 -0.211954 20 8 0 1.747155 1.153501 -0.209600 21 6 0 2.384170 -0.000932 0.350335 22 1 0 2.236991 -0.002002 1.437233 23 1 0 3.445396 -0.000984 0.067023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405171 0.000000 3 C 2.398099 1.388669 0.000000 4 C 3.113069 2.780805 2.236517 0.000000 5 C 2.781497 3.112875 2.964560 1.391854 0.000000 6 C 1.388611 2.398138 2.720417 2.965588 2.237961 7 H 3.386854 2.150542 1.089128 2.625654 3.698007 8 H 2.164488 1.087244 2.156518 3.415783 3.890901 9 H 1.087253 2.164473 3.381105 3.891254 3.416732 10 H 3.433152 2.810322 2.449356 1.075441 2.237387 11 H 2.810189 3.432448 3.676891 2.237557 1.075407 12 H 2.150515 3.386860 3.799980 3.699152 2.627287 13 C 2.515918 2.917337 2.551062 3.174144 2.813385 14 H 2.987429 3.483540 3.275147 4.251402 3.859540 15 H 3.391686 3.846002 3.317456 3.330724 2.799245 16 C 2.917154 2.515826 1.511937 2.813125 3.173910 17 H 3.482688 2.986752 2.123947 3.859050 4.251096 18 H 3.846193 3.391840 2.154218 2.799692 3.330888 19 O 3.874409 4.271993 3.836964 2.273180 1.398408 20 O 4.272365 3.873939 2.906285 1.398510 2.273136 21 C 4.627657 4.627226 3.780219 2.277921 2.277853 22 H 4.851935 4.851562 3.871035 2.972476 2.972465 23 H 5.612374 5.611930 4.777814 3.037356 3.037215 6 7 8 9 10 6 C 0.000000 7 H 3.800052 0.000000 8 H 3.381134 2.487120 0.000000 9 H 2.156443 4.281454 2.492840 0.000000 10 H 3.678192 2.515591 3.100788 4.063689 0.000000 11 H 2.449576 4.449682 4.063001 3.101083 2.765910 12 H 1.089121 4.872022 4.281436 2.487054 4.450868 13 C 1.511887 3.527679 4.001792 3.485001 4.039105 14 H 2.123979 4.218747 4.510868 3.827893 5.063219 15 H 2.154140 4.192889 4.929630 4.297443 4.342565 16 C 2.550993 2.209855 3.484912 4.001608 3.467128 17 H 3.274533 2.582296 3.827203 4.509931 4.394927 18 H 3.317861 2.486053 4.297573 4.929856 3.519755 19 O 2.907505 4.524012 5.157748 4.566909 3.267379 20 O 3.838221 3.037493 4.566115 5.158260 2.072290 21 C 3.781502 4.182390 5.484652 5.485321 3.214712 22 H 3.872166 4.295131 5.800074 5.800653 3.949930 23 H 4.779087 5.067849 6.401968 6.402683 3.808001 11 12 13 14 15 11 H 0.000000 12 H 2.516059 0.000000 13 C 3.466465 2.209853 0.000000 14 H 4.394570 2.582313 1.102424 0.000000 15 H 3.518474 2.486072 1.100116 1.755078 0.000000 16 C 4.038306 3.527655 1.551918 2.181714 2.200488 17 H 5.062210 4.218283 2.181713 2.283974 2.902901 18 H 4.342366 4.193316 2.200454 2.902380 2.340219 19 O 2.072342 3.039236 2.981584 3.975702 2.430675 20 O 3.267617 4.525484 3.531638 4.591044 3.363084 21 C 3.214906 4.184089 3.369755 4.376238 2.775483 22 H 3.949938 4.296702 3.047601 3.900104 2.302047 23 H 3.808340 5.069574 4.443432 5.428261 3.763414 16 17 18 19 20 16 C 0.000000 17 H 1.102419 0.000000 18 H 1.100107 1.755092 0.000000 19 O 3.531124 4.590698 3.362803 0.000000 20 O 2.981557 3.975666 2.431249 2.307396 0.000000 21 C 3.369426 4.376138 2.775378 1.432534 1.432491 22 H 3.047239 3.900122 2.301568 2.070576 2.070552 23 H 4.443154 5.428231 3.763398 2.072047 2.072048 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.098393 1.826943 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 -2.068427 -0.701380 -0.708846 2 6 0 -2.067659 0.703791 -0.707714 3 6 0 -1.141232 1.360201 0.091824 4 6 0 0.698435 0.696750 -0.993286 5 6 0 0.698346 -0.695104 -0.994587 6 6 0 -1.142960 -1.360215 0.089707 7 1 0 -1.003278 2.436042 -0.006834 8 1 0 -2.640867 1.248555 -1.453880 9 1 0 -2.642259 -1.244283 -1.455901 10 1 0 0.439868 1.384378 -1.778705 11 1 0 0.438716 -1.381531 -1.780659 12 1 0 -1.005931 -2.435977 -0.011002 13 6 0 -0.736310 -0.777308 1.424119 14 1 0 -1.450018 -1.143782 2.180199 15 1 0 0.245097 -1.172054 1.726232 16 6 0 -0.735825 0.774609 1.425496 17 1 0 -1.449874 1.140192 2.181677 18 1 0 0.245612 1.168163 1.729028 19 8 0 1.743957 -1.153783 -0.187210 20 8 0 1.744434 1.153612 -0.185206 21 6 0 2.373403 -0.000684 0.384028 22 1 0 2.210580 -0.001598 1.468693 23 1 0 3.438601 -0.000698 0.116034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063473 1.0591988 0.9899475 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 656.2985619558 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 0.000079 0.006238 -0.000036 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813660 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.008246000 0.006052605 0.001196500 2 6 -0.008265121 -0.006036048 0.001194880 3 6 0.008640461 -0.000584038 -0.003676705 4 6 -0.000811539 0.009536632 0.009128743 5 6 -0.000824392 -0.009568474 0.009104549 6 6 0.008651876 0.000591633 -0.003663300 7 1 -0.002393382 0.000227294 0.000486267 8 1 0.000580590 0.000241125 -0.001146417 9 1 0.000582702 -0.000239382 -0.001145299 10 1 0.001626904 -0.002787588 -0.004251239 11 1 0.001648273 0.002793831 -0.004260261 12 1 -0.002390414 -0.000228986 0.000482799 13 6 -0.000210719 -0.002882471 0.004856739 14 1 0.001507216 0.000583038 -0.001405924 15 1 -0.003324390 -0.000534858 -0.001798034 16 6 -0.000207122 0.002871294 0.004859429 17 1 0.001508156 -0.000580301 -0.001409858 18 1 -0.003322204 0.000544459 -0.001799345 19 8 0.004061937 0.005744792 -0.001391885 20 8 0.004058363 -0.005746316 -0.001405524 21 6 -0.007251345 0.000010860 -0.007834189 22 1 0.003955699 -0.000005215 0.000137416 23 1 0.000424451 -0.000003888 0.003740657 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568474 RMS 0.004101810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753876 RMS 0.001408580 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38803 0.38927 Eigenvalues --- 0.40712 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R6 R12 D42 D40 D46 1 0.55602 0.55549 -0.18269 0.18264 -0.14316 D58 R9 D38 D36 D16 1 0.14310 -0.13455 0.11445 -0.11443 0.11016 RFO step: Lambda0=7.661169912D-04 Lambda=-3.68915968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752693 RMS(Int)= 0.00035365 Iteration 2 RMS(Cart)= 0.00034740 RMS(Int)= 0.00016668 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R2 2.62409 0.00575 0.00000 -0.00471 -0.00483 2.61926 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 2.62420 0.00575 0.00000 -0.00479 -0.00492 2.61928 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 4.22641 0.00084 0.00000 0.12897 0.12911 4.35551 R7 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R8 2.85715 0.00125 0.00000 0.00506 0.00510 2.86225 R9 2.63022 0.00240 0.00000 -0.00819 -0.00776 2.62246 R10 2.03229 0.00090 0.00000 0.00289 0.00289 2.03518 R11 2.64280 -0.00220 0.00000 -0.01152 -0.01151 2.63129 R12 4.22913 0.00084 0.00000 0.12772 0.12785 4.35699 R13 2.03222 0.00090 0.00000 0.00294 0.00294 2.03516 R14 2.64261 -0.00220 0.00000 -0.01139 -0.01138 2.63122 R15 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R16 2.85705 0.00125 0.00000 0.00512 0.00516 2.86222 R17 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R18 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R19 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R20 4.35024 0.00153 0.00000 0.07357 0.07357 4.42381 R21 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R22 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R23 4.34933 0.00153 0.00000 0.07399 0.07398 4.42332 R24 2.70710 -0.00402 0.00000 -0.01497 -0.01509 2.69201 R25 2.70702 -0.00402 0.00000 -0.01493 -0.01505 2.69197 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 A1 2.06420 -0.00014 0.00000 0.00344 0.00331 2.06752 A2 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A3 2.10595 -0.00008 0.00000 -0.00658 -0.00680 2.09915 A4 2.06408 -0.00015 0.00000 0.00349 0.00336 2.06744 A5 2.09464 0.00001 0.00000 -0.00355 -0.00383 2.09080 A6 2.10600 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A7 1.70035 0.00292 0.00000 0.02247 0.02234 1.72269 A8 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A9 2.09865 -0.00030 0.00000 0.00100 0.00123 2.09988 A10 1.71620 0.00019 0.00000 0.01641 0.01663 1.73283 A11 1.66345 -0.00130 0.00000 -0.02548 -0.02544 1.63801 A12 2.01366 0.00020 0.00000 0.00483 0.00493 2.01859 A13 1.87239 -0.00032 0.00000 -0.00658 -0.00657 1.86583 A14 1.53769 0.00143 0.00000 0.00805 0.00755 1.54523 A15 1.81107 0.00233 0.00000 0.03130 0.03123 1.84230 A16 2.26360 -0.00235 0.00000 -0.03642 -0.03625 2.22735 A17 1.90420 -0.00096 0.00000 -0.00058 -0.00082 1.90339 A18 1.97463 0.00161 0.00000 0.02154 0.02106 1.99569 A19 1.87213 -0.00034 0.00000 -0.00647 -0.00645 1.86568 A20 2.26398 -0.00235 0.00000 -0.03666 -0.03648 2.22751 A21 1.90436 -0.00095 0.00000 -0.00068 -0.00092 1.90344 A22 1.53660 0.00145 0.00000 0.00871 0.00822 1.54483 A23 1.81108 0.00233 0.00000 0.03137 0.03130 1.84238 A24 1.97488 0.00161 0.00000 0.02141 0.02091 1.99579 A25 1.69987 0.00291 0.00000 0.02270 0.02258 1.72245 A26 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A27 2.09891 -0.00030 0.00000 0.00088 0.00112 2.10002 A28 1.71654 0.00018 0.00000 0.01637 0.01660 1.73314 A29 1.66267 -0.00129 0.00000 -0.02518 -0.02514 1.63753 A30 2.01373 0.00020 0.00000 0.00480 0.00490 2.01863 A31 1.87867 0.00009 0.00000 -0.00032 -0.00036 1.87831 A32 1.92195 -0.00001 0.00000 -0.00743 -0.00718 1.91477 A33 1.96754 -0.00039 0.00000 -0.00012 -0.00031 1.96723 A34 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A35 1.90924 0.00015 0.00000 -0.00231 -0.00215 1.90709 A36 1.93724 0.00030 0.00000 0.01024 0.01011 1.94735 A37 2.15137 0.00000 0.00000 0.00516 0.00499 2.15636 A38 1.96757 -0.00039 0.00000 -0.00012 -0.00030 1.96727 A39 1.87857 0.00009 0.00000 -0.00033 -0.00036 1.87821 A40 1.92201 -0.00001 0.00000 -0.00740 -0.00715 1.91485 A41 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A42 1.93721 0.00030 0.00000 0.01024 0.01011 1.94731 A43 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A44 2.15152 0.00000 0.00000 0.00507 0.00490 2.15641 A45 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 A46 1.87001 0.00008 0.00000 -0.00302 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90545 -0.00010 0.00000 0.01090 0.01095 1.91640 A49 1.90584 0.00047 0.00000 0.01020 0.01012 1.91596 A50 1.90547 -0.00011 0.00000 0.01088 0.01093 1.91640 A51 1.90589 0.00048 0.00000 0.01017 0.01009 1.91599 A52 1.96627 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A53 1.06652 -0.00019 0.00000 -0.00781 -0.00789 1.05863 A54 1.81090 -0.00015 0.00000 -0.00274 -0.00273 1.80817 A55 1.81128 -0.00015 0.00000 -0.00280 -0.00279 1.80849 D1 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D2 2.93786 -0.00118 0.00000 -0.03719 -0.03735 2.90052 D3 -2.93771 0.00118 0.00000 0.03703 0.03719 -2.90052 D4 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D5 -1.14819 0.00143 0.00000 0.00803 0.00814 -1.14004 D6 -2.96530 -0.00042 0.00000 -0.02238 -0.02209 -2.98739 D7 0.60647 0.00163 0.00000 -0.00751 -0.00739 0.59908 D8 1.78832 0.00025 0.00000 -0.02897 -0.02896 1.75936 D9 -0.02879 -0.00160 0.00000 -0.05938 -0.05920 -0.08799 D10 -2.74021 0.00045 0.00000 -0.04451 -0.04449 -2.78470 D11 1.14876 -0.00144 0.00000 -0.00826 -0.00837 1.14039 D12 2.96574 0.00042 0.00000 0.02206 0.02177 2.98752 D13 -0.60705 -0.00163 0.00000 0.00776 0.00764 -0.59941 D14 -1.78755 -0.00026 0.00000 0.02870 0.02869 -1.75885 D15 0.02943 0.00160 0.00000 0.05902 0.05884 0.08827 D16 2.73983 -0.00045 0.00000 0.04472 0.04470 2.78453 D17 -0.99993 0.00104 0.00000 0.01180 0.01166 -0.98828 D18 1.29028 -0.00100 0.00000 -0.02566 -0.02570 1.26458 D19 -3.01422 0.00118 0.00000 0.00079 0.00087 -3.01335 D20 -3.12690 0.00097 0.00000 0.01422 0.01389 -3.11301 D21 -0.83668 -0.00107 0.00000 -0.02323 -0.02347 -0.86015 D22 1.14200 0.00111 0.00000 0.00321 0.00310 1.14511 D23 1.12033 0.00101 0.00000 0.01172 0.01148 1.13181 D24 -2.87264 -0.00103 0.00000 -0.02574 -0.02588 -2.89852 D25 -0.89396 0.00115 0.00000 0.00071 0.00069 -0.89327 D26 0.57637 0.00147 0.00000 -0.00857 -0.00845 0.56792 D27 -1.53069 0.00146 0.00000 -0.00538 -0.00533 -1.53602 D28 2.75029 0.00157 0.00000 -0.00089 -0.00090 2.74939 D29 -1.20024 -0.00110 0.00000 -0.01958 -0.01936 -1.21960 D30 2.97589 -0.00110 0.00000 -0.01639 -0.01624 2.95965 D31 0.97368 -0.00100 0.00000 -0.01189 -0.01181 0.96187 D32 -2.97762 -0.00069 0.00000 -0.02611 -0.02610 -3.00372 D33 1.19851 -0.00070 0.00000 -0.02292 -0.02298 1.17553 D34 -0.80370 -0.00059 0.00000 -0.01843 -0.01855 -0.82225 D35 0.00020 0.00000 0.00000 -0.00005 -0.00005 0.00015 D36 1.78425 0.00053 0.00000 -0.01211 -0.01208 1.77217 D37 -1.95116 -0.00209 0.00000 -0.03288 -0.03270 -1.98386 D38 -1.78541 -0.00053 0.00000 0.01297 0.01294 -1.77248 D39 -0.00136 0.00001 0.00000 0.00091 0.00091 -0.00045 D40 2.54641 -0.00262 0.00000 -0.01985 -0.01972 2.52670 D41 1.95160 0.00209 0.00000 0.03269 0.03251 1.98412 D42 -2.54753 0.00262 0.00000 0.02063 0.02048 -2.52704 D43 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D44 1.94269 -0.00020 0.00000 -0.01916 -0.01909 1.92360 D45 -0.04893 -0.00057 0.00000 -0.02672 -0.02674 -0.07567 D46 -2.70202 0.00289 0.00000 0.00971 0.01021 -2.69180 D47 0.99948 -0.00104 0.00000 -0.01170 -0.01156 0.98792 D48 3.12646 -0.00097 0.00000 -0.01413 -0.01380 3.11267 D49 -1.12079 -0.00101 0.00000 -0.01161 -0.01138 -1.13217 D50 -1.29068 0.00100 0.00000 0.02571 0.02576 -1.26492 D51 0.83631 0.00107 0.00000 0.02328 0.02352 0.85982 D52 2.87224 0.00103 0.00000 0.02580 0.02594 2.89818 D53 3.01384 -0.00118 0.00000 -0.00073 -0.00082 3.01302 D54 -1.14237 -0.00111 0.00000 -0.00316 -0.00305 -1.14542 D55 0.89357 -0.00115 0.00000 -0.00064 -0.00063 0.89293 D56 0.04855 0.00057 0.00000 0.02694 0.02696 0.07550 D57 -1.94284 0.00021 0.00000 0.01926 0.01918 -1.92366 D58 2.70300 -0.00289 0.00000 -0.01034 -0.01086 2.69214 D59 1.53186 -0.00147 0.00000 0.00501 0.00496 1.53682 D60 -2.74915 -0.00157 0.00000 0.00053 0.00054 -2.74860 D61 -0.57524 -0.00147 0.00000 0.00819 0.00807 -0.56717 D62 -2.97570 0.00111 0.00000 0.01645 0.01631 -2.95940 D63 -0.97352 0.00100 0.00000 0.01197 0.01189 -0.96163 D64 1.20038 0.00110 0.00000 0.01963 0.01942 1.21980 D65 -1.19831 0.00070 0.00000 0.02308 0.02315 -1.17516 D66 0.80388 0.00059 0.00000 0.01860 0.01873 0.82260 D67 2.97778 0.00069 0.00000 0.02627 0.02626 3.00403 D68 1.74781 0.00016 0.00000 0.02712 0.02716 1.77497 D69 -2.51136 0.00020 0.00000 0.02290 0.02301 -2.48835 D70 -0.44342 0.00046 0.00000 0.02531 0.02554 -0.41788 D71 -0.00066 0.00000 0.00000 0.00022 0.00022 -0.00044 D72 2.08877 -0.00003 0.00000 -0.00186 -0.00190 2.08686 D73 -2.16623 0.00007 0.00000 0.00221 0.00213 -2.16411 D74 -2.09019 0.00004 0.00000 0.00228 0.00233 -2.08786 D75 -0.00076 0.00000 0.00000 0.00021 0.00021 -0.00055 D76 2.02743 0.00011 0.00000 0.00428 0.00424 2.03167 D77 2.16484 -0.00007 0.00000 -0.00181 -0.00172 2.16312 D78 -2.02892 -0.00011 0.00000 -0.00389 -0.00385 -2.03276 D79 -0.00073 0.00000 0.00000 0.00018 0.00018 -0.00055 D80 0.48421 -0.00060 0.00000 -0.03141 -0.03140 0.45281 D81 -1.23206 -0.00048 0.00000 -0.02831 -0.02831 -1.26036 D82 -1.74653 -0.00017 0.00000 -0.02754 -0.02757 -1.77410 D83 0.44475 -0.00046 0.00000 -0.02570 -0.02593 0.41883 D84 2.51271 -0.00020 0.00000 -0.02331 -0.02342 2.48929 D85 -0.48483 0.00060 0.00000 0.03159 0.03158 -0.45325 D86 1.23080 0.00048 0.00000 0.02859 0.02859 1.25939 D87 -0.07767 -0.00102 0.00000 -0.04308 -0.04325 -0.12091 D88 1.98521 -0.00028 0.00000 -0.02242 -0.02244 1.96277 D89 -2.14126 -0.00278 0.00000 -0.06252 -0.06259 -2.20385 D90 0.07781 0.00102 0.00000 0.04299 0.04316 0.12098 D91 -1.98506 0.00027 0.00000 0.02233 0.02235 -1.96271 D92 2.14137 0.00278 0.00000 0.06246 0.06252 2.20390 D93 -0.47009 -0.00106 0.00000 -0.01269 -0.01273 -0.48283 D94 -1.57172 -0.00082 0.00000 -0.00374 -0.00371 -1.57543 D95 1.57207 0.00081 0.00000 0.00360 0.00358 1.57565 D96 0.47044 0.00105 0.00000 0.01256 0.01261 0.48304 D97 -2.59057 -0.00012 0.00000 -0.00457 -0.00460 -2.59517 D98 2.59099 0.00012 0.00000 0.00439 0.00442 2.59541 Item Value Threshold Converged? Maximum Force 0.005754 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118198 0.001800 NO RMS Displacement 0.027485 0.001200 NO Predicted change in Energy=-1.624447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111983 -0.702047 -0.659204 2 6 0 -2.111221 0.705008 -0.657797 3 6 0 -1.169228 1.364152 0.116381 4 6 0 0.731593 0.694665 -1.002074 5 6 0 0.731244 -0.693081 -1.003519 6 6 0 -1.170809 -1.363845 0.113685 7 1 0 -1.060150 2.443208 0.017892 8 1 0 -2.676403 1.246811 -1.413657 9 1 0 -2.677810 -1.241719 -1.416107 10 1 0 0.455561 1.352947 -1.808505 11 1 0 0.454553 -1.349672 -1.811094 12 1 0 -1.062875 -2.442804 0.012903 13 6 0 -0.721488 -0.780567 1.437305 14 1 0 -1.410981 -1.143751 2.212014 15 1 0 0.261539 -1.184092 1.704228 16 6 0 -0.720920 0.777687 1.438956 17 1 0 -1.410577 1.139727 2.214054 18 1 0 0.262266 1.179892 1.707275 19 8 0 1.797487 -1.148821 -0.232702 20 8 0 1.798187 1.148210 -0.230390 21 6 0 2.415305 -0.001058 0.342000 22 1 0 2.263401 -0.002103 1.429220 23 1 0 3.488952 -0.001161 0.109373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407056 0.000000 3 C 2.399896 1.386064 0.000000 4 C 3.186579 2.863603 2.304837 0.000000 5 C 2.864014 3.186500 3.016319 1.387746 0.000000 6 C 1.386053 2.399940 2.727999 3.016872 2.305619 7 H 3.384884 2.140711 1.089017 2.703345 3.753489 8 H 2.164675 1.088258 2.150898 3.476881 3.942519 9 H 1.088260 2.164672 3.378595 3.942719 3.477483 10 H 3.483701 2.886576 2.518978 1.076968 2.215905 11 H 2.886758 3.483532 3.703601 2.215982 1.076962 12 H 2.140699 3.384907 3.809847 3.754198 2.704351 13 C 2.516941 2.920231 2.558346 3.199737 2.841779 14 H 2.988378 3.484834 3.277149 4.277939 3.889973 15 H 3.384048 3.844197 3.325944 3.327874 2.791704 16 C 2.920093 2.516862 1.514637 2.841710 3.199629 17 H 3.484209 2.987877 2.123404 3.889787 4.277775 18 H 3.844343 3.384158 2.148039 2.792182 3.328118 19 O 3.957962 4.346883 3.903625 2.264179 1.392384 20 O 4.347040 3.957597 2.995401 1.392416 2.264166 21 C 4.689364 4.689090 3.842340 2.263946 2.263930 22 H 4.898512 4.898262 3.920860 2.956876 2.956886 23 H 5.696703 5.696417 4.854150 3.053280 3.053234 6 7 8 9 10 6 C 0.000000 7 H 3.809865 0.000000 8 H 3.378626 2.468394 0.000000 9 H 2.150867 4.272220 2.488532 0.000000 10 H 3.704167 2.611853 3.158539 4.087087 0.000000 11 H 2.519281 4.474981 4.086877 3.159014 2.702620 12 H 1.089018 4.886016 4.272214 2.468338 4.475590 13 C 1.514620 3.538665 4.007486 3.490246 4.058646 14 H 2.123467 4.219423 4.523448 3.844180 5.087441 15 H 2.147967 4.212825 4.925647 4.287142 4.337454 16 C 2.558301 2.215504 3.490185 4.007344 3.501576 17 H 3.276723 2.577787 3.843705 4.522746 4.439472 18 H 3.326234 2.489732 4.287245 4.925826 3.525340 19 O 2.996164 4.596908 5.210509 4.630050 3.246963 20 O 3.904324 3.147817 4.629449 5.210781 2.082069 21 C 3.843115 4.261253 5.528562 5.529015 3.209143 22 H 3.921578 4.360893 5.834672 5.835075 3.948077 23 H 4.854926 5.165040 6.472145 6.472637 3.835796 11 12 13 14 15 11 H 0.000000 12 H 2.612373 0.000000 13 C 3.501292 2.215513 0.000000 14 H 4.439372 2.577752 1.098854 0.000000 15 H 3.524508 2.489781 1.095638 1.748370 0.000000 16 C 4.058352 3.538661 1.558255 2.183055 2.210017 17 H 5.087006 4.219063 2.183051 2.283480 2.907925 18 H 4.337578 4.213172 2.209990 2.907548 2.363986 19 O 2.082099 3.149029 3.044629 4.033724 2.472261 20 O 3.247059 4.597853 3.584710 4.638662 3.397597 21 C 3.209225 4.262414 3.412740 4.409441 2.809616 22 H 3.948102 4.362005 3.084741 3.926475 2.340978 23 H 3.835917 5.166242 4.483155 5.453069 3.789338 16 17 18 19 20 16 C 0.000000 17 H 1.098852 0.000000 18 H 1.095636 1.748383 0.000000 19 O 3.584445 4.638506 3.397546 0.000000 20 O 3.044651 4.033799 2.472771 2.297033 0.000000 21 C 3.412575 4.409461 2.809661 1.424550 1.424529 22 H 3.084532 3.926557 2.340719 2.072203 2.072185 23 H 4.483014 5.453135 3.789416 2.072485 2.072482 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098559 1.801103 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 -2.103824 -0.702812 -0.716801 2 6 0 -2.103374 0.704244 -0.716123 3 6 0 -1.183062 1.363993 0.083209 4 6 0 0.747803 0.694313 -0.982419 5 6 0 0.747764 -0.693433 -0.983135 6 6 0 -1.184039 -1.364006 0.081922 7 1 0 -1.071539 2.443019 -0.012831 8 1 0 -2.647751 1.245530 -1.487465 9 1 0 -2.648607 -1.243001 -1.488628 10 1 0 0.493829 1.352113 -1.796457 11 1 0 0.493418 -1.350507 -1.797634 12 1 0 -1.073175 -2.442996 -0.015291 13 6 0 -0.771244 -0.779937 1.417039 14 1 0 -1.481623 -1.142858 2.172771 15 1 0 0.204183 -1.183116 1.710995 16 6 0 -0.771025 0.778318 1.417876 17 1 0 -1.481719 1.140622 2.173605 18 1 0 0.204367 1.180869 1.712803 19 8 0 1.792588 -1.148545 -0.183166 20 8 0 1.792777 1.148488 -0.182059 21 6 0 2.394214 -0.000349 0.407627 22 1 0 2.212595 -0.000854 1.490280 23 1 0 3.473828 -0.000350 0.204488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097721 1.0247821 0.9593671 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 652.1154979377 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 0.000191 0.005304 -0.000054 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546880 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.001315273 0.000250402 0.000000808 2 6 -0.001323330 -0.000252795 -0.000005352 3 6 0.000992172 0.000064241 -0.000511311 4 6 -0.000534118 0.001375042 0.001110879 5 6 -0.000532350 -0.001385165 0.001101926 6 6 0.000988013 -0.000052715 -0.000511835 7 1 -0.000299141 0.000082248 0.000330263 8 1 -0.000002495 -0.000008934 -0.000052914 9 1 -0.000001280 0.000009026 -0.000053893 10 1 0.000288212 -0.000355706 -0.000553083 11 1 0.000293651 0.000358133 -0.000552049 12 1 -0.000294832 -0.000081639 0.000327917 13 6 -0.000471352 0.000034340 0.000446189 14 1 0.000003884 0.000012435 0.000041436 15 1 -0.000231541 -0.000221069 -0.000407525 16 6 -0.000469681 -0.000037709 0.000449924 17 1 0.000006124 -0.000012661 0.000042358 18 1 -0.000232821 0.000224833 -0.000411492 19 8 0.001348302 0.000041807 -0.000355446 20 8 0.001352423 -0.000041142 -0.000356466 21 6 0.000131917 0.000000387 -0.000640578 22 1 0.000253985 -0.000002881 0.000344933 23 1 0.000049533 -0.000000476 0.000215310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385165 RMS 0.000542797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015502 RMS 0.000248788 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 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18889 0.23043 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30982 0.32069 0.33289 0.33977 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38926 Eigenvalues --- 0.40704 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R6 R12 D42 D40 D58 1 0.55822 0.55790 -0.18006 0.17992 0.14548 D46 R9 D36 D38 D7 1 -0.14542 -0.13255 -0.11211 0.11201 -0.10535 RFO step: Lambda0=3.107766871D-06 Lambda=-2.23572135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856923 RMS(Int)= 0.00007660 Iteration 2 RMS(Cart)= 0.00006857 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61926 0.00101 0.00000 0.00051 0.00050 2.61976 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 4.35551 0.00064 0.00000 0.02448 0.02451 4.38002 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R8 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R9 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R10 2.03518 0.00012 0.00000 0.00056 0.00056 2.03574 R11 2.63129 0.00053 0.00000 0.00094 0.00101 2.63229 R12 4.35699 0.00064 0.00000 0.02235 0.02237 4.37936 R13 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R14 2.63122 0.00052 0.00000 0.00112 0.00118 2.63241 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 2.86222 0.00009 0.00000 0.00078 0.00075 2.86296 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42381 0.00052 0.00000 -0.00035 -0.00036 4.42344 R21 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R22 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R23 4.42332 0.00052 0.00000 -0.00004 -0.00005 4.42327 R24 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69273 R25 2.69197 -0.00013 0.00000 0.00083 0.00080 2.69277 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.06752 -0.00010 0.00000 0.00019 0.00019 2.06771 A2 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09016 A3 2.09915 0.00007 0.00000 0.00012 0.00013 2.09927 A4 2.06744 -0.00011 0.00000 0.00033 0.00033 2.06777 A5 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A6 2.09918 0.00008 0.00000 0.00006 0.00006 2.09925 A7 1.72269 0.00058 0.00000 0.00418 0.00419 1.72688 A8 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A9 2.09988 -0.00011 0.00000 -0.00050 -0.00050 2.09938 A10 1.73283 0.00002 0.00000 0.00639 0.00638 1.73921 A11 1.63801 -0.00025 0.00000 -0.00389 -0.00391 1.63410 A12 2.01859 0.00000 0.00000 -0.00178 -0.00177 2.01682 A13 1.86583 -0.00010 0.00000 -0.00162 -0.00163 1.86420 A14 1.54523 0.00015 0.00000 -0.00036 -0.00040 1.54483 A15 1.84230 0.00054 0.00000 0.01944 0.01948 1.86178 A16 2.22735 -0.00024 0.00000 -0.00778 -0.00778 2.21957 A17 1.90339 -0.00017 0.00000 -0.00073 -0.00083 1.90256 A18 1.99569 0.00010 0.00000 -0.00069 -0.00075 1.99494 A19 1.86568 -0.00011 0.00000 -0.00127 -0.00127 1.86441 A20 2.22751 -0.00024 0.00000 -0.00811 -0.00811 2.21940 A21 1.90344 -0.00017 0.00000 -0.00088 -0.00100 1.90244 A22 1.54483 0.00016 0.00000 0.00036 0.00033 1.54515 A23 1.84238 0.00054 0.00000 0.01948 0.01951 1.86189 A24 1.99579 0.00010 0.00000 -0.00089 -0.00096 1.99482 A25 1.72245 0.00058 0.00000 0.00458 0.00460 1.72705 A26 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08074 A27 2.10002 -0.00011 0.00000 -0.00072 -0.00073 2.09930 A28 1.73314 0.00002 0.00000 0.00622 0.00622 1.73936 A29 1.63753 -0.00025 0.00000 -0.00332 -0.00334 1.63419 A30 2.01863 0.00000 0.00000 -0.00187 -0.00187 2.01676 A31 1.87831 -0.00003 0.00000 0.00152 0.00154 1.87985 A32 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A33 1.96723 0.00007 0.00000 0.00052 0.00052 1.96776 A34 1.84366 0.00003 0.00000 0.00030 0.00031 1.84397 A35 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A36 1.94735 -0.00006 0.00000 0.00250 0.00251 1.94986 A37 2.15636 0.00021 0.00000 -0.00160 -0.00162 2.15473 A38 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A39 1.87821 -0.00003 0.00000 0.00165 0.00167 1.87987 A40 1.91485 0.00000 0.00000 -0.00496 -0.00498 1.90987 A41 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A42 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A43 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A44 2.15641 0.00021 0.00000 -0.00157 -0.00160 2.15481 A45 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A46 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91640 -0.00023 0.00000 0.00261 0.00272 1.91912 A49 1.91596 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A50 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91908 A51 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91578 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05863 -0.00018 0.00000 0.00265 0.00264 1.06127 A54 1.80817 0.00013 0.00000 0.01446 0.01442 1.82259 A55 1.80849 0.00013 0.00000 0.01417 0.01413 1.82262 D1 0.00007 0.00000 0.00000 -0.00023 -0.00023 -0.00016 D2 2.90052 -0.00009 0.00000 -0.00138 -0.00138 2.89913 D3 -2.90052 0.00009 0.00000 0.00120 0.00120 -2.89932 D4 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D5 -1.14004 0.00022 0.00000 0.00115 0.00116 -1.13888 D6 -2.98739 -0.00015 0.00000 -0.00890 -0.00890 -2.99629 D7 0.59908 0.00025 0.00000 -0.00013 -0.00014 0.59894 D8 1.75936 0.00012 0.00000 -0.00039 -0.00039 1.75897 D9 -0.08799 -0.00025 0.00000 -0.01045 -0.01044 -0.09843 D10 -2.78470 0.00015 0.00000 -0.00168 -0.00169 -2.78639 D11 1.14039 -0.00022 0.00000 -0.00141 -0.00141 1.13898 D12 2.98752 0.00015 0.00000 0.00860 0.00860 2.99612 D13 -0.59941 -0.00025 0.00000 0.00075 0.00076 -0.59865 D14 -1.75885 -0.00012 0.00000 -0.00015 -0.00016 -1.75901 D15 0.08827 0.00025 0.00000 0.00986 0.00985 0.09812 D16 2.78453 -0.00015 0.00000 0.00200 0.00201 2.78654 D17 -0.98828 0.00011 0.00000 0.00191 0.00192 -0.98636 D18 1.26458 -0.00010 0.00000 -0.00687 -0.00687 1.25771 D19 -3.01335 0.00010 0.00000 -0.00573 -0.00572 -3.01907 D20 -3.11301 -0.00001 0.00000 -0.00040 -0.00042 -3.11342 D21 -0.86015 -0.00022 0.00000 -0.00918 -0.00920 -0.86935 D22 1.14511 -0.00002 0.00000 -0.00805 -0.00805 1.13706 D23 1.13181 0.00004 0.00000 0.00127 0.00126 1.13306 D24 -2.89852 -0.00017 0.00000 -0.00752 -0.00753 -2.90605 D25 -0.89327 0.00003 0.00000 -0.00638 -0.00638 -0.89964 D26 0.56792 0.00028 0.00000 -0.00087 -0.00088 0.56704 D27 -1.53602 0.00027 0.00000 -0.00233 -0.00233 -1.53835 D28 2.74939 0.00025 0.00000 -0.00098 -0.00099 2.74840 D29 -1.21960 -0.00022 0.00000 -0.00329 -0.00330 -1.22290 D30 2.95965 -0.00023 0.00000 -0.00475 -0.00476 2.95489 D31 0.96187 -0.00025 0.00000 -0.00340 -0.00342 0.95845 D32 -3.00372 -0.00011 0.00000 -0.00819 -0.00819 -3.01191 D33 1.17553 -0.00013 0.00000 -0.00965 -0.00965 1.16588 D34 -0.82225 -0.00014 0.00000 -0.00830 -0.00830 -0.83055 D35 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D36 1.77217 0.00001 0.00000 -0.00449 -0.00450 1.76767 D37 -1.98386 -0.00049 0.00000 -0.02169 -0.02170 -2.00556 D38 -1.77248 -0.00001 0.00000 0.00539 0.00540 -1.76707 D39 -0.00045 0.00000 0.00000 0.00101 0.00101 0.00056 D40 2.52670 -0.00050 0.00000 -0.01619 -0.01619 2.51051 D41 1.98412 0.00049 0.00000 0.02133 0.02134 2.00546 D42 -2.52704 0.00050 0.00000 0.01695 0.01695 -2.51010 D43 0.00010 0.00000 0.00000 -0.00025 -0.00025 -0.00015 D44 1.92360 -0.00006 0.00000 -0.01616 -0.01610 1.90750 D45 -0.07567 -0.00013 0.00000 -0.02381 -0.02382 -0.09949 D46 -2.69180 0.00041 0.00000 -0.00743 -0.00739 -2.69920 D47 0.98792 -0.00011 0.00000 -0.00163 -0.00164 0.98628 D48 3.11267 0.00001 0.00000 0.00072 0.00073 3.11340 D49 -1.13217 -0.00004 0.00000 -0.00095 -0.00094 -1.13310 D50 -1.26492 0.00010 0.00000 0.00715 0.00715 -1.25777 D51 0.85982 0.00022 0.00000 0.00950 0.00952 0.86935 D52 2.89818 0.00017 0.00000 0.00784 0.00785 2.90603 D53 3.01302 -0.00010 0.00000 0.00601 0.00599 3.01901 D54 -1.14542 0.00002 0.00000 0.00836 0.00836 -1.13706 D55 0.89293 -0.00003 0.00000 0.00670 0.00669 0.89963 D56 0.07550 0.00013 0.00000 0.02421 0.02422 0.09972 D57 -1.92366 0.00006 0.00000 0.01621 0.01616 -1.90750 D58 2.69214 -0.00041 0.00000 0.00670 0.00667 2.69880 D59 1.53682 -0.00027 0.00000 0.00127 0.00128 1.53809 D60 -2.74860 -0.00025 0.00000 -0.00006 -0.00005 -2.74865 D61 -0.56717 -0.00029 0.00000 -0.00013 -0.00013 -0.56730 D62 -2.95940 0.00023 0.00000 0.00448 0.00449 -2.95491 D63 -0.96163 0.00025 0.00000 0.00315 0.00316 -0.95847 D64 1.21980 0.00022 0.00000 0.00307 0.00309 1.22288 D65 -1.17516 0.00012 0.00000 0.00946 0.00946 -1.16570 D66 0.82260 0.00014 0.00000 0.00813 0.00813 0.83074 D67 3.00403 0.00011 0.00000 0.00806 0.00805 3.01209 D68 1.77497 0.00015 0.00000 0.00439 0.00436 1.77933 D69 -2.48835 0.00013 0.00000 0.00397 0.00395 -2.48441 D70 -0.41788 0.00011 0.00000 0.00554 0.00552 -0.41236 D71 -0.00044 0.00000 0.00000 0.00056 0.00056 0.00012 D72 2.08686 0.00000 0.00000 0.00297 0.00299 2.08985 D73 -2.16411 0.00000 0.00000 0.00480 0.00482 -2.15928 D74 -2.08786 0.00000 0.00000 -0.00172 -0.00174 -2.08959 D75 -0.00055 0.00000 0.00000 0.00069 0.00069 0.00014 D76 2.03167 0.00000 0.00000 0.00251 0.00253 2.03419 D77 2.16312 0.00000 0.00000 -0.00358 -0.00361 2.15951 D78 -2.03276 0.00000 0.00000 -0.00117 -0.00118 -2.03395 D79 -0.00055 0.00000 0.00000 0.00065 0.00065 0.00011 D80 0.45281 -0.00014 0.00000 -0.00652 -0.00649 0.44632 D81 -1.26036 -0.00019 0.00000 -0.01567 -0.01568 -1.27604 D82 -1.77410 -0.00016 0.00000 -0.00540 -0.00536 -1.77946 D83 0.41883 -0.00011 0.00000 -0.00662 -0.00660 0.41223 D84 2.48929 -0.00013 0.00000 -0.00506 -0.00504 2.48425 D85 -0.45325 0.00014 0.00000 0.00701 0.00699 -0.44626 D86 1.25939 0.00019 0.00000 0.01665 0.01666 1.27605 D87 -0.12091 -0.00025 0.00000 -0.03850 -0.03853 -0.15944 D88 1.96277 -0.00043 0.00000 -0.03492 -0.03488 1.92789 D89 -2.20385 -0.00038 0.00000 -0.03713 -0.03708 -2.24092 D90 0.12098 0.00025 0.00000 0.03835 0.03837 0.15935 D91 -1.96271 0.00043 0.00000 0.03475 0.03471 -1.92800 D92 2.20390 0.00038 0.00000 0.03701 0.03696 2.24085 D93 -0.48283 -0.00017 0.00000 0.00286 0.00300 -0.47983 D94 -1.57543 -0.00002 0.00000 -0.00411 -0.00411 -1.57953 D95 1.57565 0.00002 0.00000 0.00394 0.00394 1.57958 D96 0.48304 0.00017 0.00000 -0.00303 -0.00317 0.47988 D97 -2.59517 -0.00007 0.00000 0.00336 0.00342 -2.59175 D98 2.59541 0.00007 0.00000 -0.00361 -0.00368 2.59173 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043434 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.120947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119327 -0.702591 -0.656841 2 6 0 -2.118789 0.705460 -0.655346 3 6 0 -1.176220 1.365215 0.118007 4 6 0 0.740222 0.695117 -1.000226 5 6 0 0.739599 -0.693714 -1.001595 6 6 0 -1.177084 -1.364647 0.115002 7 1 0 -1.073786 2.445428 0.024624 8 1 0 -2.684112 1.246637 -1.411630 9 1 0 -2.685078 -1.241734 -1.414252 10 1 0 0.461098 1.346934 -1.811227 11 1 0 0.460306 -1.343543 -1.814151 12 1 0 -1.075575 -2.444759 0.019441 13 6 0 -0.726686 -0.780507 1.438328 14 1 0 -1.413813 -1.143756 2.215196 15 1 0 0.256555 -1.186541 1.700064 16 6 0 -0.726109 0.777917 1.440004 17 1 0 -1.412865 1.139996 2.217752 18 1 0 0.257466 1.182666 1.702508 19 8 0 1.820340 -1.148504 -0.249502 20 8 0 1.821171 1.147582 -0.247143 21 6 0 2.426976 -0.001294 0.339003 22 1 0 2.256796 -0.002327 1.424468 23 1 0 3.504558 -0.001450 0.127750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401180 1.386285 0.000000 4 C 3.201331 2.879756 2.317806 0.000000 5 C 2.879651 3.201243 3.027055 1.388832 0.000000 6 C 1.386319 2.401164 2.729864 3.026949 2.317458 7 H 3.386381 2.140533 1.089070 2.721127 3.767719 8 H 2.165221 1.088314 2.151183 3.492777 3.956626 9 H 1.088311 2.165222 3.379446 3.956702 3.492709 10 H 3.491670 2.898857 2.530433 1.077265 2.212987 11 H 2.899084 3.491844 3.707940 2.212908 1.077279 12 H 2.140542 3.386371 3.812577 3.767713 2.720942 13 C 2.516993 2.920534 2.559190 3.205593 2.847937 14 H 2.990146 3.486632 3.278657 4.284887 3.897110 15 H 3.381423 3.843160 3.326741 3.326580 2.788399 16 C 2.920569 2.517002 1.514990 2.848105 3.205527 17 H 3.486761 2.990291 2.125007 3.897317 4.284832 18 H 3.843158 3.381388 2.144627 2.788463 3.326474 19 O 3.985691 4.372485 3.928514 2.264769 1.393011 20 O 4.372473 3.985648 3.027384 1.392949 2.264811 21 C 4.706632 4.706613 3.859949 2.263550 2.263601 22 H 4.896189 4.896155 3.919517 2.943733 2.943754 23 H 5.721474 5.721450 4.876223 3.065793 3.065885 6 7 8 9 10 6 C 0.000000 7 H 3.812546 0.000000 8 H 3.379429 2.468416 0.000000 9 H 2.151226 4.273382 2.488373 0.000000 10 H 3.707651 2.633042 3.172080 4.093558 0.000000 11 H 2.530439 4.482280 4.093705 3.172337 2.690479 12 H 1.089072 4.890190 4.273378 2.468449 4.482147 13 C 1.515015 3.539166 4.007879 3.490737 4.061582 14 H 2.125005 4.218586 4.525650 3.846896 5.092241 15 H 2.144636 4.215223 4.924481 4.284299 4.334685 16 C 2.559216 2.214672 3.490744 4.007909 3.507670 17 H 3.278778 2.574672 3.847058 4.525773 4.448285 18 H 3.326696 2.486382 4.284253 4.924477 3.523462 19 O 3.027232 4.622495 5.232335 4.654473 3.242489 20 O 3.928355 3.184186 4.654398 5.232328 2.082282 21 C 3.859812 4.282595 5.544841 5.544879 3.210277 22 H 3.919457 4.363926 5.832318 5.832373 3.938878 23 H 4.876088 5.192213 6.498234 6.498282 3.852326 11 12 13 14 15 11 H 0.000000 12 H 2.633185 0.000000 13 C 3.507788 2.214656 0.000000 14 H 4.448356 2.574559 1.098917 0.000000 15 H 3.523616 2.486399 1.095505 1.748520 0.000000 16 C 4.061736 3.539176 1.558425 2.183275 2.211867 17 H 5.092443 4.218626 2.183271 2.283754 2.909938 18 H 4.334716 4.215202 2.211875 2.910028 2.369208 19 O 2.082272 3.184169 3.077586 4.066264 2.499535 20 O 3.242402 4.622458 3.612466 4.666740 3.418738 21 C 3.210217 4.282582 3.429470 4.424588 2.822768 22 H 3.938895 4.363975 3.083329 3.924472 2.340786 23 H 3.852228 5.192216 4.497551 5.463759 3.798175 16 17 18 19 20 16 C 0.000000 17 H 1.098921 0.000000 18 H 1.095513 1.748514 0.000000 19 O 3.612469 4.666711 3.418665 0.000000 20 O 3.077621 4.066295 2.499509 2.296087 0.000000 21 C 3.429477 4.424547 2.822708 1.424933 1.424950 22 H 3.083301 3.924361 2.340691 2.075185 2.075174 23 H 4.497551 5.463703 3.798105 2.072352 2.072344 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098094 1.799552 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 -2.110575 -0.704089 -0.723606 2 6 0 -2.110575 0.703964 -0.723679 3 6 0 -1.194132 1.364941 0.079456 4 6 0 0.758220 0.694333 -0.974504 5 6 0 0.758124 -0.694499 -0.974329 6 6 0 -1.193949 -1.364922 0.079499 7 1 0 -1.089062 2.445089 -0.011729 8 1 0 -2.650953 1.244081 -1.498723 9 1 0 -2.650969 -1.244292 -1.498574 10 1 0 0.505646 1.345139 -1.794965 11 1 0 0.505882 -1.345340 -1.794884 12 1 0 -1.088984 -2.445101 -0.011463 13 6 0 -0.787440 -0.779136 1.416239 14 1 0 -1.499574 -1.141783 2.170539 15 1 0 0.186819 -1.184501 1.710569 16 6 0 -0.787459 0.779289 1.416178 17 1 0 -1.499503 1.141971 2.170553 18 1 0 0.186827 1.184707 1.710374 19 8 0 1.813750 -1.148036 -0.186651 20 8 0 1.813707 1.148051 -0.186852 21 6 0 2.400341 0.000061 0.420159 22 1 0 2.194618 0.000172 1.499453 23 1 0 3.484277 0.000083 0.244396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093591 1.0139426 0.9497322 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 650.6370530077 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 0.000299 0.002109 -0.000069 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665601 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000049988 -0.000065591 0.000007523 2 6 0.000030446 0.000061908 0.000005956 3 6 -0.000342606 -0.000041104 -0.000029822 4 6 0.000266212 -0.000243870 0.000059528 5 6 0.000298328 0.000242521 0.000045588 6 6 -0.000361614 0.000050507 -0.000022028 7 1 0.000030925 -0.000005465 0.000014200 8 1 -0.000016314 0.000006838 0.000025110 9 1 -0.000015352 -0.000007664 0.000024134 10 1 -0.000046921 0.000006132 0.000042337 11 1 -0.000055658 -0.000006694 0.000049616 12 1 0.000038095 0.000006641 0.000008659 13 6 -0.000000046 0.000013399 0.000012169 14 1 -0.000023874 0.000003360 -0.000047882 15 1 0.000011540 0.000088693 0.000077974 16 6 0.000001037 -0.000015103 0.000018881 17 1 -0.000023319 -0.000003080 -0.000048694 18 1 0.000008004 -0.000089714 0.000075314 19 8 0.000158511 0.000156975 0.000211171 20 8 0.000167372 -0.000156792 0.000208430 21 6 0.000090246 -0.000000397 -0.000598371 22 1 -0.000194750 -0.000000107 -0.000111119 23 1 -0.000070251 -0.000001393 -0.000028674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598371 RMS 0.000132458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322081 RMS 0.000061715 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 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 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28222 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33283 0.33972 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38925 Eigenvalues --- 0.40701 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R6 R12 D40 D42 D46 1 0.56382 0.56283 0.17305 -0.17298 -0.14707 D58 R9 D38 D36 D13 1 0.14697 -0.13291 0.11397 -0.11386 0.10527 RFO step: Lambda0=2.371014439D-06 Lambda=-7.92919204D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185992 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61976 -0.00007 0.00000 0.00032 0.00032 2.62009 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 2.61970 -0.00006 0.00000 0.00052 0.00052 2.62022 R5 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R6 4.38002 0.00024 0.00000 -0.00385 -0.00385 4.37617 R7 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R8 2.86292 -0.00003 0.00000 0.00034 0.00034 2.86326 R9 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R10 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03580 R11 2.63229 -0.00001 0.00000 0.00000 0.00001 2.63230 R12 4.37936 0.00023 0.00000 -0.00090 -0.00090 4.37846 R13 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R14 2.63241 -0.00001 0.00000 -0.00034 -0.00034 2.63207 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 2.86296 -0.00004 0.00000 0.00020 0.00020 2.86316 R17 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R18 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42344 0.00003 0.00000 0.01152 0.01152 4.43497 R21 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R22 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R23 4.42327 0.00003 0.00000 0.01167 0.01167 4.43494 R24 2.69273 -0.00032 0.00000 -0.00107 -0.00107 2.69167 R25 2.69277 -0.00032 0.00000 -0.00117 -0.00117 2.69160 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06771 -0.00002 0.00000 -0.00011 -0.00011 2.06760 A2 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A3 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A4 2.06777 -0.00002 0.00000 -0.00033 -0.00033 2.06744 A5 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A6 2.09925 0.00001 0.00000 0.00014 0.00014 2.09938 A7 1.72688 0.00007 0.00000 0.00076 0.00076 1.72764 A8 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A9 2.09938 0.00002 0.00000 -0.00048 -0.00048 2.09890 A10 1.73921 -0.00002 0.00000 0.00053 0.00053 1.73974 A11 1.63410 -0.00007 0.00000 0.00114 0.00114 1.63524 A12 2.01682 -0.00001 0.00000 -0.00049 -0.00049 2.01633 A13 1.86420 -0.00001 0.00000 0.00030 0.00030 1.86451 A14 1.54483 -0.00007 0.00000 0.00020 0.00020 1.54504 A15 1.86178 0.00011 0.00000 0.00310 0.00310 1.86488 A16 2.21957 0.00003 0.00000 -0.00128 -0.00128 2.21829 A17 1.90256 -0.00002 0.00000 -0.00043 -0.00044 1.90212 A18 1.99494 -0.00001 0.00000 -0.00032 -0.00033 1.99461 A19 1.86441 -0.00002 0.00000 -0.00040 -0.00040 1.86400 A20 2.21940 0.00003 0.00000 -0.00075 -0.00075 2.21865 A21 1.90244 -0.00002 0.00000 -0.00009 -0.00009 1.90236 A22 1.54515 -0.00007 0.00000 -0.00084 -0.00084 1.54432 A23 1.86189 0.00011 0.00000 0.00288 0.00288 1.86478 A24 1.99482 -0.00001 0.00000 0.00002 0.00002 1.99484 A25 1.72705 0.00007 0.00000 0.00015 0.00015 1.72719 A26 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 A27 2.09930 0.00002 0.00000 -0.00017 -0.00017 2.09913 A28 1.73936 -0.00002 0.00000 0.00040 0.00040 1.73976 A29 1.63419 -0.00006 0.00000 0.00055 0.00055 1.63474 A30 2.01676 -0.00001 0.00000 -0.00033 -0.00033 2.01644 A31 1.87985 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A32 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A33 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96757 A34 1.84397 0.00003 0.00000 0.00033 0.00033 1.84430 A35 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90738 A36 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A37 2.15473 0.00002 0.00000 0.00114 0.00113 2.15586 A38 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A39 1.87987 -0.00001 0.00000 -0.00025 -0.00026 1.87962 A40 1.90987 0.00000 0.00000 0.00060 0.00060 1.91048 A41 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90739 A42 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A43 1.84394 0.00003 0.00000 0.00040 0.00041 1.84435 A44 2.15481 0.00002 0.00000 0.00096 0.00095 2.15577 A45 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86543 A46 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86548 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91912 -0.00013 0.00000 -0.00117 -0.00117 1.91795 A49 1.91581 -0.00001 0.00000 0.00033 0.00033 1.91614 A50 1.91908 -0.00013 0.00000 -0.00105 -0.00105 1.91803 A51 1.91578 -0.00001 0.00000 0.00042 0.00042 1.91620 A52 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A53 1.06127 -0.00005 0.00000 -0.00400 -0.00400 1.05727 A54 1.82259 0.00011 0.00000 0.00106 0.00106 1.82365 A55 1.82262 0.00011 0.00000 0.00113 0.00112 1.82375 D1 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 D2 2.89913 0.00001 0.00000 0.00098 0.00098 2.90012 D3 -2.89932 -0.00001 0.00000 -0.00051 -0.00051 -2.89983 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -1.13888 0.00002 0.00000 0.00017 0.00017 -1.13871 D6 -2.99629 0.00000 0.00000 -0.00040 -0.00040 -2.99669 D7 0.59894 -0.00001 0.00000 0.00087 0.00087 0.59981 D8 1.75897 0.00003 0.00000 0.00117 0.00117 1.76015 D9 -0.09843 0.00001 0.00000 0.00060 0.00060 -0.09783 D10 -2.78639 0.00000 0.00000 0.00187 0.00187 -2.78452 D11 1.13898 -0.00002 0.00000 -0.00013 -0.00013 1.13885 D12 2.99612 0.00000 0.00000 0.00095 0.00095 2.99707 D13 -0.59865 0.00001 0.00000 -0.00182 -0.00182 -0.60048 D14 -1.75901 -0.00003 0.00000 -0.00069 -0.00069 -1.75971 D15 0.09812 -0.00001 0.00000 0.00039 0.00039 0.09851 D16 2.78654 0.00000 0.00000 -0.00239 -0.00239 2.78415 D17 -0.98636 0.00000 0.00000 -0.00007 -0.00007 -0.98643 D18 1.25771 0.00000 0.00000 -0.00130 -0.00130 1.25641 D19 -3.01907 -0.00002 0.00000 -0.00123 -0.00123 -3.02030 D20 -3.11342 -0.00001 0.00000 -0.00034 -0.00034 -3.11376 D21 -0.86935 -0.00001 0.00000 -0.00157 -0.00157 -0.87092 D22 1.13706 -0.00003 0.00000 -0.00150 -0.00150 1.13556 D23 1.13306 0.00002 0.00000 -0.00018 -0.00018 1.13289 D24 -2.90605 0.00002 0.00000 -0.00140 -0.00140 -2.90746 D25 -0.89964 0.00000 0.00000 -0.00133 -0.00134 -0.90098 D26 0.56704 0.00000 0.00000 0.00188 0.00188 0.56893 D27 -1.53835 0.00002 0.00000 0.00180 0.00180 -1.53655 D28 2.74840 -0.00001 0.00000 0.00116 0.00115 2.74956 D29 -1.22290 -0.00005 0.00000 0.00039 0.00039 -1.22252 D30 2.95489 -0.00003 0.00000 0.00031 0.00031 2.95519 D31 0.95845 -0.00006 0.00000 -0.00034 -0.00034 0.95811 D32 -3.01191 0.00001 0.00000 -0.00070 -0.00070 -3.01261 D33 1.16588 0.00002 0.00000 -0.00078 -0.00078 1.16510 D34 -0.83055 -0.00001 0.00000 -0.00142 -0.00143 -0.83198 D35 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D36 1.76767 -0.00010 0.00000 -0.00180 -0.00180 1.76587 D37 -2.00556 -0.00011 0.00000 -0.00312 -0.00312 -2.00868 D38 -1.76707 0.00010 0.00000 0.00005 0.00005 -1.76702 D39 0.00056 0.00000 0.00000 -0.00174 -0.00174 -0.00118 D40 2.51051 -0.00001 0.00000 -0.00306 -0.00306 2.50745 D41 2.00546 0.00011 0.00000 0.00355 0.00355 2.00901 D42 -2.51010 0.00001 0.00000 0.00176 0.00176 -2.50834 D43 -0.00015 0.00000 0.00000 0.00044 0.00044 0.00029 D44 1.90750 0.00008 0.00000 0.00186 0.00186 1.90936 D45 -0.09949 0.00005 0.00000 0.00011 0.00011 -0.09938 D46 -2.69920 0.00005 0.00000 0.00349 0.00349 -2.69571 D47 0.98628 0.00000 0.00000 0.00003 0.00003 0.98632 D48 3.11340 0.00001 0.00000 0.00021 0.00021 3.11361 D49 -1.13310 -0.00002 0.00000 0.00006 0.00006 -1.13304 D50 -1.25777 0.00000 0.00000 0.00122 0.00122 -1.25655 D51 0.86935 0.00001 0.00000 0.00139 0.00139 0.87074 D52 2.90603 -0.00002 0.00000 0.00124 0.00124 2.90728 D53 3.01901 0.00002 0.00000 0.00114 0.00115 3.02016 D54 -1.13706 0.00003 0.00000 0.00132 0.00132 -1.13573 D55 0.89963 0.00000 0.00000 0.00117 0.00117 0.90080 D56 0.09972 -0.00005 0.00000 -0.00081 -0.00081 0.09891 D57 -1.90750 -0.00008 0.00000 -0.00180 -0.00180 -1.90931 D58 2.69880 -0.00004 0.00000 -0.00224 -0.00224 2.69656 D59 1.53809 -0.00002 0.00000 -0.00059 -0.00059 1.53750 D60 -2.74865 0.00001 0.00000 0.00002 0.00003 -2.74862 D61 -0.56730 0.00000 0.00000 -0.00069 -0.00069 -0.56799 D62 -2.95491 0.00003 0.00000 -0.00012 -0.00012 -2.95503 D63 -0.95847 0.00006 0.00000 0.00050 0.00050 -0.95797 D64 1.22288 0.00005 0.00000 -0.00022 -0.00022 1.22266 D65 -1.16570 -0.00003 0.00000 0.00055 0.00055 -1.16516 D66 0.83074 0.00000 0.00000 0.00117 0.00117 0.83190 D67 3.01209 -0.00001 0.00000 0.00045 0.00045 3.01254 D68 1.77933 -0.00005 0.00000 -0.00492 -0.00492 1.77441 D69 -2.48441 -0.00004 0.00000 -0.00463 -0.00463 -2.48903 D70 -0.41236 -0.00004 0.00000 -0.00456 -0.00456 -0.41692 D71 0.00012 0.00000 0.00000 -0.00062 -0.00062 -0.00051 D72 2.08985 -0.00001 0.00000 -0.00085 -0.00085 2.08900 D73 -2.15928 0.00001 0.00000 -0.00067 -0.00067 -2.15995 D74 -2.08959 0.00001 0.00000 -0.00048 -0.00048 -2.09008 D75 0.00014 0.00000 0.00000 -0.00071 -0.00071 -0.00057 D76 2.03419 0.00002 0.00000 -0.00053 -0.00053 2.03366 D77 2.15951 -0.00001 0.00000 -0.00056 -0.00056 2.15894 D78 -2.03395 -0.00002 0.00000 -0.00079 -0.00079 -2.03474 D79 0.00011 0.00000 0.00000 -0.00061 -0.00061 -0.00050 D80 0.44632 0.00004 0.00000 0.00488 0.00488 0.45120 D81 -1.27604 -0.00002 0.00000 0.00483 0.00484 -1.27121 D82 -1.77946 0.00005 0.00000 0.00582 0.00582 -1.77364 D83 0.41223 0.00004 0.00000 0.00548 0.00548 0.41771 D84 2.48425 0.00004 0.00000 0.00561 0.00561 2.48987 D85 -0.44626 -0.00004 0.00000 -0.00529 -0.00529 -0.45155 D86 1.27605 0.00002 0.00000 -0.00535 -0.00535 1.27069 D87 -0.15944 0.00006 0.00000 0.00078 0.00079 -0.15865 D88 1.92789 -0.00007 0.00000 -0.00074 -0.00074 1.92715 D89 -2.24092 -0.00002 0.00000 -0.00030 -0.00030 -2.24122 D90 0.15935 -0.00006 0.00000 -0.00052 -0.00052 0.15883 D91 -1.92800 0.00007 0.00000 0.00108 0.00108 -1.92692 D92 2.24085 0.00002 0.00000 0.00051 0.00051 2.24137 D93 -0.47983 -0.00003 0.00000 -0.00171 -0.00170 -0.48153 D94 -1.57953 -0.00001 0.00000 0.00213 0.00213 -1.57740 D95 1.57958 0.00002 0.00000 -0.00222 -0.00222 1.57736 D96 0.47988 0.00003 0.00000 0.00162 0.00162 0.48149 D97 -2.59175 -0.00001 0.00000 -0.00187 -0.00187 -2.59362 D98 2.59173 0.00001 0.00000 0.00197 0.00196 2.59370 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009752 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.779007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119155 -0.702442 -0.657553 2 6 0 -2.118477 0.705347 -0.656151 3 6 0 -1.175659 1.364785 0.117666 4 6 0 0.740116 0.695445 -0.997941 5 6 0 0.739941 -0.693745 -0.999594 6 6 0 -1.177329 -1.364492 0.115112 7 1 0 -1.073517 2.445099 0.025032 8 1 0 -2.683870 1.246816 -1.412151 9 1 0 -2.685082 -1.241838 -1.414644 10 1 0 0.461162 1.346258 -1.809851 11 1 0 0.459950 -1.342851 -1.812475 12 1 0 -1.076023 -2.444670 0.020050 13 6 0 -0.728773 -0.780506 1.439250 14 1 0 -1.417047 -1.143969 2.214956 15 1 0 0.254415 -1.185714 1.702569 16 6 0 -0.728195 0.777687 1.440855 17 1 0 -1.416634 1.140076 2.216903 18 1 0 0.255151 1.181605 1.705502 19 8 0 1.822409 -1.148164 -0.250099 20 8 0 1.823102 1.147536 -0.247559 21 6 0 2.430285 -0.001121 0.336079 22 1 0 2.261535 -0.002314 1.421692 23 1 0 3.507336 -0.001240 0.122590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400953 1.386563 0.000000 4 C 3.200841 2.878971 2.315770 0.000000 5 C 2.879496 3.200931 3.025779 1.389191 0.000000 6 C 1.386491 2.401008 2.729279 3.026355 2.316980 7 H 3.386192 2.140722 1.089079 2.719748 3.767072 8 H 2.165162 1.088298 2.151501 3.492744 3.957077 9 H 1.088305 2.165152 3.379470 3.957106 3.493345 10 H 3.490415 2.897641 2.528804 1.077298 2.212655 11 H 2.897542 3.490055 3.705665 2.212829 1.077270 12 H 2.140707 3.386232 3.812008 3.767624 2.720871 13 C 2.517110 2.920572 2.559017 3.205615 2.848264 14 H 2.989851 3.486435 3.278832 4.284799 3.897259 15 H 3.381946 3.843213 3.325970 3.326773 2.789168 16 C 2.920423 2.517052 1.515169 2.847882 3.205672 17 H 3.485816 2.989317 2.124938 3.896729 4.284807 18 H 3.843305 3.382061 2.145226 2.789291 3.327086 19 O 3.987556 4.373895 3.929195 2.264844 1.392830 20 O 4.374002 3.987294 3.028722 1.392952 2.264753 21 C 4.709199 4.709018 3.862155 2.263070 2.262966 22 H 4.899376 4.899257 3.922213 2.942144 2.942100 23 H 5.723434 5.723239 4.878165 3.065691 3.065507 6 7 8 9 10 6 C 0.000000 7 H 3.812071 0.000000 8 H 3.379516 2.468727 0.000000 9 H 2.151399 4.273560 2.488655 0.000000 10 H 3.706521 2.632392 3.171637 4.093077 0.000000 11 H 2.529178 4.480683 4.092705 3.171703 2.689111 12 H 1.089074 4.889773 4.273574 2.468648 4.481362 13 C 1.515119 3.538841 4.007858 3.490657 4.061493 14 H 2.124957 4.218435 4.525107 3.845970 5.091952 15 H 2.145197 4.214302 4.924652 4.284951 4.334827 16 C 2.558955 2.214513 3.490614 4.007713 3.507839 17 H 3.278363 2.573930 3.845428 4.524446 4.447851 18 H 3.326252 2.487118 4.285073 4.924770 3.525232 19 O 3.029621 4.623161 5.233816 4.656437 3.241598 20 O 3.929936 3.185651 4.656063 5.234015 2.082097 21 C 3.862963 4.284550 5.546912 5.547197 3.209033 22 H 3.922814 4.366127 5.835069 5.835259 3.937368 23 H 4.878995 5.194064 6.499546 6.499862 3.850877 11 12 13 14 15 11 H 0.000000 12 H 2.632748 0.000000 13 C 3.507564 2.214532 0.000000 14 H 4.447794 2.574050 1.098884 0.000000 15 H 3.524552 2.487148 1.095531 1.748733 0.000000 16 C 4.061100 3.538822 1.558194 2.183235 2.211100 17 H 5.091403 4.218126 2.183240 2.284047 2.909681 18 H 4.334857 4.214575 2.211080 2.909310 2.367321 19 O 2.082118 3.186662 3.081817 4.070698 2.504581 20 O 3.241785 4.623903 3.615900 4.670497 3.421671 21 C 3.209166 4.285441 3.435705 4.431506 2.829305 22 H 3.937333 4.366807 3.089957 3.932507 2.346883 23 H 3.851098 5.195002 4.503939 5.471140 3.805366 16 17 18 19 20 16 C 0.000000 17 H 1.098874 0.000000 18 H 1.095517 1.748749 0.000000 19 O 3.615772 4.670497 3.421767 0.000000 20 O 3.081663 4.070568 2.504811 2.295701 0.000000 21 C 3.435560 4.431548 2.829375 1.424369 1.424331 22 H 3.089864 3.932727 2.346868 2.073811 2.073832 23 H 4.503807 5.471218 3.805448 2.072031 2.072038 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 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 -2.110365 -0.703303 -0.726033 2 6 0 -2.110021 0.704487 -0.725491 3 6 0 -1.193768 1.364616 0.079038 4 6 0 0.758413 0.695016 -0.971399 5 6 0 0.758576 -0.694175 -0.972186 6 6 0 -1.194795 -1.364663 0.078139 7 1 0 -1.088802 2.444896 -0.010803 8 1 0 -2.649903 1.245360 -1.500331 9 1 0 -2.650523 -1.243295 -1.501304 10 1 0 0.506659 1.345263 -1.792599 11 1 0 0.506083 -1.343848 -1.793577 12 1 0 -1.090144 -2.444876 -0.012802 13 6 0 -0.790932 -0.779756 1.416183 14 1 0 -1.504711 -1.142893 2.168644 15 1 0 0.182973 -1.184580 1.712518 16 6 0 -0.790726 0.778439 1.416831 17 1 0 -1.504829 1.141153 2.169173 18 1 0 0.183129 1.182741 1.713991 19 8 0 1.815442 -1.147886 -0.186594 20 8 0 1.815582 1.147815 -0.185471 21 6 0 2.403123 -0.000344 0.418885 22 1 0 2.198130 -0.000903 1.498242 23 1 0 3.486716 -0.000353 0.241566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100625 1.0129568 0.9488539 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 650.5602150421 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 -0.000257 0.000344 0.000061 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668671 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000019058 -0.000050676 0.000000246 2 6 0.000047079 0.000054612 0.000009341 3 6 -0.000122350 -0.000014011 0.000027199 4 6 0.000079905 -0.000133216 -0.000043150 5 6 0.000028308 0.000128288 -0.000025763 6 6 -0.000085525 0.000006420 0.000019050 7 1 0.000033139 -0.000006693 -0.000016695 8 1 -0.000004395 0.000004911 0.000007476 9 1 -0.000005410 -0.000003924 0.000008733 10 1 -0.000029118 0.000017545 0.000037059 11 1 -0.000017346 -0.000017909 0.000026310 12 1 0.000023459 0.000004933 -0.000011523 13 6 0.000005804 -0.000001125 -0.000029435 14 1 -0.000011432 0.000000087 -0.000006715 15 1 -0.000005993 0.000010634 0.000044679 16 6 0.000006985 0.000003362 -0.000041805 17 1 -0.000012704 0.000000736 -0.000006062 18 1 -0.000000761 -0.000010098 0.000048828 19 8 -0.000007749 -0.000068875 -0.000022239 20 8 -0.000016542 0.000070679 -0.000017568 21 6 0.000095545 0.000002071 -0.000003625 22 1 -0.000016749 0.000000335 0.000010460 23 1 -0.000003208 0.000001914 -0.000014801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133216 RMS 0.000039984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049843 RMS 0.000013005 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 0.00058 0.00105 0.00209 0.00371 Eigenvalues --- 0.00464 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16191 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40701 0.40976 0.43195 Eigenvectors required to have negative eigenvalues: R12 R6 D42 D40 D58 1 0.57102 0.56212 -0.17145 0.16716 0.14809 D46 R9 D36 D38 D7 1 -0.14407 -0.13199 -0.12064 0.11489 -0.10617 RFO step: Lambda0=2.251384039D-07 Lambda=-1.21492234D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151808 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R2 2.62009 -0.00003 0.00000 0.00050 0.00050 2.62059 R3 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R4 2.62022 -0.00005 0.00000 -0.00017 -0.00017 2.62005 R5 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R6 4.37617 0.00005 0.00000 0.00384 0.00384 4.38001 R7 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R8 2.86326 -0.00001 0.00000 -0.00030 -0.00030 2.86296 R9 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R10 2.03580 -0.00001 0.00000 -0.00015 -0.00015 2.03564 R11 2.63230 0.00002 0.00000 -0.00053 -0.00053 2.63177 R12 4.37846 0.00004 0.00000 -0.00690 -0.00690 4.37155 R13 2.03574 0.00000 0.00000 0.00011 0.00011 2.03585 R14 2.63207 0.00002 0.00000 0.00062 0.00062 2.63269 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 2.86316 -0.00001 0.00000 0.00018 0.00018 2.86334 R17 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R18 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07022 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43497 0.00002 0.00000 0.01041 0.01041 4.44538 R21 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R22 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R23 4.43494 0.00001 0.00000 0.01023 0.01023 4.44516 R24 2.69167 0.00004 0.00000 0.00015 0.00015 2.69182 R25 2.69160 0.00003 0.00000 0.00052 0.00052 2.69211 R26 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R27 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 A1 2.06760 -0.00001 0.00000 -0.00051 -0.00051 2.06709 A2 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A3 2.09931 0.00000 0.00000 0.00022 0.00022 2.09953 A4 2.06744 0.00000 0.00000 0.00029 0.00029 2.06773 A5 2.09047 0.00000 0.00000 0.00002 0.00002 2.09049 A6 2.09938 0.00000 0.00000 -0.00013 -0.00013 2.09925 A7 1.72764 0.00000 0.00000 -0.00115 -0.00115 1.72650 A8 2.08067 0.00000 0.00000 0.00035 0.00035 2.08102 A9 2.09890 0.00001 0.00000 0.00023 0.00022 2.09913 A10 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73923 A11 1.63524 0.00000 0.00000 -0.00027 -0.00027 1.63497 A12 2.01633 0.00000 0.00000 0.00029 0.00029 2.01662 A13 1.86451 0.00000 0.00000 -0.00115 -0.00115 1.86336 A14 1.54504 -0.00002 0.00000 -0.00230 -0.00229 1.54274 A15 1.86488 0.00000 0.00000 0.00040 0.00040 1.86528 A16 2.21829 0.00001 0.00000 0.00086 0.00085 2.21914 A17 1.90212 0.00002 0.00000 0.00069 0.00069 1.90281 A18 1.99461 -0.00002 0.00000 0.00041 0.00041 1.99502 A19 1.86400 0.00000 0.00000 0.00126 0.00126 1.86526 A20 2.21865 0.00001 0.00000 -0.00095 -0.00095 2.21770 A21 1.90236 0.00001 0.00000 -0.00048 -0.00048 1.90188 A22 1.54432 -0.00002 0.00000 0.00127 0.00127 1.54558 A23 1.86478 0.00000 0.00000 0.00099 0.00099 1.86576 A24 1.99484 -0.00002 0.00000 -0.00074 -0.00074 1.99410 A25 1.72719 0.00000 0.00000 0.00100 0.00100 1.72820 A26 2.08076 0.00000 0.00000 -0.00006 -0.00006 2.08070 A27 2.09913 0.00000 0.00000 -0.00090 -0.00090 2.09823 A28 1.73976 -0.00001 0.00000 -0.00041 -0.00041 1.73935 A29 1.63474 0.00000 0.00000 0.00208 0.00208 1.63682 A30 2.01644 0.00000 0.00000 -0.00023 -0.00023 2.01621 A31 1.87969 -0.00001 0.00000 -0.00046 -0.00047 1.87923 A32 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A33 1.96757 0.00000 0.00000 0.00001 0.00001 1.96759 A34 1.84430 0.00000 0.00000 0.00005 0.00005 1.84434 A35 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A36 1.94904 -0.00001 0.00000 -0.00020 -0.00021 1.94884 A37 2.15586 0.00001 0.00000 -0.00006 -0.00007 2.15579 A38 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A39 1.87962 -0.00001 0.00000 -0.00007 -0.00007 1.87955 A40 1.91048 0.00001 0.00000 0.00066 0.00066 1.91114 A41 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A42 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A43 1.84435 0.00000 0.00000 -0.00021 -0.00021 1.84414 A44 2.15577 0.00001 0.00000 0.00052 0.00052 2.15629 A45 1.86543 -0.00001 0.00000 0.00014 0.00014 1.86558 A46 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A47 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A48 1.91795 -0.00001 0.00000 0.00008 0.00008 1.91804 A49 1.91614 0.00000 0.00000 0.00013 0.00013 1.91627 A50 1.91803 -0.00001 0.00000 -0.00028 -0.00028 1.91775 A51 1.91620 0.00000 0.00000 -0.00015 -0.00015 1.91604 A52 1.92068 0.00002 0.00000 0.00018 0.00018 1.92087 A53 1.05727 -0.00001 0.00000 -0.00290 -0.00290 1.05438 A54 1.82365 0.00001 0.00000 -0.00031 -0.00031 1.82334 A55 1.82375 0.00001 0.00000 -0.00083 -0.00084 1.82291 D1 0.00029 0.00000 0.00000 -0.00145 -0.00146 -0.00117 D2 2.90012 0.00000 0.00000 -0.00067 -0.00067 2.89945 D3 -2.89983 0.00000 0.00000 -0.00080 -0.00080 -2.90063 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 -1.13871 0.00000 0.00000 -0.00028 -0.00028 -1.13899 D6 -2.99669 0.00001 0.00000 -0.00041 -0.00041 -2.99710 D7 0.59981 0.00000 0.00000 0.00258 0.00258 0.60239 D8 1.76015 0.00000 0.00000 -0.00095 -0.00095 1.75919 D9 -0.09783 0.00001 0.00000 -0.00108 -0.00108 -0.09891 D10 -2.78452 0.00000 0.00000 0.00191 0.00191 -2.78261 D11 1.13885 0.00000 0.00000 -0.00023 -0.00023 1.13862 D12 2.99707 -0.00001 0.00000 -0.00145 -0.00145 2.99562 D13 -0.60048 0.00000 0.00000 0.00074 0.00074 -0.59974 D14 -1.75971 0.00000 0.00000 -0.00104 -0.00104 -1.76074 D15 0.09851 -0.00001 0.00000 -0.00226 -0.00226 0.09625 D16 2.78415 0.00000 0.00000 -0.00007 -0.00007 2.78408 D17 -0.98643 0.00000 0.00000 0.00011 0.00011 -0.98632 D18 1.25641 0.00000 0.00000 -0.00005 -0.00005 1.25636 D19 -3.02030 -0.00002 0.00000 -0.00032 -0.00032 -3.02061 D20 -3.11376 0.00000 0.00000 0.00024 0.00024 -3.11352 D21 -0.87092 0.00001 0.00000 0.00008 0.00008 -0.87084 D22 1.13556 -0.00002 0.00000 -0.00019 -0.00019 1.13537 D23 1.13289 0.00000 0.00000 0.00009 0.00009 1.13297 D24 -2.90746 0.00001 0.00000 -0.00008 -0.00008 -2.90753 D25 -0.90098 -0.00002 0.00000 -0.00034 -0.00034 -0.90132 D26 0.56893 0.00000 0.00000 -0.00140 -0.00140 0.56753 D27 -1.53655 0.00000 0.00000 -0.00111 -0.00111 -1.53766 D28 2.74956 0.00000 0.00000 -0.00116 -0.00116 2.74840 D29 -1.22252 0.00000 0.00000 0.00007 0.00007 -1.22245 D30 2.95519 0.00000 0.00000 0.00036 0.00036 2.95555 D31 0.95811 0.00000 0.00000 0.00031 0.00031 0.95842 D32 -3.01261 0.00001 0.00000 0.00073 0.00073 -3.01188 D33 1.16510 0.00001 0.00000 0.00102 0.00102 1.16612 D34 -0.83198 0.00001 0.00000 0.00097 0.00097 -0.83101 D35 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D36 1.76587 -0.00002 0.00000 0.00217 0.00217 1.76804 D37 -2.00868 -0.00001 0.00000 -0.00170 -0.00170 -2.01038 D38 -1.76702 0.00002 0.00000 0.00350 0.00350 -1.76352 D39 -0.00118 0.00001 0.00000 0.00580 0.00580 0.00462 D40 2.50745 0.00002 0.00000 0.00192 0.00193 2.50938 D41 2.00901 0.00000 0.00000 0.00008 0.00008 2.00909 D42 -2.50834 -0.00001 0.00000 0.00238 0.00238 -2.50596 D43 0.00029 0.00000 0.00000 -0.00149 -0.00149 -0.00120 D44 1.90936 0.00001 0.00000 0.00146 0.00145 1.91081 D45 -0.09938 0.00000 0.00000 0.00225 0.00225 -0.09713 D46 -2.69571 -0.00002 0.00000 -0.00085 -0.00085 -2.69656 D47 0.98632 0.00000 0.00000 0.00038 0.00038 0.98670 D48 3.11361 0.00000 0.00000 0.00049 0.00050 3.11410 D49 -1.13304 0.00000 0.00000 0.00066 0.00066 -1.13238 D50 -1.25655 0.00000 0.00000 0.00067 0.00067 -1.25588 D51 0.87074 -0.00001 0.00000 0.00078 0.00078 0.87153 D52 2.90728 0.00000 0.00000 0.00095 0.00095 2.90822 D53 3.02016 0.00002 0.00000 0.00093 0.00093 3.02109 D54 -1.13573 0.00002 0.00000 0.00104 0.00104 -1.13469 D55 0.90080 0.00002 0.00000 0.00121 0.00121 0.90201 D56 0.09891 0.00000 0.00000 0.00014 0.00014 0.09905 D57 -1.90931 -0.00001 0.00000 -0.00161 -0.00161 -1.91091 D58 2.69656 0.00002 0.00000 -0.00328 -0.00328 2.69328 D59 1.53750 0.00000 0.00000 -0.00354 -0.00354 1.53396 D60 -2.74862 0.00000 0.00000 -0.00340 -0.00340 -2.75202 D61 -0.56799 0.00000 0.00000 -0.00316 -0.00316 -0.57115 D62 -2.95503 0.00000 0.00000 -0.00126 -0.00126 -2.95629 D63 -0.95797 0.00000 0.00000 -0.00112 -0.00112 -0.95909 D64 1.22266 0.00000 0.00000 -0.00088 -0.00088 1.22178 D65 -1.16516 -0.00001 0.00000 -0.00071 -0.00071 -1.16587 D66 0.83190 -0.00001 0.00000 -0.00057 -0.00057 0.83134 D67 3.01254 -0.00001 0.00000 -0.00033 -0.00033 3.01221 D68 1.77441 -0.00001 0.00000 -0.00538 -0.00539 1.76903 D69 -2.48903 -0.00001 0.00000 -0.00559 -0.00559 -2.49462 D70 -0.41692 -0.00001 0.00000 -0.00574 -0.00574 -0.42266 D71 -0.00051 0.00000 0.00000 0.00244 0.00244 0.00194 D72 2.08900 -0.00001 0.00000 0.00219 0.00219 2.09118 D73 -2.15995 -0.00001 0.00000 0.00176 0.00176 -2.15819 D74 -2.09008 0.00001 0.00000 0.00306 0.00306 -2.08701 D75 -0.00057 0.00000 0.00000 0.00280 0.00280 0.00223 D76 2.03366 0.00000 0.00000 0.00238 0.00238 2.03604 D77 2.15894 0.00001 0.00000 0.00316 0.00316 2.16210 D78 -2.03474 0.00000 0.00000 0.00290 0.00290 -2.03184 D79 -0.00050 0.00000 0.00000 0.00248 0.00248 0.00198 D80 0.45120 0.00001 0.00000 0.00466 0.00466 0.45586 D81 -1.27121 0.00001 0.00000 0.00598 0.00597 -1.26523 D82 -1.77364 0.00001 0.00000 0.00170 0.00170 -1.77195 D83 0.41771 0.00001 0.00000 0.00194 0.00194 0.41964 D84 2.48987 0.00001 0.00000 0.00158 0.00158 2.49144 D85 -0.45155 -0.00001 0.00000 -0.00297 -0.00297 -0.45452 D86 1.27069 -0.00001 0.00000 -0.00340 -0.00339 1.26730 D87 -0.15865 0.00000 0.00000 0.00124 0.00124 -0.15742 D88 1.92715 -0.00002 0.00000 0.00097 0.00097 1.92811 D89 -2.24122 0.00000 0.00000 0.00133 0.00133 -2.23989 D90 0.15883 -0.00001 0.00000 -0.00215 -0.00215 0.15668 D91 -1.92692 0.00002 0.00000 -0.00212 -0.00211 -1.92903 D92 2.24137 -0.00001 0.00000 -0.00206 -0.00206 2.23930 D93 -0.48153 0.00001 0.00000 -0.00151 -0.00151 -0.48304 D94 -1.57740 0.00001 0.00000 0.00170 0.00169 -1.57571 D95 1.57736 -0.00001 0.00000 -0.00159 -0.00159 1.57577 D96 0.48149 -0.00001 0.00000 0.00162 0.00162 0.48311 D97 -2.59362 -0.00001 0.00000 -0.00184 -0.00184 -2.59546 D98 2.59370 0.00000 0.00000 0.00136 0.00136 2.59506 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008115 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-4.948940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118377 -0.702545 -0.658051 2 6 0 -2.118399 0.705217 -0.656255 3 6 0 -1.176886 1.365217 0.118509 4 6 0 0.740716 0.694955 -0.997626 5 6 0 0.738959 -0.694250 -0.998413 6 6 0 -1.175426 -1.363851 0.114352 7 1 0 -1.074220 2.445418 0.025348 8 1 0 -2.683905 1.246640 -1.412223 9 1 0 -2.683836 -1.242134 -1.415326 10 1 0 0.459939 1.346266 -1.808398 11 1 0 0.459957 -1.342763 -1.812185 12 1 0 -1.073516 -2.443996 0.019523 13 6 0 -0.730052 -0.779994 1.439732 14 1 0 -1.420705 -1.143479 2.213295 15 1 0 0.252355 -1.185044 1.706111 16 6 0 -0.729443 0.778161 1.441545 17 1 0 -1.418120 1.140337 2.217533 18 1 0 0.253831 1.181901 1.706930 19 8 0 1.822454 -1.148914 -0.249940 20 8 0 1.823732 1.147098 -0.247842 21 6 0 2.432113 -0.001876 0.334589 22 1 0 2.265830 -0.002616 1.420574 23 1 0 3.508643 -0.002158 0.118455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407763 0.000000 3 C 2.401060 1.386472 0.000000 4 C 3.200427 2.879441 2.317802 0.000000 5 C 2.877548 3.200011 3.026447 1.389206 0.000000 6 C 1.386755 2.400849 2.729071 3.024364 2.313327 7 H 3.386291 2.140839 1.089061 2.721137 3.767388 8 H 2.165161 1.088313 2.151350 3.493462 3.956550 9 H 1.088286 2.165198 3.379619 3.956557 3.491349 10 H 3.488358 2.895895 2.528345 1.077216 2.213060 11 H 2.896500 3.489744 3.706749 2.212381 1.077328 12 H 2.140909 3.386147 3.811900 3.765507 2.717143 13 C 2.516771 2.920020 2.558753 3.206142 2.847787 14 H 2.987607 3.484074 3.277366 4.285043 3.896283 15 H 3.382667 3.843739 3.326716 3.329127 2.791435 16 C 2.920605 2.516999 1.515012 2.849183 3.205868 17 H 3.486482 2.989712 2.124775 3.898229 4.284975 18 H 3.843389 3.382210 2.145608 2.790841 3.327788 19 O 3.986973 4.374153 3.930986 2.264740 1.393160 20 O 4.373749 3.987788 3.030759 1.392671 2.265094 21 C 4.709908 4.710511 3.865296 2.263006 2.263415 22 H 4.902229 4.902622 3.926657 2.942833 2.942990 23 H 5.723361 5.723998 4.880972 3.064803 3.065540 6 7 8 9 10 6 C 0.000000 7 H 3.811652 0.000000 8 H 3.379438 2.468758 0.000000 9 H 2.151751 4.273692 2.488776 0.000000 10 H 3.703528 2.631426 3.170274 4.091167 0.000000 11 H 2.527145 4.481131 4.092535 3.170340 2.689032 12 H 1.089078 4.889417 4.273645 2.469088 4.478712 13 C 1.515216 3.538674 4.007297 3.490301 4.060469 14 H 2.124685 4.217505 4.522469 3.843452 5.090154 15 H 2.145746 4.214857 4.925313 4.285772 4.336173 16 C 2.559015 2.214550 3.490471 4.007862 3.507065 17 H 3.279212 2.574331 3.845600 4.525027 4.447206 18 H 3.325647 2.487551 4.285277 4.924867 3.525199 19 O 3.027572 4.624470 5.234201 4.655477 3.242093 20 O 3.928231 3.187223 4.656660 5.233509 2.082050 21 C 3.862359 4.287103 5.548314 5.547376 3.209261 22 H 3.924464 4.369835 5.838258 5.837630 3.937891 23 H 4.877984 5.196337 6.500009 6.498986 3.850403 11 12 13 14 15 11 H 0.000000 12 H 2.630476 0.000000 13 C 3.508246 2.214467 0.000000 14 H 4.447593 2.573815 1.098874 0.000000 15 H 3.527942 2.487463 1.095511 1.748740 0.000000 16 C 4.061988 3.538761 1.558156 2.183150 2.210904 17 H 5.092307 4.218702 2.183137 2.283821 2.908511 18 H 4.335964 4.213824 2.210984 2.909960 2.366946 19 O 2.081967 3.183785 3.083241 4.072547 2.508516 20 O 3.241367 4.621849 3.617099 4.672292 3.424332 21 C 3.208740 4.283999 3.438909 4.435876 2.834132 22 H 3.938007 4.367438 3.095156 3.939608 2.352393 23 H 3.849555 5.193124 4.507475 5.476261 3.810943 16 17 18 19 20 16 C 0.000000 17 H 1.098912 0.000000 18 H 1.095564 1.748675 0.000000 19 O 3.617584 4.672303 3.423831 0.000000 20 O 3.083641 4.072804 2.507376 2.296014 0.000000 21 C 3.439367 4.435587 2.833648 1.424448 1.424604 22 H 3.095434 3.938651 2.352280 2.073933 2.073863 23 H 4.507863 5.475803 3.810387 2.072196 2.072170 21 22 23 21 C 0.000000 22 H 1.098642 0.000000 23 H 1.098012 1.800027 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 -2.108971 -0.706035 -0.725881 2 6 0 -2.110147 0.701726 -0.727907 3 6 0 -1.195920 1.364622 0.076496 4 6 0 0.758895 0.693031 -0.972250 5 6 0 0.758244 -0.696172 -0.969327 6 6 0 -1.192200 -1.364445 0.079796 7 1 0 -1.090997 2.444658 -0.016067 8 1 0 -2.650152 1.240626 -1.504055 9 1 0 -2.648045 -1.248146 -1.500400 10 1 0 0.505226 1.341918 -1.793829 11 1 0 0.507460 -1.347111 -1.790316 12 1 0 -1.086298 -2.444751 -0.008597 13 6 0 -0.792412 -0.776644 1.417906 14 1 0 -1.508579 -1.138649 2.168626 15 1 0 0.180726 -1.180124 1.718493 16 6 0 -0.793075 0.781511 1.415511 17 1 0 -1.507914 1.145171 2.166752 18 1 0 0.180335 1.186815 1.712938 19 8 0 1.816128 -1.147884 -0.183367 20 8 0 1.815551 1.148126 -0.187458 21 6 0 2.404755 0.001248 0.418353 22 1 0 2.201796 0.003281 1.498084 23 1 0 3.487985 0.001321 0.238793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100669 1.0126366 0.9485695 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 650.5145841299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001065 0.000201 -0.000250 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059130 0.000000451 0.000010475 2 6 -0.000060674 -0.000019029 -0.000019718 3 6 0.000078238 0.000011304 -0.000015108 4 6 -0.000103160 0.000030897 0.000046169 5 6 0.000109283 -0.000014690 -0.000024743 6 6 -0.000067033 0.000027268 0.000021614 7 1 -0.000020944 0.000003680 0.000006632 8 1 -0.000002366 -0.000002768 0.000001953 9 1 0.000002650 -0.000001291 -0.000003650 10 1 0.000026264 0.000004835 -0.000021365 11 1 -0.000024695 -0.000004631 0.000023644 12 1 0.000019377 0.000003839 -0.000017568 13 6 -0.000004184 -0.000010668 -0.000012490 14 1 0.000001628 0.000001091 0.000003280 15 1 0.000022822 -0.000008280 -0.000004996 16 6 -0.000007809 -0.000000168 0.000034978 17 1 0.000005217 -0.000004067 -0.000000850 18 1 0.000001675 0.000005124 -0.000019712 19 8 -0.000009883 0.000047696 0.000024015 20 8 0.000034629 -0.000055127 0.000006822 21 6 -0.000043616 -0.000007651 -0.000038853 22 1 -0.000015925 0.000000109 0.000004601 23 1 -0.000000625 -0.000007924 -0.000005130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109283 RMS 0.000030466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050170 RMS 0.000009507 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 --- -0.03914 0.00071 0.00122 0.00214 0.00377 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01981 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03109 0.03312 0.03325 0.03727 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06152 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09338 0.11186 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16198 Eigenvalues --- 0.16906 0.18891 0.23009 0.23907 0.25520 Eigenvalues --- 0.26022 0.27565 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38925 Eigenvalues --- 0.40711 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R12 R6 D42 D40 D58 1 0.57102 0.55896 -0.17409 0.16893 0.15059 D46 R9 D36 D38 D7 1 -0.14563 -0.13138 -0.11962 0.11310 -0.10736 RFO step: Lambda0=4.797821630D-09 Lambda=-7.88651487D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082609 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R2 2.62059 -0.00003 0.00000 -0.00041 -0.00041 2.62018 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 2.62005 0.00004 0.00000 0.00042 0.00042 2.62047 R5 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R6 4.38001 -0.00002 0.00000 -0.00629 -0.00629 4.37372 R7 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R8 2.86296 0.00001 0.00000 0.00028 0.00028 2.86324 R9 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R10 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R11 2.63177 -0.00001 0.00000 0.00068 0.00068 2.63244 R12 4.37155 0.00000 0.00000 0.00608 0.00608 4.37763 R13 2.03585 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R14 2.63269 -0.00003 0.00000 -0.00073 -0.00073 2.63197 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R16 2.86334 -0.00001 0.00000 -0.00029 -0.00029 2.86305 R17 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R18 2.07022 0.00001 0.00000 0.00010 0.00010 2.07031 R19 2.94449 0.00000 0.00000 0.00003 0.00002 2.94451 R20 4.44538 -0.00002 0.00000 0.00094 0.00094 4.44632 R21 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R22 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R23 4.44516 0.00000 0.00000 0.00069 0.00069 4.44586 R24 2.69182 -0.00005 0.00000 0.00013 0.00013 2.69194 R25 2.69211 -0.00004 0.00000 -0.00030 -0.00030 2.69181 R26 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R27 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 A1 2.06709 0.00002 0.00000 0.00046 0.00046 2.06755 A2 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A3 2.09953 -0.00001 0.00000 -0.00020 -0.00020 2.09932 A4 2.06773 -0.00002 0.00000 -0.00049 -0.00049 2.06724 A5 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A6 2.09925 0.00001 0.00000 0.00021 0.00020 2.09945 A7 1.72650 0.00000 0.00000 0.00123 0.00123 1.72773 A8 2.08102 0.00000 0.00000 -0.00027 -0.00027 2.08074 A9 2.09913 0.00000 0.00000 -0.00060 -0.00060 2.09852 A10 1.73923 0.00001 0.00000 0.00007 0.00007 1.73930 A11 1.63497 0.00000 0.00000 0.00131 0.00131 1.63628 A12 2.01662 0.00000 0.00000 -0.00029 -0.00029 2.01633 A13 1.86336 0.00001 0.00000 0.00142 0.00142 1.86478 A14 1.54274 0.00000 0.00000 0.00205 0.00205 1.54479 A15 1.86528 0.00002 0.00000 0.00043 0.00043 1.86570 A16 2.21914 0.00000 0.00000 -0.00098 -0.00099 2.21815 A17 1.90281 -0.00002 0.00000 -0.00074 -0.00074 1.90207 A18 1.99502 0.00001 0.00000 -0.00071 -0.00071 1.99431 A19 1.86526 -0.00001 0.00000 -0.00143 -0.00143 1.86383 A20 2.21770 0.00001 0.00000 0.00116 0.00115 2.21885 A21 1.90188 0.00000 0.00000 0.00070 0.00070 1.90258 A22 1.54558 -0.00001 0.00000 -0.00222 -0.00222 1.54336 A23 1.86576 0.00000 0.00000 -0.00038 -0.00038 1.86538 A24 1.99410 0.00000 0.00000 0.00069 0.00068 1.99478 A25 1.72820 0.00000 0.00000 -0.00128 -0.00128 1.72692 A26 2.08070 0.00000 0.00000 0.00024 0.00024 2.08094 A27 2.09823 0.00001 0.00000 0.00067 0.00067 2.09889 A28 1.73935 -0.00001 0.00000 -0.00026 -0.00026 1.73909 A29 1.63682 0.00000 0.00000 -0.00125 -0.00125 1.63557 A30 2.01621 0.00000 0.00000 0.00033 0.00033 2.01654 A31 1.87923 0.00000 0.00000 0.00020 0.00020 1.87943 A32 1.91114 0.00000 0.00000 0.00006 0.00006 1.91120 A33 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A34 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A35 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A36 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A37 2.15579 0.00000 0.00000 0.00025 0.00025 2.15604 A38 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A39 1.87955 0.00000 0.00000 -0.00018 -0.00018 1.87937 A40 1.91114 -0.00001 0.00000 -0.00004 -0.00004 1.91110 A41 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A42 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94888 A43 1.84414 0.00000 0.00000 0.00015 0.00015 1.84429 A44 2.15629 -0.00001 0.00000 -0.00020 -0.00020 2.15609 A45 1.86558 0.00000 0.00000 -0.00010 -0.00010 1.86547 A46 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A47 1.87434 0.00001 0.00000 0.00002 0.00002 1.87437 A48 1.91804 0.00000 0.00000 -0.00023 -0.00023 1.91781 A49 1.91627 -0.00001 0.00000 -0.00018 -0.00018 1.91609 A50 1.91775 0.00000 0.00000 0.00021 0.00021 1.91796 A51 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A52 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A53 1.05438 0.00001 0.00000 -0.00019 -0.00019 1.05419 A54 1.82334 0.00000 0.00000 -0.00038 -0.00038 1.82296 A55 1.82291 0.00000 0.00000 0.00004 0.00004 1.82295 D1 -0.00117 0.00001 0.00000 0.00180 0.00180 0.00063 D2 2.89945 0.00001 0.00000 0.00093 0.00093 2.90038 D3 -2.90063 0.00001 0.00000 0.00095 0.00095 -2.89969 D4 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D5 -1.13899 -0.00001 0.00000 0.00017 0.00017 -1.13882 D6 -2.99710 0.00000 0.00000 0.00120 0.00120 -2.99589 D7 0.60239 -0.00001 0.00000 -0.00194 -0.00194 0.60045 D8 1.75919 0.00000 0.00000 0.00105 0.00105 1.76024 D9 -0.09891 0.00001 0.00000 0.00208 0.00208 -0.09683 D10 -2.78261 0.00000 0.00000 -0.00106 -0.00106 -2.78367 D11 1.13862 -0.00001 0.00000 0.00022 0.00022 1.13884 D12 2.99562 0.00000 0.00000 0.00099 0.00099 2.99661 D13 -0.59974 0.00000 0.00000 -0.00195 -0.00195 -0.60169 D14 -1.76074 0.00000 0.00000 0.00111 0.00111 -1.75963 D15 0.09625 0.00001 0.00000 0.00188 0.00188 0.09813 D16 2.78408 0.00000 0.00000 -0.00106 -0.00106 2.78302 D17 -0.98632 0.00000 0.00000 -0.00026 -0.00026 -0.98658 D18 1.25636 0.00000 0.00000 -0.00027 -0.00027 1.25609 D19 -3.02061 0.00001 0.00000 -0.00031 -0.00031 -3.02092 D20 -3.11352 0.00000 0.00000 -0.00036 -0.00036 -3.11388 D21 -0.87084 0.00000 0.00000 -0.00037 -0.00037 -0.87121 D22 1.13537 0.00001 0.00000 -0.00041 -0.00041 1.13496 D23 1.13297 -0.00001 0.00000 -0.00037 -0.00037 1.13261 D24 -2.90753 0.00000 0.00000 -0.00038 -0.00038 -2.90791 D25 -0.90132 0.00001 0.00000 -0.00042 -0.00042 -0.90174 D26 0.56753 0.00000 0.00000 0.00248 0.00248 0.57001 D27 -1.53766 0.00000 0.00000 0.00253 0.00253 -1.53512 D28 2.74840 0.00000 0.00000 0.00247 0.00247 2.75087 D29 -1.22245 0.00000 0.00000 0.00034 0.00034 -1.22210 D30 2.95555 0.00000 0.00000 0.00040 0.00040 2.95595 D31 0.95842 0.00000 0.00000 0.00034 0.00034 0.95876 D32 -3.01188 -0.00001 0.00000 -0.00035 -0.00035 -3.01223 D33 1.16612 -0.00001 0.00000 -0.00030 -0.00030 1.16582 D34 -0.83101 -0.00001 0.00000 -0.00036 -0.00036 -0.83137 D35 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D36 1.76804 -0.00001 0.00000 -0.00351 -0.00351 1.76453 D37 -2.01038 0.00000 0.00000 0.00095 0.00095 -2.00943 D38 -1.76352 -0.00001 0.00000 -0.00336 -0.00336 -1.76688 D39 0.00462 -0.00003 0.00000 -0.00698 -0.00698 -0.00236 D40 2.50938 -0.00001 0.00000 -0.00252 -0.00251 2.50686 D41 2.00909 0.00001 0.00000 0.00099 0.00099 2.01007 D42 -2.50596 0.00000 0.00000 -0.00263 -0.00264 -2.50859 D43 -0.00120 0.00001 0.00000 0.00183 0.00183 0.00063 D44 1.91081 -0.00001 0.00000 0.00023 0.00023 1.91104 D45 -0.09713 -0.00001 0.00000 -0.00129 -0.00129 -0.09843 D46 -2.69656 0.00001 0.00000 0.00255 0.00255 -2.69402 D47 0.98670 0.00000 0.00000 -0.00021 -0.00021 0.98649 D48 3.11410 -0.00001 0.00000 -0.00041 -0.00041 3.11370 D49 -1.13238 -0.00001 0.00000 -0.00038 -0.00038 -1.13277 D50 -1.25588 0.00000 0.00000 -0.00032 -0.00032 -1.25621 D51 0.87153 -0.00001 0.00000 -0.00052 -0.00053 0.87100 D52 2.90822 -0.00001 0.00000 -0.00050 -0.00050 2.90772 D53 3.02109 0.00000 0.00000 -0.00028 -0.00028 3.02081 D54 -1.13469 0.00000 0.00000 -0.00048 -0.00048 -1.13517 D55 0.90201 -0.00001 0.00000 -0.00046 -0.00046 0.90155 D56 0.09905 -0.00001 0.00000 -0.00163 -0.00163 0.09742 D57 -1.91091 -0.00001 0.00000 -0.00011 -0.00011 -1.91102 D58 2.69328 0.00000 0.00000 0.00239 0.00239 2.69567 D59 1.53396 0.00000 0.00000 0.00246 0.00246 1.53642 D60 -2.75202 0.00000 0.00000 0.00242 0.00242 -2.74960 D61 -0.57115 0.00000 0.00000 0.00247 0.00247 -0.56868 D62 -2.95629 0.00000 0.00000 0.00032 0.00032 -2.95597 D63 -0.95909 0.00000 0.00000 0.00028 0.00028 -0.95881 D64 1.22178 0.00000 0.00000 0.00033 0.00033 1.22211 D65 -1.16587 -0.00001 0.00000 -0.00054 -0.00054 -1.16641 D66 0.83134 -0.00001 0.00000 -0.00058 -0.00058 0.83076 D67 3.01221 -0.00001 0.00000 -0.00053 -0.00053 3.01167 D68 1.76903 0.00000 0.00000 0.00180 0.00180 1.77083 D69 -2.49462 0.00000 0.00000 0.00198 0.00198 -2.49264 D70 -0.42266 0.00000 0.00000 0.00183 0.00183 -0.42083 D71 0.00194 0.00000 0.00000 -0.00259 -0.00259 -0.00066 D72 2.09118 0.00000 0.00000 -0.00277 -0.00277 2.08842 D73 -2.15819 0.00001 0.00000 -0.00257 -0.00257 -2.16076 D74 -2.08701 0.00000 0.00000 -0.00274 -0.00274 -2.08976 D75 0.00223 0.00000 0.00000 -0.00292 -0.00292 -0.00068 D76 2.03604 0.00000 0.00000 -0.00272 -0.00272 2.03332 D77 2.16210 0.00000 0.00000 -0.00254 -0.00254 2.15956 D78 -2.03184 0.00000 0.00000 -0.00272 -0.00272 -2.03455 D79 0.00198 0.00000 0.00000 -0.00252 -0.00252 -0.00055 D80 0.45586 0.00000 0.00000 -0.00075 -0.00075 0.45511 D81 -1.26523 0.00000 0.00000 -0.00097 -0.00098 -1.26621 D82 -1.77195 0.00000 0.00000 0.00210 0.00210 -1.76984 D83 0.41964 -0.00001 0.00000 0.00213 0.00213 0.42177 D84 2.49144 0.00000 0.00000 0.00225 0.00225 2.49369 D85 -0.45452 0.00000 0.00000 -0.00102 -0.00102 -0.45554 D86 1.26730 0.00000 0.00000 -0.00152 -0.00152 1.26578 D87 -0.15742 0.00001 0.00000 0.00083 0.00083 -0.15659 D88 1.92811 0.00001 0.00000 0.00097 0.00097 1.92908 D89 -2.23989 0.00001 0.00000 0.00072 0.00072 -2.23917 D90 0.15668 0.00000 0.00000 0.00029 0.00029 0.15697 D91 -1.92903 0.00000 0.00000 0.00043 0.00043 -1.92860 D92 2.23930 0.00000 0.00000 0.00018 0.00018 2.23949 D93 -0.48304 0.00000 0.00000 -0.00020 -0.00020 -0.48324 D94 -1.57571 0.00000 0.00000 0.00005 0.00005 -1.57566 D95 1.57577 0.00001 0.00000 -0.00018 -0.00018 1.57559 D96 0.48311 0.00001 0.00000 0.00007 0.00007 0.48318 D97 -2.59546 0.00001 0.00000 0.00017 0.00017 -2.59530 D98 2.59506 0.00000 0.00000 0.00041 0.00041 2.59547 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003330 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.919281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118693 -0.702440 -0.657902 2 6 0 -2.118028 0.705313 -0.656505 3 6 0 -1.175146 1.364587 0.117605 4 6 0 0.739749 0.695567 -0.997018 5 6 0 0.739867 -0.693644 -0.998859 6 6 0 -1.177188 -1.364443 0.115279 7 1 0 -1.072482 2.444838 0.024855 8 1 0 -2.683209 1.246867 -1.412593 9 1 0 -2.684367 -1.241916 -1.415126 10 1 0 0.460651 1.346316 -1.808932 11 1 0 0.459127 -1.342855 -1.811359 12 1 0 -1.075130 -2.444512 0.019899 13 6 0 -0.730164 -0.780553 1.439912 14 1 0 -1.419788 -1.143806 2.214542 15 1 0 0.252568 -1.185672 1.705194 16 6 0 -0.729479 0.777615 1.441449 17 1 0 -1.419291 1.139984 2.216295 18 1 0 0.253438 1.181329 1.708058 19 8 0 1.822725 -1.148214 -0.250119 20 8 0 1.823389 1.147744 -0.247490 21 6 0 2.432204 -0.001036 0.334483 22 1 0 2.266207 -0.002321 1.420516 23 1 0 3.508683 -0.001161 0.118054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400894 1.386693 0.000000 4 C 3.200018 2.878009 2.314475 0.000000 5 C 2.878836 3.200289 3.024910 1.389212 0.000000 6 C 1.386539 2.400984 2.729032 3.025805 2.316544 7 H 3.386159 2.140879 1.089075 2.718153 3.765988 8 H 2.165187 1.088292 2.151655 3.491887 3.956540 9 H 1.088306 2.165167 3.379479 3.956416 3.492744 10 H 3.489310 2.896301 2.527392 1.077300 2.212604 11 H 2.895816 3.488611 3.704321 2.212931 1.077240 12 H 2.140854 3.386231 3.811665 3.766696 2.719857 13 C 2.516931 2.920434 2.558932 3.205963 2.848885 14 H 2.989014 3.485641 3.278571 4.284974 3.897781 15 H 3.382398 3.843589 3.326053 3.328416 2.791317 16 C 2.920232 2.516885 1.515163 2.848066 3.206039 17 H 3.484924 2.988336 2.124748 3.896708 4.285016 18 H 3.843613 3.382544 2.145688 2.791039 3.328594 19 O 3.987452 4.373814 3.928946 2.265000 1.392776 20 O 4.373972 3.987205 3.028452 1.393030 2.264792 21 C 4.710357 4.710160 3.863281 2.263306 2.263076 22 H 4.902788 4.902681 3.925420 2.943058 2.942960 23 H 5.723746 5.723542 4.878885 3.065259 3.064861 6 7 8 9 10 6 C 0.000000 7 H 3.811793 0.000000 8 H 3.379561 2.468974 0.000000 9 H 2.151451 4.273626 2.488785 0.000000 10 H 3.705850 2.630594 3.170304 4.092086 0.000000 11 H 2.527831 4.479300 4.091448 3.169976 2.689172 12 H 1.089065 4.889353 4.273667 2.468842 4.480360 13 C 1.515061 3.538745 4.007694 3.490417 4.061601 14 H 2.124721 4.218259 4.524120 3.844903 5.091670 15 H 2.145692 4.214249 4.925102 4.285458 4.336282 16 C 2.558825 2.214502 3.490389 4.007508 3.507821 17 H 3.277962 2.573972 3.844183 4.523393 4.447382 18 H 3.326348 2.487507 4.285634 4.925149 3.526951 19 O 3.029810 4.622538 5.233660 4.656168 3.241578 20 O 3.930159 3.184759 4.655826 5.233901 2.081967 21 C 3.864537 4.284973 5.547702 5.547993 3.208833 22 H 3.926320 4.368443 5.838124 5.838291 3.938044 23 H 4.880158 5.194100 6.499230 6.499538 3.849607 11 12 13 14 15 11 H 0.000000 12 H 2.630798 0.000000 13 C 3.507329 2.214542 0.000000 14 H 4.447226 2.574313 1.098902 0.000000 15 H 3.526119 2.487505 1.095563 1.748703 0.000000 16 C 4.060781 3.538698 1.558170 2.183130 2.210989 17 H 5.090672 4.217963 2.183147 2.283790 2.909469 18 H 4.335910 4.214463 2.210963 2.909031 2.367003 19 O 2.082007 3.186041 3.083605 4.072894 2.507996 20 O 3.241910 4.623550 3.617498 4.672366 3.424220 21 C 3.209073 4.286132 3.439505 4.436033 2.834259 22 H 3.937967 4.369274 3.095845 3.939546 2.352892 23 H 3.850009 5.195281 4.508058 5.476379 3.811084 16 17 18 19 20 16 C 0.000000 17 H 1.098880 0.000000 18 H 1.095532 1.748723 0.000000 19 O 3.617177 4.672228 3.424017 0.000000 20 O 3.083285 4.072502 2.507996 2.295960 0.000000 21 C 3.439173 4.435894 2.834029 1.424515 1.424446 22 H 3.095621 3.939672 2.352647 2.073830 2.073881 23 H 4.507758 5.476290 3.810908 2.072134 2.072154 21 22 23 21 C 0.000000 22 H 1.098647 0.000000 23 H 1.098020 1.800043 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 -2.109742 -0.702965 -0.727401 2 6 0 -2.109299 0.704789 -0.726512 3 6 0 -1.193247 1.364480 0.078828 4 6 0 0.758369 0.695307 -0.970074 5 6 0 0.758722 -0.693904 -0.971388 6 6 0 -1.194871 -1.364552 0.077461 7 1 0 -1.087636 2.444710 -0.010799 8 1 0 -2.648626 1.245985 -1.501504 9 1 0 -2.649388 -1.242800 -1.503139 10 1 0 0.506838 1.345716 -1.791217 11 1 0 0.505731 -1.343455 -1.792683 12 1 0 -1.089507 -2.444642 -0.014004 13 6 0 -0.793021 -0.780109 1.416249 14 1 0 -1.508430 -1.143168 2.167224 15 1 0 0.180217 -1.184994 1.714802 16 6 0 -0.792582 0.778060 1.417222 17 1 0 -1.508276 1.140622 2.168134 18 1 0 0.180695 1.182007 1.716804 19 8 0 1.815666 -1.148048 -0.186247 20 8 0 1.815956 1.147911 -0.184460 21 6 0 2.404862 -0.000570 0.418223 22 1 0 2.202192 -0.001474 1.498014 23 1 0 3.488052 -0.000628 0.238363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100958 1.0126357 0.9485718 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 650.5172920440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001195 0.000003 0.000283 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668862 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000040029 0.000015226 -0.000013547 2 6 0.000032322 -0.000002591 0.000010514 3 6 -0.000029866 -0.000014706 0.000006739 4 6 0.000057378 0.000016262 -0.000012647 5 6 -0.000068457 -0.000026589 0.000028722 6 6 0.000055716 -0.000010967 -0.000009295 7 1 0.000008526 -0.000001684 -0.000007012 8 1 0.000001881 0.000000453 -0.000002604 9 1 -0.000001031 0.000001951 0.000000849 10 1 -0.000011231 -0.000001503 0.000009584 11 1 0.000016796 -0.000000642 -0.000015815 12 1 -0.000016172 -0.000002857 0.000005879 13 6 -0.000005118 0.000001809 0.000026876 14 1 0.000005983 0.000001972 0.000001429 15 1 0.000002481 -0.000002148 -0.000022340 16 6 -0.000001929 0.000005393 -0.000004466 17 1 0.000000418 -0.000000180 0.000001422 18 1 0.000014601 0.000003477 -0.000008123 19 8 0.000019186 0.000028748 0.000000227 20 8 -0.000005088 -0.000022776 0.000014627 21 6 -0.000023413 0.000005744 -0.000014644 22 1 -0.000012858 0.000000797 0.000004141 23 1 -0.000000098 0.000004808 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068457 RMS 0.000018408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029121 RMS 0.000005581 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00102 0.00109 0.00219 0.00479 Eigenvalues --- 0.00520 0.01369 0.01407 0.01471 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12157 0.12719 0.15487 0.16204 Eigenvalues --- 0.16908 0.18903 0.23029 0.23914 0.25532 Eigenvalues --- 0.26021 0.27568 0.28227 0.29804 0.30384 Eigenvalues --- 0.30980 0.32066 0.33292 0.33989 0.35164 Eigenvalues --- 0.35185 0.36042 0.36145 0.38809 0.38925 Eigenvalues --- 0.40741 0.40979 0.43197 Eigenvectors required to have negative eigenvalues: R12 R6 D42 D40 D58 1 0.56520 0.56453 -0.17186 0.17128 0.15009 D46 R9 D36 D38 D7 1 -0.14968 -0.13123 -0.11600 0.11538 -0.10618 RFO step: Lambda0=5.560627601D-09 Lambda=-2.66646324D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055845 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62018 0.00003 0.00000 0.00012 0.00012 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62047 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 4.37372 0.00000 0.00000 0.00222 0.00222 4.37595 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 2.86324 -0.00001 0.00000 -0.00008 -0.00008 2.86316 R9 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R10 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R11 2.63244 -0.00001 0.00000 -0.00025 -0.00025 2.63220 R12 4.37763 -0.00001 0.00000 -0.00181 -0.00181 4.37582 R13 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R14 2.63197 0.00000 0.00000 0.00023 0.00023 2.63219 R15 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R16 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R17 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R18 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R19 2.94451 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44632 0.00000 0.00000 -0.00468 -0.00468 4.44164 R21 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R22 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R23 4.44586 -0.00001 0.00000 -0.00431 -0.00431 4.44155 R24 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R25 2.69181 -0.00002 0.00000 -0.00002 -0.00002 2.69179 R26 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R27 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 A1 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A3 2.09932 0.00001 0.00000 0.00006 0.00006 2.09939 A4 2.06724 0.00001 0.00000 0.00017 0.00017 2.06741 A5 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A6 2.09945 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A7 1.72773 0.00000 0.00000 -0.00038 -0.00038 1.72735 A8 2.08074 0.00000 0.00000 0.00007 0.00007 2.08082 A9 2.09852 0.00001 0.00000 0.00026 0.00026 2.09878 A10 1.73930 -0.00001 0.00000 -0.00002 -0.00002 1.73929 A11 1.63628 0.00000 0.00000 -0.00056 -0.00056 1.63573 A12 2.01633 0.00000 0.00000 0.00009 0.00009 2.01643 A13 1.86478 -0.00001 0.00000 -0.00049 -0.00049 1.86429 A14 1.54479 0.00000 0.00000 -0.00063 -0.00063 1.54416 A15 1.86570 0.00000 0.00000 -0.00018 -0.00018 1.86553 A16 2.21815 0.00000 0.00000 0.00038 0.00038 2.21853 A17 1.90207 0.00000 0.00000 0.00021 0.00021 1.90228 A18 1.99431 0.00000 0.00000 0.00022 0.00022 1.99453 A19 1.86383 0.00001 0.00000 0.00047 0.00047 1.86430 A20 2.21885 0.00000 0.00000 -0.00033 -0.00033 2.21852 A21 1.90258 -0.00001 0.00000 -0.00030 -0.00030 1.90228 A22 1.54336 0.00000 0.00000 0.00081 0.00081 1.54418 A23 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A24 1.99478 0.00001 0.00000 -0.00025 -0.00026 1.99453 A25 1.72692 0.00000 0.00000 0.00045 0.00045 1.72737 A26 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A27 2.09889 0.00000 0.00000 -0.00013 -0.00013 2.09876 A28 1.73909 0.00001 0.00000 0.00016 0.00016 1.73925 A29 1.63557 0.00000 0.00000 0.00021 0.00021 1.63578 A30 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A31 1.87943 0.00000 0.00000 0.00003 0.00003 1.87946 A32 1.91120 0.00000 0.00000 -0.00019 -0.00019 1.91101 A33 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A34 1.84419 0.00000 0.00000 0.00008 0.00008 1.84427 A35 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A36 1.94889 0.00000 0.00000 0.00003 0.00003 1.94891 A37 2.15604 0.00000 0.00000 -0.00030 -0.00030 2.15574 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.87937 0.00000 0.00000 0.00011 0.00011 1.87947 A40 1.91110 0.00000 0.00000 -0.00011 -0.00011 1.91099 A41 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A42 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A43 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15609 0.00000 0.00000 -0.00030 -0.00030 2.15579 A45 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A46 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A47 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A49 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A50 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A51 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A52 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A53 1.05419 0.00000 0.00000 0.00121 0.00121 1.05540 A54 1.82296 0.00000 0.00000 0.00084 0.00084 1.82380 A55 1.82295 0.00000 0.00000 0.00079 0.00079 1.82375 D1 0.00063 -0.00001 0.00000 -0.00063 -0.00063 0.00001 D2 2.90038 0.00000 0.00000 -0.00029 -0.00029 2.90008 D3 -2.89969 0.00000 0.00000 -0.00038 -0.00038 -2.90006 D4 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D5 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13884 D6 -2.99589 0.00000 0.00000 -0.00044 -0.00044 -2.99634 D7 0.60045 0.00000 0.00000 0.00049 0.00049 0.60094 D8 1.76024 0.00000 0.00000 -0.00027 -0.00027 1.75997 D9 -0.09683 -0.00001 0.00000 -0.00070 -0.00070 -0.09753 D10 -2.78367 0.00000 0.00000 0.00023 0.00023 -2.78344 D11 1.13884 0.00000 0.00000 -0.00005 -0.00005 1.13879 D12 2.99661 0.00000 0.00000 -0.00028 -0.00028 2.99632 D13 -0.60169 0.00000 0.00000 0.00078 0.00078 -0.60091 D14 -1.75963 0.00000 0.00000 -0.00039 -0.00039 -1.76002 D15 0.09813 0.00000 0.00000 -0.00062 -0.00062 0.09751 D16 2.78302 0.00000 0.00000 0.00044 0.00044 2.78346 D17 -0.98658 0.00000 0.00000 0.00009 0.00009 -0.98649 D18 1.25609 0.00000 0.00000 0.00016 0.00016 1.25625 D19 -3.02092 0.00000 0.00000 0.00017 0.00017 -3.02075 D20 -3.11388 0.00000 0.00000 0.00013 0.00013 -3.11375 D21 -0.87121 0.00000 0.00000 0.00020 0.00020 -0.87102 D22 1.13496 0.00000 0.00000 0.00021 0.00021 1.13517 D23 1.13261 0.00001 0.00000 0.00016 0.00016 1.13276 D24 -2.90791 0.00000 0.00000 0.00023 0.00023 -2.90768 D25 -0.90174 0.00000 0.00000 0.00024 0.00024 -0.90150 D26 0.57001 0.00000 0.00000 -0.00086 -0.00086 0.56915 D27 -1.53512 0.00000 0.00000 -0.00092 -0.00092 -1.53604 D28 2.75087 0.00000 0.00000 -0.00091 -0.00091 2.74996 D29 -1.22210 0.00000 0.00000 -0.00013 -0.00013 -1.22223 D30 2.95595 0.00000 0.00000 -0.00019 -0.00019 2.95576 D31 0.95876 0.00000 0.00000 -0.00017 -0.00017 0.95858 D32 -3.01223 0.00000 0.00000 0.00015 0.00015 -3.01207 D33 1.16582 0.00000 0.00000 0.00010 0.00010 1.16592 D34 -0.83137 0.00000 0.00000 0.00011 0.00011 -0.83126 D35 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D36 1.76453 0.00001 0.00000 0.00130 0.00130 1.76583 D37 -2.00943 -0.00001 0.00000 -0.00028 -0.00028 -2.00971 D38 -1.76688 0.00000 0.00000 0.00105 0.00105 -1.76582 D39 -0.00236 0.00002 0.00000 0.00238 0.00238 0.00002 D40 2.50686 0.00000 0.00000 0.00080 0.00080 2.50766 D41 2.01007 0.00000 0.00000 -0.00038 -0.00038 2.00969 D42 -2.50859 0.00001 0.00000 0.00094 0.00094 -2.50765 D43 0.00063 -0.00001 0.00000 -0.00064 -0.00064 -0.00001 D44 1.91104 0.00000 0.00000 -0.00088 -0.00088 1.91015 D45 -0.09843 0.00001 0.00000 -0.00033 -0.00033 -0.09875 D46 -2.69402 0.00000 0.00000 -0.00162 -0.00162 -2.69563 D47 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D48 3.11370 0.00000 0.00000 0.00008 0.00008 3.11378 D49 -1.13277 0.00000 0.00000 0.00004 0.00004 -1.13273 D50 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25622 D51 0.87100 0.00000 0.00000 0.00004 0.00004 0.87105 D52 2.90772 0.00000 0.00000 0.00000 0.00000 2.90772 D53 3.02081 -0.00001 0.00000 -0.00002 -0.00002 3.02079 D54 -1.13517 -0.00001 0.00000 0.00004 0.00004 -1.13514 D55 0.90155 -0.00001 0.00000 -0.00001 -0.00001 0.90154 D56 0.09742 0.00001 0.00000 0.00134 0.00134 0.09876 D57 -1.91102 0.00000 0.00000 0.00087 0.00087 -1.91015 D58 2.69567 -0.00001 0.00000 -0.00004 -0.00004 2.69562 D59 1.53642 0.00000 0.00000 -0.00051 -0.00051 1.53591 D60 -2.74960 0.00000 0.00000 -0.00049 -0.00049 -2.75009 D61 -0.56868 0.00000 0.00000 -0.00058 -0.00058 -0.56927 D62 -2.95597 0.00000 0.00000 0.00013 0.00013 -2.95584 D63 -0.95881 0.00000 0.00000 0.00015 0.00015 -0.95866 D64 1.22211 0.00000 0.00000 0.00005 0.00005 1.22216 D65 -1.16641 0.00001 0.00000 0.00039 0.00039 -1.16601 D66 0.83076 0.00001 0.00000 0.00041 0.00041 0.83117 D67 3.01167 0.00001 0.00000 0.00032 0.00032 3.01199 D68 1.77083 0.00000 0.00000 0.00037 0.00037 1.77119 D69 -2.49264 0.00001 0.00000 0.00036 0.00036 -2.49228 D70 -0.42083 0.00001 0.00000 0.00046 0.00046 -0.42037 D71 -0.00066 0.00000 0.00000 0.00073 0.00073 0.00008 D72 2.08842 0.00000 0.00000 0.00086 0.00086 2.08927 D73 -2.16076 0.00000 0.00000 0.00086 0.00086 -2.15990 D74 -2.08976 0.00000 0.00000 0.00066 0.00066 -2.08910 D75 -0.00068 0.00000 0.00000 0.00078 0.00078 0.00010 D76 2.03332 0.00000 0.00000 0.00078 0.00078 2.03411 D77 2.15956 0.00000 0.00000 0.00052 0.00052 2.16008 D78 -2.03455 0.00000 0.00000 0.00064 0.00064 -2.03391 D79 -0.00055 0.00000 0.00000 0.00065 0.00065 0.00010 D80 0.45511 0.00000 0.00000 -0.00068 -0.00068 0.45443 D81 -1.26621 0.00000 0.00000 -0.00137 -0.00137 -1.26758 D82 -1.76984 0.00000 0.00000 -0.00147 -0.00147 -1.77131 D83 0.42177 0.00000 0.00000 -0.00154 -0.00154 0.42023 D84 2.49369 0.00000 0.00000 -0.00154 -0.00154 2.49215 D85 -0.45554 0.00000 0.00000 0.00117 0.00117 -0.45437 D86 1.26578 0.00000 0.00000 0.00194 0.00194 1.26772 D87 -0.15659 0.00000 0.00000 -0.00153 -0.00153 -0.15812 D88 1.92908 0.00000 0.00000 -0.00160 -0.00160 1.92748 D89 -2.23917 0.00000 0.00000 -0.00147 -0.00147 -2.24065 D90 0.15697 0.00000 0.00000 0.00114 0.00114 0.15812 D91 -1.92860 0.00000 0.00000 0.00111 0.00111 -1.92749 D92 2.23949 0.00000 0.00000 0.00115 0.00115 2.24064 D93 -0.48324 0.00000 0.00000 0.00081 0.00081 -0.48243 D94 -1.57566 -0.00001 0.00000 -0.00071 -0.00071 -1.57637 D95 1.57559 0.00000 0.00000 0.00076 0.00077 1.57636 D96 0.48318 0.00000 0.00000 -0.00076 -0.00076 0.48242 D97 -2.59530 0.00000 0.00000 0.00067 0.00067 -2.59463 D98 2.59547 -0.00001 0.00000 -0.00085 -0.00085 2.59462 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003985 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.305416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118667 -0.702455 -0.657825 2 6 0 -2.118183 0.705298 -0.656318 3 6 0 -1.175656 1.364801 0.117872 4 6 0 0.740082 0.695355 -0.997491 5 6 0 0.739564 -0.693863 -0.998965 6 6 0 -1.176598 -1.364255 0.114960 7 1 0 -1.073020 2.445036 0.024968 8 1 0 -2.683580 1.246815 -1.412282 9 1 0 -2.684426 -1.241964 -1.414953 10 1 0 0.460417 1.346325 -1.808994 11 1 0 0.459424 -1.342892 -1.811858 12 1 0 -1.074707 -2.444361 0.019760 13 6 0 -0.729667 -0.780380 1.439699 14 1 0 -1.419239 -1.143756 2.214296 15 1 0 0.253105 -1.185481 1.704792 16 6 0 -0.729072 0.777796 1.441344 17 1 0 -1.418291 1.140065 2.216772 18 1 0 0.254033 1.181590 1.707192 19 8 0 1.822701 -1.148379 -0.250371 20 8 0 1.823555 1.147470 -0.247927 21 6 0 2.431518 -0.001303 0.334926 22 1 0 2.264098 -0.002397 1.420762 23 1 0 3.508253 -0.001476 0.119876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386605 0.000000 4 C 3.200265 2.878572 2.315652 0.000000 5 C 2.878530 3.200278 3.025473 1.389219 0.000000 6 C 1.386604 2.400938 2.729057 3.025426 2.315584 7 H 3.386191 2.140842 1.089070 2.719218 3.766509 8 H 2.165176 1.088299 2.151541 3.492509 3.956637 9 H 1.088299 2.165176 3.379521 3.956607 3.492445 10 H 3.489178 2.896335 2.527823 1.077271 2.212790 11 H 2.896292 3.489185 3.705259 2.212784 1.077271 12 H 2.140843 3.386189 3.811762 3.766440 2.719121 13 C 2.516943 2.920361 2.558893 3.205909 2.848369 14 H 2.988817 3.485392 3.278290 4.284924 3.897163 15 H 3.382392 3.843553 3.326200 3.328217 2.790812 16 C 2.920382 2.516957 1.515120 2.848355 3.205897 17 H 3.485501 2.988899 2.124796 3.897157 4.284926 18 H 3.843520 3.382373 2.145580 2.790695 3.328115 19 O 3.987387 4.373955 3.929608 2.264864 1.392898 20 O 4.373940 3.987430 3.029242 1.392898 2.264862 21 C 4.709708 4.709738 3.863296 2.263100 2.263098 22 H 4.900942 4.900968 3.924112 2.942351 2.942347 23 H 5.723498 5.723530 4.879110 3.065428 3.065427 6 7 8 9 10 6 C 0.000000 7 H 3.811761 0.000000 8 H 3.379519 2.468871 0.000000 9 H 2.151542 4.273637 2.488781 0.000000 10 H 3.705220 2.630971 3.170488 4.092010 0.000000 11 H 2.527776 4.480035 4.092031 3.170413 2.689219 12 H 1.089070 4.889400 4.273639 2.468877 4.479983 13 C 1.515121 3.538738 4.007629 3.490441 4.061180 14 H 2.124784 4.218111 4.523877 3.844710 5.091216 15 H 2.145595 4.214389 4.925072 4.285451 4.335864 16 C 2.558897 2.214523 3.490453 4.007651 3.507535 17 H 3.278360 2.574135 3.844786 4.524001 4.447345 18 H 3.326144 2.487417 4.285434 4.925033 3.526088 19 O 3.029169 4.623164 5.233886 4.656094 3.241708 20 O 3.929550 3.185639 4.656163 5.233855 2.081975 21 C 3.863226 4.285141 5.547500 5.547450 3.209009 22 H 3.924049 4.367439 5.836624 5.836583 3.937467 23 H 4.879038 5.194467 6.499579 6.499522 3.850508 11 12 13 14 15 11 H 0.000000 12 H 2.630896 0.000000 13 C 3.507561 2.214523 0.000000 14 H 4.447353 2.574154 1.098887 0.000000 15 H 3.526213 2.487408 1.095547 1.748734 0.000000 16 C 4.061177 3.538737 1.558177 2.183151 2.211003 17 H 5.091243 4.218178 2.183153 2.283823 2.909270 18 H 4.335771 4.214321 2.211006 2.909335 2.367072 19 O 2.081971 3.185516 3.083237 4.072442 2.507524 20 O 3.241702 4.623075 3.617130 4.672042 3.423753 21 C 3.209002 4.285029 3.438106 4.434586 2.832718 22 H 3.937462 4.367335 3.093258 3.936923 2.350415 23 H 3.850500 5.194346 4.506506 5.474630 3.809175 16 17 18 19 20 16 C 0.000000 17 H 1.098887 0.000000 18 H 1.095546 1.748733 0.000000 19 O 3.617125 4.672024 3.423672 0.000000 20 O 3.083212 4.072391 2.507400 2.295850 0.000000 21 C 3.438093 4.434534 2.832629 1.424434 1.424436 22 H 3.093249 3.936857 2.350367 2.073835 2.073836 23 H 4.506491 5.474571 3.809089 2.072089 2.072092 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800063 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 -2.109621 -0.703934 -0.726652 2 6 0 -2.109665 0.703820 -0.726699 3 6 0 -1.194082 1.364531 0.078187 4 6 0 0.758506 0.694576 -0.971005 5 6 0 0.758509 -0.694643 -0.970946 6 6 0 -1.194001 -1.364526 0.078287 7 1 0 -1.088729 2.444702 -0.012398 8 1 0 -2.649356 1.244290 -1.501954 9 1 0 -2.649269 -1.244490 -1.501877 10 1 0 0.506224 1.344546 -1.792227 11 1 0 0.506239 -1.344673 -1.792124 12 1 0 -1.088583 -2.444698 -0.012209 13 6 0 -0.792324 -0.779023 1.416731 14 1 0 -1.507573 -1.141804 2.167970 15 1 0 0.181058 -1.183461 1.715360 16 6 0 -0.792312 0.779154 1.416657 17 1 0 -1.507484 1.142019 2.167930 18 1 0 0.181103 1.183611 1.715150 19 8 0 1.815864 -1.147925 -0.185646 20 8 0 1.815857 1.147925 -0.185734 21 6 0 2.404150 0.000024 0.418627 22 1 0 2.200105 0.000065 1.498180 23 1 0 3.487542 0.000020 0.240113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127400 0.9486781 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 650.5331474961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000379 -0.000040 -0.000092 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000000830 -0.000000611 0.000001647 2 6 0.000001223 0.000001358 0.000002509 3 6 -0.000000832 -0.000002796 -0.000000215 4 6 -0.000001309 0.000002000 -0.000001123 5 6 -0.000003924 -0.000001470 -0.000000772 6 6 0.000000684 0.000001019 -0.000000317 7 1 0.000000475 -0.000000206 -0.000001799 8 1 0.000000840 -0.000000164 -0.000000676 9 1 0.000000683 0.000000222 -0.000000490 10 1 -0.000001086 0.000000107 0.000000694 11 1 -0.000000872 -0.000000277 0.000000083 12 1 -0.000000193 0.000000054 -0.000001461 13 6 0.000000102 -0.000000006 0.000001876 14 1 0.000000169 -0.000000406 0.000000754 15 1 0.000000664 -0.000001069 -0.000000885 16 6 -0.000000064 0.000000625 0.000000624 17 1 -0.000000178 0.000000423 0.000000509 18 1 0.000000765 0.000001025 0.000000502 19 8 0.000002273 -0.000002270 0.000000462 20 8 0.000001033 0.000002181 -0.000000024 21 6 0.000002268 -0.000000043 -0.000000139 22 1 -0.000001503 0.000000093 -0.000001556 23 1 -0.000000387 0.000000213 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003924 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002549 RMS 0.000000585 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00516 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12157 0.12719 0.15487 0.16206 Eigenvalues --- 0.16908 0.18912 0.23052 0.23914 0.25532 Eigenvalues --- 0.26021 0.27571 0.28226 0.29804 0.30384 Eigenvalues --- 0.30980 0.32067 0.33295 0.33996 0.35164 Eigenvalues --- 0.35185 0.36042 0.36145 0.38809 0.38926 Eigenvalues --- 0.40742 0.40983 0.43196 Eigenvectors required to have negative eigenvalues: R12 R6 D42 D40 D58 1 0.56520 0.56490 -0.17142 0.17090 0.15012 D46 R9 D36 D38 D7 1 -0.14970 -0.13091 -0.11640 0.11585 -0.10645 RFO step: Lambda0=3.011157296D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005843 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 4.37595 0.00000 0.00000 -0.00006 -0.00006 4.37589 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R10 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R11 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R12 4.37582 0.00000 0.00000 0.00006 0.00006 4.37588 R13 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R14 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44164 0.00000 0.00000 -0.00046 -0.00046 4.44118 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R23 4.44155 0.00000 0.00000 -0.00034 -0.00034 4.44121 R24 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A9 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A10 1.73929 0.00000 0.00000 -0.00004 -0.00004 1.73925 A11 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A12 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A13 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A14 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A15 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A16 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A17 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A18 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A19 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A20 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A21 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A22 1.54418 0.00000 0.00000 -0.00003 -0.00003 1.54414 A23 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A24 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A25 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A28 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A29 1.63578 0.00000 0.00000 -0.00001 -0.00001 1.63578 A30 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A31 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A32 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A36 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A37 2.15574 0.00000 0.00000 -0.00004 -0.00004 2.15570 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A40 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15569 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05540 0.00000 0.00000 0.00011 0.00011 1.05552 A54 1.82380 0.00000 0.00000 0.00015 0.00015 1.82395 A55 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D3 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -1.13884 0.00000 0.00000 0.00001 0.00001 -1.13883 D6 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D7 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D8 1.75997 0.00000 0.00000 -0.00003 -0.00003 1.75994 D9 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D10 -2.78344 0.00000 0.00000 -0.00005 -0.00005 -2.78349 D11 1.13879 0.00000 0.00000 0.00003 0.00003 1.13882 D12 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D13 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D14 -1.76002 0.00000 0.00000 0.00008 0.00008 -1.75994 D15 0.09751 0.00000 0.00000 0.00003 0.00003 0.09754 D16 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D17 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D18 1.25625 0.00000 0.00000 -0.00002 -0.00002 1.25622 D19 -3.02075 0.00000 0.00000 -0.00004 -0.00004 -3.02079 D20 -3.11375 0.00000 0.00000 0.00000 0.00000 -3.11376 D21 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D22 1.13517 0.00000 0.00000 -0.00002 -0.00002 1.13514 D23 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13275 D24 -2.90768 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D25 -0.90150 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D26 0.56915 0.00000 0.00000 0.00007 0.00007 0.56922 D27 -1.53604 0.00000 0.00000 0.00008 0.00008 -1.53596 D28 2.74996 0.00000 0.00000 0.00008 0.00008 2.75004 D29 -1.22223 0.00000 0.00000 0.00004 0.00004 -1.22219 D30 2.95576 0.00000 0.00000 0.00006 0.00006 2.95582 D31 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D32 -3.01207 0.00000 0.00000 0.00006 0.00006 -3.01201 D33 1.16592 0.00000 0.00000 0.00008 0.00008 1.16600 D34 -0.83126 0.00000 0.00000 0.00008 0.00008 -0.83118 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D37 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D38 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76580 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.50766 0.00000 0.00000 -0.00002 -0.00002 2.50764 D41 2.00969 0.00000 0.00000 0.00005 0.00005 2.00974 D42 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.91015 0.00000 0.00000 -0.00012 -0.00012 1.91003 D45 -0.09875 0.00000 0.00000 -0.00015 -0.00015 -0.09890 D46 -2.69563 0.00000 0.00000 -0.00013 -0.00013 -2.69577 D47 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D48 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D49 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D50 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D51 0.87105 0.00000 0.00000 -0.00002 -0.00002 0.87103 D52 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D53 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D54 -1.13514 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D55 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D56 0.09876 0.00000 0.00000 0.00014 0.00014 0.09890 D57 -1.91015 0.00000 0.00000 0.00013 0.00013 -1.91003 D58 2.69562 0.00000 0.00000 0.00015 0.00015 2.69577 D59 1.53591 0.00000 0.00000 0.00006 0.00006 1.53597 D60 -2.75009 0.00000 0.00000 0.00005 0.00005 -2.75004 D61 -0.56927 0.00000 0.00000 0.00005 0.00005 -0.56921 D62 -2.95584 0.00000 0.00000 0.00003 0.00003 -2.95581 D63 -0.95866 0.00000 0.00000 0.00003 0.00003 -0.95863 D64 1.22216 0.00000 0.00000 0.00003 0.00003 1.22219 D65 -1.16601 0.00000 0.00000 0.00002 0.00002 -1.16600 D66 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D67 3.01199 0.00000 0.00000 0.00001 0.00001 3.01201 D68 1.77119 0.00000 0.00000 0.00005 0.00005 1.77125 D69 -2.49228 0.00000 0.00000 0.00006 0.00006 -2.49223 D70 -0.42037 0.00000 0.00000 0.00006 0.00006 -0.42031 D71 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D72 2.08927 0.00000 0.00000 -0.00009 -0.00009 2.08918 D73 -2.15990 0.00000 0.00000 -0.00009 -0.00009 -2.16000 D74 -2.08910 0.00000 0.00000 -0.00009 -0.00009 -2.08918 D75 0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D76 2.03411 0.00000 0.00000 -0.00010 -0.00010 2.03400 D77 2.16008 0.00000 0.00000 -0.00009 -0.00009 2.15999 D78 -2.03391 0.00000 0.00000 -0.00010 -0.00010 -2.03402 D79 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D80 0.45443 0.00000 0.00000 0.00000 0.00000 0.45442 D81 -1.26758 0.00000 0.00000 -0.00018 -0.00018 -1.26776 D82 -1.77131 0.00000 0.00000 0.00007 0.00007 -1.77125 D83 0.42023 0.00000 0.00000 0.00008 0.00008 0.42031 D84 2.49215 0.00000 0.00000 0.00007 0.00007 2.49223 D85 -0.45437 0.00000 0.00000 -0.00005 -0.00005 -0.45442 D86 1.26772 0.00000 0.00000 0.00004 0.00004 1.26776 D87 -0.15812 0.00000 0.00000 -0.00023 -0.00023 -0.15835 D88 1.92748 0.00000 0.00000 -0.00024 -0.00024 1.92724 D89 -2.24065 0.00000 0.00000 -0.00023 -0.00023 -2.24088 D90 0.15812 0.00000 0.00000 0.00023 0.00023 0.15835 D91 -1.92749 0.00000 0.00000 0.00025 0.00024 -1.92724 D92 2.24064 0.00000 0.00000 0.00023 0.00023 2.24087 D93 -0.48243 0.00000 0.00000 0.00010 0.00010 -0.48233 D94 -1.57637 0.00000 0.00000 -0.00008 -0.00008 -1.57645 D95 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D96 0.48242 0.00000 0.00000 -0.00009 -0.00009 0.48233 D97 -2.59463 0.00000 0.00000 0.00009 0.00009 -2.59454 D98 2.59462 0.00000 0.00000 -0.00008 -0.00008 2.59453 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.901087D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(4,20) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 2.3156 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0773 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5151 -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) 2.3504 -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) 2.3504 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -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(2,1,6) 118.4538 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 98.97 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.2513 -DE/DX = 0.0 ! ! A10 A(4,3,7) 99.6539 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7202 -DE/DX = 0.0 ! ! A12 A(7,3,16) 115.5327 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.8159 -DE/DX = 0.0 ! ! A14 A(3,4,10) 88.474 -DE/DX = 0.0 ! ! A15 A(3,4,20) 106.887 -DE/DX = 0.0 ! ! A16 A(5,4,10) 127.1124 -DE/DX = 0.0 ! ! A17 A(5,4,20) 108.9926 -DE/DX = 0.0 ! ! A18 A(10,4,20) 114.2783 -DE/DX = 0.0 ! ! A19 A(4,5,6) 106.8167 -DE/DX = 0.0 ! ! A20 A(4,5,11) 127.1118 -DE/DX = 0.0 ! ! A21 A(4,5,19) 108.9928 -DE/DX = 0.0 ! ! A22 A(6,5,11) 88.4748 -DE/DX = 0.0 ! ! A23 A(6,5,19) 106.8863 -DE/DX = 0.0 ! ! A24 A(11,5,19) 114.278 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.9709 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,13) 120.2502 -DE/DX = 0.0 ! ! A28 A(5,6,12) 99.6517 -DE/DX = 0.0 ! ! A29 A(5,6,13) 93.7236 -DE/DX = 0.0 ! ! A30 A(12,6,13) 115.5327 -DE/DX = 0.0 ! ! A31 A(6,13,14) 107.685 -DE/DX = 0.0 ! ! A32 A(6,13,15) 109.4927 -DE/DX = 0.0 ! ! A33 A(6,13,16) 112.7307 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6692 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2792 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6646 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5148 -DE/DX = 0.0 ! ! A38 A(3,16,13) 112.7305 -DE/DX = 0.0 ! ! A39 A(3,16,17) 107.686 -DE/DX = 0.0 ! ! A40 A(3,16,18) 109.4917 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2793 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6649 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6692 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5178 -DE/DX = 0.0 ! ! A45 A(5,19,21) 106.883 -DE/DX = 0.0 ! ! A46 A(4,20,21) 106.8831 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0599 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4701 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.4959 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.4931 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1625 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -166.1614 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -65.2505 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6776 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 34.4312 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 100.8389 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) -5.5881 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -159.4793 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 65.2478 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 171.6768 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -34.4296 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -100.842 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 5.587 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 159.4806 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -56.5217 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 71.9777 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -173.0764 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.4049 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -49.9055 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 65.0404 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 64.9026 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -166.598 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -51.6521 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 32.6098 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -88.0089 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 157.5612 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -70.0287 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 169.3527 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 54.9227 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) -172.579 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 66.8024 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -47.6276 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0006 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 101.1746 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -115.148 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -101.1743 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0009 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 143.6783 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 115.147 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -143.6778 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) -0.0004 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 109.4437 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) -5.658 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -154.4485 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 56.5234 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 178.4065 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -64.9007 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -71.9759 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 49.9072 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 166.6001 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) 173.0784 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) -65.0386 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 51.6543 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 5.6586 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) -109.4438 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) 154.4478 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 88.0014 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) -157.5686 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -32.6166 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) -169.3572 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -54.9272 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 70.0248 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -66.8075 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 47.6225 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) 172.5745 -DE/DX = 0.0 ! ! D68 D(6,13,15,22) 101.4819 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.7974 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0854 -DE/DX = 0.0 ! ! D71 D(6,13,16,3) 0.0043 -DE/DX = 0.0 ! ! D72 D(6,13,16,17) 119.7064 -DE/DX = 0.0 ! ! D73 D(6,13,16,18) -123.7533 -DE/DX = 0.0 ! ! D74 D(14,13,16,3) -119.6966 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0055 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5458 -DE/DX = 0.0 ! ! D77 D(15,13,16,3) 123.7634 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5346 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0057 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0367 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6267 -DE/DX = 0.0 ! ! D82 D(3,16,18,22) -101.4888 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0777 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7899 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0333 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6349 -DE/DX = 0.0 ! ! D87 D(5,19,21,20) -9.0596 -DE/DX = 0.0 ! ! D88 D(5,19,21,22) 110.4366 -DE/DX = 0.0 ! ! D89 D(5,19,21,23) -128.3796 -DE/DX = 0.0 ! ! D90 D(4,20,21,19) 9.0593 -DE/DX = 0.0 ! ! D91 D(4,20,21,22) -110.4369 -DE/DX = 0.0 ! ! D92 D(4,20,21,23) 128.3793 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.6412 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3195 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3188 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.6405 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6612 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.6606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118667 -0.702455 -0.657825 2 6 0 -2.118183 0.705298 -0.656318 3 6 0 -1.175656 1.364801 0.117872 4 6 0 0.740082 0.695355 -0.997491 5 6 0 0.739564 -0.693863 -0.998965 6 6 0 -1.176598 -1.364255 0.114960 7 1 0 -1.073020 2.445036 0.024968 8 1 0 -2.683580 1.246815 -1.412282 9 1 0 -2.684426 -1.241964 -1.414953 10 1 0 0.460417 1.346325 -1.808994 11 1 0 0.459424 -1.342892 -1.811858 12 1 0 -1.074707 -2.444361 0.019760 13 6 0 -0.729667 -0.780380 1.439699 14 1 0 -1.419239 -1.143756 2.214296 15 1 0 0.253105 -1.185481 1.704792 16 6 0 -0.729072 0.777796 1.441344 17 1 0 -1.418291 1.140065 2.216772 18 1 0 0.254033 1.181590 1.707192 19 8 0 1.822701 -1.148379 -0.250371 20 8 0 1.823555 1.147470 -0.247927 21 6 0 2.431518 -0.001303 0.334926 22 1 0 2.264098 -0.002397 1.420762 23 1 0 3.508253 -0.001476 0.119876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386605 0.000000 4 C 3.200265 2.878572 2.315652 0.000000 5 C 2.878530 3.200278 3.025473 1.389219 0.000000 6 C 1.386604 2.400938 2.729057 3.025426 2.315584 7 H 3.386191 2.140842 1.089070 2.719218 3.766509 8 H 2.165176 1.088299 2.151541 3.492509 3.956637 9 H 1.088299 2.165176 3.379521 3.956607 3.492445 10 H 3.489178 2.896335 2.527823 1.077271 2.212790 11 H 2.896292 3.489185 3.705259 2.212784 1.077271 12 H 2.140843 3.386189 3.811762 3.766440 2.719121 13 C 2.516943 2.920361 2.558893 3.205909 2.848369 14 H 2.988817 3.485392 3.278290 4.284924 3.897163 15 H 3.382392 3.843553 3.326200 3.328217 2.790812 16 C 2.920382 2.516957 1.515120 2.848355 3.205897 17 H 3.485501 2.988899 2.124796 3.897157 4.284926 18 H 3.843520 3.382373 2.145580 2.790695 3.328115 19 O 3.987387 4.373955 3.929608 2.264864 1.392898 20 O 4.373940 3.987430 3.029242 1.392898 2.264862 21 C 4.709708 4.709738 3.863296 2.263100 2.263098 22 H 4.900942 4.900968 3.924112 2.942351 2.942347 23 H 5.723498 5.723530 4.879110 3.065428 3.065427 6 7 8 9 10 6 C 0.000000 7 H 3.811761 0.000000 8 H 3.379519 2.468871 0.000000 9 H 2.151542 4.273637 2.488781 0.000000 10 H 3.705220 2.630971 3.170488 4.092010 0.000000 11 H 2.527776 4.480035 4.092031 3.170413 2.689219 12 H 1.089070 4.889400 4.273639 2.468877 4.479983 13 C 1.515121 3.538738 4.007629 3.490441 4.061180 14 H 2.124784 4.218111 4.523877 3.844710 5.091216 15 H 2.145595 4.214389 4.925072 4.285451 4.335864 16 C 2.558897 2.214523 3.490453 4.007651 3.507535 17 H 3.278360 2.574135 3.844786 4.524001 4.447345 18 H 3.326144 2.487417 4.285434 4.925033 3.526088 19 O 3.029169 4.623164 5.233886 4.656094 3.241708 20 O 3.929550 3.185639 4.656163 5.233855 2.081975 21 C 3.863226 4.285141 5.547500 5.547450 3.209009 22 H 3.924049 4.367439 5.836624 5.836583 3.937467 23 H 4.879038 5.194467 6.499579 6.499522 3.850508 11 12 13 14 15 11 H 0.000000 12 H 2.630896 0.000000 13 C 3.507561 2.214523 0.000000 14 H 4.447353 2.574154 1.098887 0.000000 15 H 3.526213 2.487408 1.095547 1.748734 0.000000 16 C 4.061177 3.538737 1.558177 2.183151 2.211003 17 H 5.091243 4.218178 2.183153 2.283823 2.909270 18 H 4.335771 4.214321 2.211006 2.909335 2.367072 19 O 2.081971 3.185516 3.083237 4.072442 2.507524 20 O 3.241702 4.623075 3.617130 4.672042 3.423753 21 C 3.209002 4.285029 3.438106 4.434586 2.832718 22 H 3.937462 4.367335 3.093258 3.936923 2.350415 23 H 3.850500 5.194346 4.506506 5.474630 3.809175 16 17 18 19 20 16 C 0.000000 17 H 1.098887 0.000000 18 H 1.095546 1.748733 0.000000 19 O 3.617125 4.672024 3.423672 0.000000 20 O 3.083212 4.072391 2.507400 2.295850 0.000000 21 C 3.438093 4.434534 2.832629 1.424434 1.424436 22 H 3.093249 3.936857 2.350367 2.073835 2.073836 23 H 4.506491 5.474571 3.809089 2.072089 2.072092 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800063 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 -2.109621 -0.703934 -0.726652 2 6 0 -2.109665 0.703820 -0.726699 3 6 0 -1.194082 1.364531 0.078187 4 6 0 0.758506 0.694576 -0.971005 5 6 0 0.758509 -0.694643 -0.970946 6 6 0 -1.194001 -1.364526 0.078287 7 1 0 -1.088729 2.444702 -0.012398 8 1 0 -2.649356 1.244290 -1.501954 9 1 0 -2.649269 -1.244490 -1.501877 10 1 0 0.506224 1.344546 -1.792227 11 1 0 0.506239 -1.344673 -1.792124 12 1 0 -1.088583 -2.444698 -0.012209 13 6 0 -0.792324 -0.779023 1.416731 14 1 0 -1.507573 -1.141804 2.167970 15 1 0 0.181058 -1.183461 1.715360 16 6 0 -0.792312 0.779154 1.416657 17 1 0 -1.507484 1.142019 2.167930 18 1 0 0.181103 1.183611 1.715150 19 8 0 1.815864 -1.147925 -0.185646 20 8 0 1.815857 1.147925 -0.185734 21 6 0 2.404150 0.000024 0.418627 22 1 0 2.200105 0.000065 1.498180 23 1 0 3.487542 0.000020 0.240113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127400 0.9486781 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00099 -0.00063 0.00019 0.00040 0.00110 7 3PX 0.00040 -0.00024 0.00024 -0.00002 0.00054 8 3PY 0.00026 0.00008 0.00025 -0.00017 0.00035 9 3PZ 0.00027 -0.00010 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00112 -0.00035 0.00019 0.00041 -0.00110 22 3PX -0.00045 -0.00012 0.00024 -0.00002 -0.00054 23 3PY 0.00023 -0.00014 -0.00025 0.00017 0.00035 24 3PZ -0.00028 -0.00003 0.00019 -0.00007 -0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00003 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00110 0.00033 -0.00079 0.00148 0.00369 37 3PX 0.00000 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00048 -0.00008 0.00067 -0.00036 -0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00001 0.00000 -0.00012 0.70120 0.70320 47 2S 0.00021 0.00023 -0.00038 0.03456 0.03565 48 2PX 0.00023 0.00013 0.00006 0.00041 0.00036 49 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 50 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 51 3S -0.00195 -0.00115 0.00089 -0.00714 -0.01900 52 3PX -0.00106 -0.00032 0.00066 0.00005 -0.00024 53 3PY -0.00048 -0.00043 -0.00057 -0.00048 0.00480 54 3PZ -0.00095 -0.00019 0.00080 -0.00080 -0.00265 55 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 56 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 57 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 58 4XY 0.00005 0.00007 -0.00004 0.00009 -0.00002 59 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 60 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 61 5 C 1S -0.00001 0.00000 -0.00012 0.70287 -0.70154 62 2S -0.00014 0.00028 -0.00038 0.03464 -0.03556 63 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 64 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 65 2PZ -0.00015 0.00014 0.00002 0.00060 -0.00067 66 3S 0.00158 -0.00161 0.00089 -0.00718 0.01898 67 3PX 0.00094 -0.00058 0.00066 0.00005 0.00024 68 3PY -0.00035 0.00054 0.00057 0.00047 0.00480 69 3PZ 0.00087 -0.00043 0.00080 -0.00081 0.00264 70 4XX -0.00010 0.00007 0.00007 -0.00640 0.00611 71 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 72 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 73 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 74 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 75 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 76 6 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 77 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 78 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00098 0.00061 -0.00079 0.00149 -0.00369 82 3PX -0.00003 -0.00013 -0.00019 0.00090 -0.00076 83 3PY -0.00044 0.00021 -0.00067 0.00037 -0.00137 84 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 89 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 91 7 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 92 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00010 0.00002 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 96 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 97 10 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 98 2S -0.00004 0.00011 0.00039 0.00139 0.00070 99 11 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 100 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 106 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 107 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0.26762 70 4XX -0.00743 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61236 79 2PY 0.72535 80 2PZ 0.68244 81 3S 0.59620 82 3PX 0.32767 83 3PY 0.24311 84 3PZ 0.25795 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53359 92 2S 0.34361 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53307 96 2S 0.35110 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.52970 100 2S 0.30213 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58934 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.52953 119 2S 0.32409 120 15 H 1S 0.53199 121 2S 0.32147 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.52953 138 2S 0.32409 139 18 H 1S 0.53199 140 2S 0.32147 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55960 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73000 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906242 0.509928 -0.043944 -0.022836 -0.016898 0.553414 2 C 0.509928 4.906221 0.553424 -0.016892 -0.022833 -0.043944 3 C -0.043944 0.553424 4.999261 0.109655 -0.006324 -0.022710 4 C -0.022836 -0.016892 0.109655 4.923717 0.490224 -0.006324 5 C -0.016898 -0.022833 -0.006324 0.490224 4.923716 0.109660 6 C 0.553414 -0.043944 -0.022710 -0.006324 0.109660 4.999274 7 H 0.007379 -0.042416 0.361913 -0.008901 0.001099 0.000137 8 H -0.051751 0.367130 -0.052127 0.000631 -0.000074 0.006077 9 H 0.367131 -0.051751 0.006077 -0.000074 0.000631 -0.052127 10 H 0.002106 -0.004214 -0.018625 0.381029 -0.042178 0.001041 11 H -0.004214 0.002106 0.001041 -0.042178 0.381030 -0.018628 12 H -0.042416 0.007379 0.000137 0.001100 -0.008903 0.361914 13 C -0.023518 -0.031230 -0.033024 -0.014421 -0.004122 0.374476 14 H -0.005864 0.001688 0.002384 0.000341 0.002064 -0.039435 15 H 0.003493 0.001074 0.001389 0.000553 -0.010506 -0.033814 16 C -0.031231 -0.023519 0.374477 -0.004119 -0.014420 -0.033023 17 H 0.001688 -0.005862 -0.039434 0.002064 0.000341 0.002384 18 H 0.001074 0.003493 -0.033817 -0.010510 0.000553 0.001388 19 O 0.000580 0.000474 -0.000388 -0.039175 0.230645 -0.010797 20 O 0.000474 0.000580 -0.010796 0.230647 -0.039175 -0.000389 21 C -0.000126 -0.000126 0.000261 -0.058175 -0.058175 0.000261 22 H -0.000062 -0.000062 0.000714 0.004887 0.004887 0.000714 23 H 0.000006 0.000006 -0.000074 0.003982 0.003982 -0.000074 7 8 9 10 11 12 1 C 0.007379 -0.051751 0.367131 0.002106 -0.004214 -0.042416 2 C -0.042416 0.367130 -0.051751 -0.004214 0.002106 0.007379 3 C 0.361913 -0.052127 0.006077 -0.018625 0.001041 0.000137 4 C -0.008901 0.000631 -0.000074 0.381029 -0.042178 0.001100 5 C 0.001099 -0.000074 0.000631 -0.042178 0.381030 -0.008903 6 C 0.000137 0.006077 -0.052127 0.001041 -0.018628 0.361914 7 H 0.613634 -0.007995 -0.000145 -0.000380 -0.000034 -0.000004 8 H -0.007995 0.624220 -0.007408 0.000298 0.000020 -0.000145 9 H -0.000145 -0.007408 0.624219 0.000020 0.000298 -0.007995 10 H -0.000380 0.000298 0.000020 0.540697 -0.000191 -0.000034 11 H -0.000034 0.000020 0.000298 -0.000191 0.540700 -0.000380 12 H -0.000004 -0.000145 -0.007995 -0.000034 -0.000380 0.613633 13 C 0.005215 -0.000156 0.005698 0.000286 0.000461 -0.051200 14 H -0.000112 -0.000001 -0.000050 0.000003 -0.000059 -0.000656 15 H -0.000156 0.000017 -0.000199 -0.000050 0.000522 -0.000666 16 C -0.051200 0.005698 -0.000156 0.000461 0.000286 0.005215 17 H -0.000657 -0.000050 -0.000001 -0.000059 0.000003 -0.000112 18 H -0.000665 -0.000199 0.000017 0.000522 -0.000050 -0.000156 19 O -0.000011 0.000001 -0.000014 0.002500 -0.036733 0.000524 20 O 0.000523 -0.000014 0.000001 -0.036732 0.002500 -0.000011 21 C -0.000038 0.000000 0.000000 0.005649 0.005649 -0.000038 22 H 0.000009 0.000000 0.000000 -0.000394 -0.000394 0.000009 23 H 0.000000 0.000000 0.000000 0.000081 0.000081 0.000000 13 14 15 16 17 18 1 C -0.023518 -0.005864 0.003493 -0.031231 0.001688 0.001074 2 C -0.031230 0.001688 0.001074 -0.023519 -0.005862 0.003493 3 C -0.033024 0.002384 0.001389 0.374477 -0.039434 -0.033817 4 C -0.014421 0.000341 0.000553 -0.004119 0.002064 -0.010510 5 C -0.004122 0.002064 -0.010506 -0.014420 0.000341 0.000553 6 C 0.374476 -0.039435 -0.033814 -0.033023 0.002384 0.001388 7 H 0.005215 -0.000112 -0.000156 -0.051200 -0.000657 -0.000665 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 10 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 11 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 12 H -0.051200 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 13 C 5.060582 0.375820 0.352748 0.333678 -0.034061 -0.027674 14 H 0.375820 0.602095 -0.042568 -0.034060 -0.012447 0.004405 15 H 0.352748 -0.042568 0.605942 -0.027675 0.004405 -0.012411 16 C 0.333678 -0.034060 -0.027675 5.060588 0.375820 0.352745 17 H -0.034061 -0.012447 0.004405 0.375820 0.602096 -0.042569 18 H -0.027674 0.004405 -0.012411 0.352745 -0.042569 0.605944 19 O -0.004497 0.000029 0.013078 0.000320 -0.000028 0.000124 20 O 0.000321 -0.000028 0.000124 -0.004499 0.000029 0.013082 21 C -0.000447 -0.000014 -0.000292 -0.000448 -0.000014 -0.000292 22 H 0.000522 0.000088 -0.001803 0.000523 0.000088 -0.001804 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 3 C -0.000388 -0.010796 0.000261 0.000714 -0.000074 4 C -0.039175 0.230647 -0.058175 0.004887 0.003982 5 C 0.230645 -0.039175 -0.058175 0.004887 0.003982 6 C -0.010797 -0.000389 0.000261 0.000714 -0.000074 7 H -0.000011 0.000523 -0.000038 0.000009 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000014 0.000001 0.000000 0.000000 0.000000 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H -0.036733 0.002500 0.005649 -0.000394 0.000081 12 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 13 C -0.004497 0.000321 -0.000447 0.000522 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013078 0.000124 -0.000292 -0.001803 0.000259 16 C 0.000320 -0.004499 -0.000448 0.000523 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000124 0.013082 -0.000292 -0.001804 0.000259 19 O 8.190569 -0.042485 0.255655 -0.050939 -0.035475 20 O -0.042485 8.190564 0.255653 -0.050939 -0.035474 21 C 0.255655 0.255653 4.669060 0.360625 0.366221 22 H -0.050939 -0.050939 0.360625 0.665521 -0.072754 23 H -0.035475 -0.035474 0.366221 -0.072754 0.618317 Mulliken charges: 1 1 C -0.110653 2 C -0.110655 3 C -0.149469 4 C 0.074775 5 C 0.074774 6 C -0.149473 7 H 0.122803 8 H 0.115827 9 H 0.115827 10 H 0.168163 11 H 0.168164 12 H 0.122805 13 C -0.285522 14 H 0.146379 15 H 0.146537 16 C -0.285527 17 H 0.146376 18 H 0.146541 19 O -0.473958 20 O -0.473957 21 C 0.199152 22 H 0.140560 23 H 0.150529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005172 3 C -0.026666 4 C 0.242938 5 C 0.242938 6 C -0.026668 13 C 0.007394 16 C 0.007391 19 O -0.473958 20 O -0.473957 21 C 0.490242 Electronic spatial extent (au): = 1462.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0005 XXZ= 2.3229 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3537 YYYY= -454.0212 ZZZZ= -400.8065 XXXY= 0.0006 XXXZ= 25.2437 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= -1.4210 ZZZY= -0.0008 XXYY= -270.3074 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0009 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505331474961D+02 E-N=-2.466034844156D+03 KE= 4.958567185371D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721688 16 O -0.733695 1.473752 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756558 20 O -0.603988 1.457186 21 O -0.584675 1.408521 22 O -0.532373 1.336093 23 O -0.511537 1.178829 24 O -0.494177 0.996020 25 O -0.470195 1.352494 26 O -0.446713 1.573909 27 O -0.443552 1.142800 28 O -0.441050 1.573965 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719176 32 O -0.384146 1.292280 33 O -0.373287 1.574950 34 O -0.355257 2.366858 35 O -0.348816 1.413646 36 O -0.328580 1.796861 37 O -0.319424 1.470117 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940037 45 V 0.112324 0.984463 46 V 0.119132 1.770425 47 V 0.122472 1.842665 48 V 0.123160 1.000002 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653325 53 V 0.171443 1.388440 54 V 0.177647 1.367764 55 V 0.192699 1.270979 56 V 0.197768 2.353271 57 V 0.203002 1.219672 58 V 0.228872 1.314584 59 V 0.236119 1.143558 60 V 0.242718 1.412530 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752244 65 V 0.370134 2.525688 66 V 0.432160 1.929594 67 V 0.473980 1.814286 68 V 0.477973 1.842653 69 V 0.491399 1.616006 70 V 0.508302 2.036344 71 V 0.523168 2.095555 72 V 0.546530 2.522641 73 V 0.547873 1.755772 74 V 0.548669 2.108139 75 V 0.568905 2.371518 76 V 0.579347 2.171890 77 V 0.607436 2.323834 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358898 81 V 0.663090 2.521669 82 V 0.678634 2.532034 83 V 0.712831 2.399505 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579592 87 V 0.775360 2.174442 88 V 0.795752 2.393720 89 V 0.798774 2.614826 90 V 0.810698 2.533155 91 V 0.828476 2.500809 92 V 0.842091 2.285712 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597118 96 V 0.884453 2.489111 97 V 0.885198 2.710986 98 V 0.887089 2.868332 99 V 0.898055 2.577257 100 V 0.913841 2.700578 101 V 0.937169 2.656016 102 V 0.940299 2.589387 103 V 0.951232 2.714956 104 V 1.007937 2.256273 105 V 1.014393 2.336136 106 V 1.022959 2.836233 107 V 1.027240 2.465105 108 V 1.092085 3.076112 109 V 1.099202 2.654250 110 V 1.114146 2.823440 111 V 1.149210 2.616000 112 V 1.151857 2.999958 113 V 1.189448 2.470873 114 V 1.204051 2.548120 115 V 1.251270 2.394752 116 V 1.264397 2.522642 117 V 1.367269 2.620171 118 V 1.370445 2.851784 119 V 1.398335 2.557570 120 V 1.427074 2.655311 121 V 1.432161 2.569736 122 V 1.438593 2.643715 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585286 2.729114 127 V 1.639984 2.848152 128 V 1.661086 2.867821 129 V 1.720438 2.847493 130 V 1.723417 2.956277 131 V 1.758455 2.890046 132 V 1.770893 3.084047 133 V 1.794191 3.089685 134 V 1.860012 3.080349 135 V 1.877776 3.223075 136 V 1.885339 3.369060 137 V 1.908419 3.243902 138 V 1.935613 3.247700 139 V 1.958247 3.419528 140 V 1.976516 3.549593 141 V 1.978374 3.699547 142 V 1.981020 3.551428 143 V 2.000539 3.502507 144 V 2.019370 3.666334 145 V 2.041584 3.521351 146 V 2.088895 3.490917 147 V 2.120237 3.689744 148 V 2.140820 3.517863 149 V 2.160222 3.640678 150 V 2.230108 3.505950 151 V 2.254876 3.549625 152 V 2.262030 3.557643 153 V 2.279884 3.600172 154 V 2.291940 3.680079 155 V 2.309600 3.817622 156 V 2.318544 3.601895 157 V 2.371180 3.779162 158 V 2.401509 3.844972 159 V 2.434365 3.875123 160 V 2.448091 3.771400 161 V 2.451439 3.854176 162 V 2.484077 3.927508 163 V 2.522266 3.909292 164 V 2.545384 4.007303 165 V 2.598901 4.362547 166 V 2.627404 4.427862 167 V 2.645180 4.262195 168 V 2.675689 4.223218 169 V 2.692960 4.304455 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765931 4.303061 173 V 2.803890 4.577631 174 V 2.866863 4.485893 175 V 2.879940 4.651902 176 V 2.944566 4.768116 177 V 3.105770 4.916565 178 V 3.131192 4.838741 179 V 4.006237 10.862514 180 V 4.105769 10.794563 181 V 4.127666 10.147709 182 V 4.252017 10.394679 183 V 4.268091 10.250144 184 V 4.362064 10.479356 185 V 4.370178 10.258840 186 V 4.448573 10.340550 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874518 11.552600 Total kinetic energy from orbitals= 4.958567185371D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Mar-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\ex2 exo ts dft b3lyp 6-31gd\\ 0,1\C,-2.1186673652,-0.7024554111,-0.6578251306\C,-2.1181832479,0.7052 98291,-0.6563183617\C,-1.1756557832,1.3648006865,0.11787203\C,0.740082 2729,0.6953551219,-0.9974907808\C,0.7395638636,-0.6938631954,-0.998964 5393\C,-1.1765977957,-1.3642546059,0.1149599551\H,-1.0730198185,2.4450 36375,0.0249676396\H,-2.6835796762,1.2468150238,-1.412282082\H,-2.6844 263326,-1.2419640024,-1.4149526202\H,0.4604166613,1.3463250707,-1.8089 94201\H,0.4594240562,-1.3428920814,-1.8118578317\H,-1.0747068983,-2.44 4360781,0.0197595122\C,-0.7296673965,-0.7803801218,1.4396991744\H,-1.4 192388738,-1.1437562465,2.2142964431\H,0.253104861,-1.1854808798,1.704 7923953\C,-0.7290719537,0.7777959613,1.44134359\H,-1.4182914827,1.1400 65178,2.2167719902\H,0.2540332771,1.1815900651,1.707192148\O,1.8227014 442,-1.1483788922,-0.2503711082\O,1.8235548311,1.1474697504,-0.2479273 137\C,2.4315177076,-0.0013033891,0.3349264073\H,2.2640977231,-0.002396 9792,1.4207622395\H,3.5082529264,-0.0014759379,0.1198764447\\Version=E S64L-G09RevD.01\State=1-A\HF=-500.488669\RMSD=9.634e-09\RMSF=1.174e-06 \Dipole=0.1111821,0.0000653,-0.1023636\Quadrupole=-1.0469675,-1.327240 9,2.3742084,-0.0023455,2.0474269,-0.0046832\PG=C01 [X(C9H12O2)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 1 hours 1 minutes 45.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 7 14:46:05 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------------- ex2 exo ts dft b3lyp 6-31gd --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1186673652,-0.7024554111,-0.6578251306 C,0,-2.1181832479,0.705298291,-0.6563183617 C,0,-1.1756557832,1.3648006865,0.11787203 C,0,0.7400822729,0.6953551219,-0.9974907808 C,0,0.7395638636,-0.6938631954,-0.9989645393 C,0,-1.1765977957,-1.3642546059,0.1149599551 H,0,-1.0730198185,2.445036375,0.0249676396 H,0,-2.6835796762,1.2468150238,-1.412282082 H,0,-2.6844263326,-1.2419640024,-1.4149526202 H,0,0.4604166613,1.3463250707,-1.808994201 H,0,0.4594240562,-1.3428920814,-1.8118578317 H,0,-1.0747068983,-2.444360781,0.0197595122 C,0,-0.7296673965,-0.7803801218,1.4396991744 H,0,-1.4192388738,-1.1437562465,2.2142964431 H,0,0.253104861,-1.1854808798,1.7047923953 C,0,-0.7290719537,0.7777959613,1.44134359 H,0,-1.4182914827,1.140065178,2.2167719902 H,0,0.2540332771,1.1815900651,1.707192148 O,0,1.8227014442,-1.1483788922,-0.2503711082 O,0,1.8235548311,1.1474697504,-0.2479273137 C,0,2.4315177076,-0.0013033891,0.3349264073 H,0,2.2640977231,-0.0023969792,1.4207622395 H,0,3.5082529264,-0.0014759379,0.1198764447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.3157 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0773 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.3156 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5151 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) 2.3504 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) 2.3504 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 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(2,1,6) 118.4538 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4541 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2858 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 98.97 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.2221 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.2513 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 99.6539 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7202 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 115.5327 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.8159 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 88.474 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 106.887 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 127.1124 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 108.9926 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 114.2783 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 106.8167 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 127.1118 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 108.9928 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 88.4748 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 106.8863 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 114.278 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 98.9709 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2222 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 120.2502 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 99.6517 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 93.7236 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 115.5327 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 107.685 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 109.4927 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 112.7307 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6692 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.2792 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6646 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.5148 calculate D2E/DX2 analytically ! ! A38 A(3,16,13) 112.7305 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.686 calculate D2E/DX2 analytically ! ! A40 A(3,16,18) 109.4917 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.2793 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6649 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6692 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.5178 calculate D2E/DX2 analytically ! ! A45 A(5,19,21) 106.883 calculate D2E/DX2 analytically ! ! A46 A(4,20,21) 106.8831 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3909 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8871 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.887 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7873 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0599 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.4701 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.4959 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.4931 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1625 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -166.1614 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -65.2505 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6776 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 34.4312 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 100.8389 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,12) -5.5881 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -159.4793 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 65.2478 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 171.6768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -34.4296 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -100.842 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 5.587 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 159.4806 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -56.5217 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 71.9777 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -173.0764 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.4049 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -49.9055 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,20) 65.0404 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 64.9026 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -166.598 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,20) -51.6521 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,13) 32.6098 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -88.0089 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,18) 157.5612 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,13) -70.0287 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 169.3527 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,18) 54.9227 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,13) -172.579 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) 66.8024 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,18) -47.6276 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0006 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 101.1746 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -115.148 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -101.1743 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0009 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,19) 143.6783 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 115.147 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -143.6778 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) 109.4437 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,21) -5.658 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,21) -154.4485 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 56.5234 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 178.4065 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,13) -64.9007 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -71.9759 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 49.9072 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,13) 166.6001 calculate D2E/DX2 analytically ! ! D53 D(19,5,6,1) 173.0784 calculate D2E/DX2 analytically ! ! D54 D(19,5,6,12) -65.0386 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,13) 51.6543 calculate D2E/DX2 analytically ! ! D56 D(4,5,19,21) 5.6586 calculate D2E/DX2 analytically ! ! D57 D(6,5,19,21) -109.4438 calculate D2E/DX2 analytically ! ! D58 D(11,5,19,21) 154.4478 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) 88.0014 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) -157.5686 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) -32.6166 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) -169.3572 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -54.9272 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) 70.0248 calculate D2E/DX2 analytically ! ! D65 D(12,6,13,14) -66.8075 calculate D2E/DX2 analytically ! ! D66 D(12,6,13,15) 47.6225 calculate D2E/DX2 analytically ! ! D67 D(12,6,13,16) 172.5745 calculate D2E/DX2 analytically ! ! D68 D(6,13,15,22) 101.4819 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.7974 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -24.0854 calculate D2E/DX2 analytically ! ! D71 D(6,13,16,3) 0.0043 calculate D2E/DX2 analytically ! ! D72 D(6,13,16,17) 119.7064 calculate D2E/DX2 analytically ! ! D73 D(6,13,16,18) -123.7533 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,3) -119.6966 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0055 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5458 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,3) 123.7634 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5346 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0057 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 26.0367 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.6267 calculate D2E/DX2 analytically ! ! D82 D(3,16,18,22) -101.4888 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 24.0777 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.7899 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -26.0333 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.6349 calculate D2E/DX2 analytically ! ! D87 D(5,19,21,20) -9.0596 calculate D2E/DX2 analytically ! ! D88 D(5,19,21,22) 110.4366 calculate D2E/DX2 analytically ! ! D89 D(5,19,21,23) -128.3796 calculate D2E/DX2 analytically ! ! D90 D(4,20,21,19) 9.0593 calculate D2E/DX2 analytically ! ! D91 D(4,20,21,22) -110.4369 calculate D2E/DX2 analytically ! ! D92 D(4,20,21,23) 128.3793 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -27.6412 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -90.3195 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 90.3188 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 27.6405 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.6612 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6606 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 -2.118667 -0.702455 -0.657825 2 6 0 -2.118183 0.705298 -0.656318 3 6 0 -1.175656 1.364801 0.117872 4 6 0 0.740082 0.695355 -0.997491 5 6 0 0.739564 -0.693863 -0.998965 6 6 0 -1.176598 -1.364255 0.114960 7 1 0 -1.073020 2.445036 0.024968 8 1 0 -2.683580 1.246815 -1.412282 9 1 0 -2.684426 -1.241964 -1.414953 10 1 0 0.460417 1.346325 -1.808994 11 1 0 0.459424 -1.342892 -1.811858 12 1 0 -1.074707 -2.444361 0.019760 13 6 0 -0.729667 -0.780380 1.439699 14 1 0 -1.419239 -1.143756 2.214296 15 1 0 0.253105 -1.185481 1.704792 16 6 0 -0.729072 0.777796 1.441344 17 1 0 -1.418291 1.140065 2.216772 18 1 0 0.254033 1.181590 1.707192 19 8 0 1.822701 -1.148379 -0.250371 20 8 0 1.823555 1.147470 -0.247927 21 6 0 2.431518 -0.001303 0.334926 22 1 0 2.264098 -0.002397 1.420762 23 1 0 3.508253 -0.001476 0.119876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400942 1.386605 0.000000 4 C 3.200265 2.878572 2.315652 0.000000 5 C 2.878530 3.200278 3.025473 1.389219 0.000000 6 C 1.386604 2.400938 2.729057 3.025426 2.315584 7 H 3.386191 2.140842 1.089070 2.719218 3.766509 8 H 2.165176 1.088299 2.151541 3.492509 3.956637 9 H 1.088299 2.165176 3.379521 3.956607 3.492445 10 H 3.489178 2.896335 2.527823 1.077271 2.212790 11 H 2.896292 3.489185 3.705259 2.212784 1.077271 12 H 2.140843 3.386189 3.811762 3.766440 2.719121 13 C 2.516943 2.920361 2.558893 3.205909 2.848369 14 H 2.988817 3.485392 3.278290 4.284924 3.897163 15 H 3.382392 3.843553 3.326200 3.328217 2.790812 16 C 2.920382 2.516957 1.515120 2.848355 3.205897 17 H 3.485501 2.988899 2.124796 3.897157 4.284926 18 H 3.843520 3.382373 2.145580 2.790695 3.328115 19 O 3.987387 4.373955 3.929608 2.264864 1.392898 20 O 4.373940 3.987430 3.029242 1.392898 2.264862 21 C 4.709708 4.709738 3.863296 2.263100 2.263098 22 H 4.900942 4.900968 3.924112 2.942351 2.942347 23 H 5.723498 5.723530 4.879110 3.065428 3.065427 6 7 8 9 10 6 C 0.000000 7 H 3.811761 0.000000 8 H 3.379519 2.468871 0.000000 9 H 2.151542 4.273637 2.488781 0.000000 10 H 3.705220 2.630971 3.170488 4.092010 0.000000 11 H 2.527776 4.480035 4.092031 3.170413 2.689219 12 H 1.089070 4.889400 4.273639 2.468877 4.479983 13 C 1.515121 3.538738 4.007629 3.490441 4.061180 14 H 2.124784 4.218111 4.523877 3.844710 5.091216 15 H 2.145595 4.214389 4.925072 4.285451 4.335864 16 C 2.558897 2.214523 3.490453 4.007651 3.507535 17 H 3.278360 2.574135 3.844786 4.524001 4.447345 18 H 3.326144 2.487417 4.285434 4.925033 3.526088 19 O 3.029169 4.623164 5.233886 4.656094 3.241708 20 O 3.929550 3.185639 4.656163 5.233855 2.081975 21 C 3.863226 4.285141 5.547500 5.547450 3.209009 22 H 3.924049 4.367439 5.836624 5.836583 3.937467 23 H 4.879038 5.194467 6.499579 6.499522 3.850508 11 12 13 14 15 11 H 0.000000 12 H 2.630896 0.000000 13 C 3.507561 2.214523 0.000000 14 H 4.447353 2.574154 1.098887 0.000000 15 H 3.526213 2.487408 1.095547 1.748734 0.000000 16 C 4.061177 3.538737 1.558177 2.183151 2.211003 17 H 5.091243 4.218178 2.183153 2.283823 2.909270 18 H 4.335771 4.214321 2.211006 2.909335 2.367072 19 O 2.081971 3.185516 3.083237 4.072442 2.507524 20 O 3.241702 4.623075 3.617130 4.672042 3.423753 21 C 3.209002 4.285029 3.438106 4.434586 2.832718 22 H 3.937462 4.367335 3.093258 3.936923 2.350415 23 H 3.850500 5.194346 4.506506 5.474630 3.809175 16 17 18 19 20 16 C 0.000000 17 H 1.098887 0.000000 18 H 1.095546 1.748733 0.000000 19 O 3.617125 4.672024 3.423672 0.000000 20 O 3.083212 4.072391 2.507400 2.295850 0.000000 21 C 3.438093 4.434534 2.832629 1.424434 1.424436 22 H 3.093249 3.936857 2.350367 2.073835 2.073836 23 H 4.506491 5.474571 3.809089 2.072089 2.072092 21 22 23 21 C 0.000000 22 H 1.098667 0.000000 23 H 1.098001 1.800063 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 -2.109621 -0.703934 -0.726652 2 6 0 -2.109665 0.703820 -0.726699 3 6 0 -1.194082 1.364531 0.078187 4 6 0 0.758506 0.694576 -0.971005 5 6 0 0.758509 -0.694643 -0.970946 6 6 0 -1.194001 -1.364526 0.078287 7 1 0 -1.088729 2.444702 -0.012398 8 1 0 -2.649356 1.244290 -1.501954 9 1 0 -2.649269 -1.244490 -1.501877 10 1 0 0.506224 1.344546 -1.792227 11 1 0 0.506239 -1.344673 -1.792124 12 1 0 -1.088583 -2.444698 -0.012209 13 6 0 -0.792324 -0.779023 1.416731 14 1 0 -1.507573 -1.141804 2.167970 15 1 0 0.181058 -1.183461 1.715360 16 6 0 -0.792312 0.779154 1.416657 17 1 0 -1.507484 1.142019 2.167930 18 1 0 0.181103 1.183611 1.715150 19 8 0 1.815864 -1.147925 -0.185646 20 8 0 1.815857 1.147925 -0.185734 21 6 0 2.404150 0.000024 0.418627 22 1 0 2.200105 0.000065 1.498180 23 1 0 3.487542 0.000020 0.240113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100702 1.0127400 0.9486781 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986606698579 -1.330242971202 -1.373172948538 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986606698579 -1.330242971202 -1.373172948538 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986606698579 -1.330242971202 -1.373172948538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986606698579 -1.330242971202 -1.373172948538 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986689810149 1.330027666591 -1.373262395765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986689810149 1.330027666591 -1.373262395765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986689810149 1.330027666591 -1.373262395765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986689810149 1.330027666591 -1.373262395765 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256488365039 2.578589411092 0.147751619375 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256488365039 2.578589411092 0.147751619375 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256488365039 2.578589411092 0.147751619375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256488365039 2.578589411092 0.147751619375 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.433369079823 1.312559036351 -1.834933363921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.433369079823 1.312559036351 -1.834933363921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.433369079823 1.312559036351 -1.834933363921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.433369079823 1.312559036351 -1.834933363921 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.433373451101 -1.312684779983 -1.834822817346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.433373451101 -1.312684779983 -1.834822817346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.433373451101 -1.312684779983 -1.834822817346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.433373451101 -1.312684779983 -1.834822817346 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256334442576 -2.578580930516 0.147941662526 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.256334442576 -2.578580930516 0.147941662526 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.256334442576 -2.578580930516 0.147941662526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256334442576 -2.578580930516 0.147941662526 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.057399692193 4.619816984876 -0.023428670376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.057399692193 4.619816984876 -0.023428670376 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.006558190727 2.351367747879 -2.838282190320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.006558190727 2.351367747879 -2.838282190320 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.006393418101 -2.351745991528 -2.838136138459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.006393418101 -2.351745991528 -2.838136138459 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956624124699 2.540822986406 -3.386818484538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956624124699 2.540822986406 -3.386818484538 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.956653898166 -2.541064166532 -3.386624119580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.956653898166 -2.541064166532 -3.386624119580 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057123305667 -4.619810375603 -0.023070829886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057123305667 -4.619810375603 -0.023070829886 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497275541358 -1.472140083643 2.677233995450 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497275541358 -1.472140083643 2.677233995450 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497275541358 -1.472140083643 2.677233995450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497275541358 -1.472140083643 2.677233995450 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.848901000583 -2.157696900074 4.096870157987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -2.848901000583 -2.157696900074 4.096870157987 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.342150446411 -2.236417791578 3.241559677751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.342150446411 -2.236417791578 3.241559677751 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497253484926 1.472387831588 2.677094688477 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497253484926 1.472387831588 2.677094688477 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497253484926 1.472387831588 2.677094688477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497253484926 1.472387831588 2.677094688477 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.848731860542 2.158103031473 4.096794120230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.848731860542 2.158103031473 4.096794120230 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.342235302772 2.236700655841 3.241163871975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.342235302772 2.236700655841 3.241163871975 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431486446141 -2.169264079183 -0.350819234151 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431486446141 -2.169264079183 -0.350819234151 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431486446141 -2.169264079183 -0.350819234151 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431486446141 -2.169264079183 -0.350819234151 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431472375930 2.169263852125 -0.350986590111 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431472375930 2.169263852125 -0.350986590111 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431472375930 2.169263852125 -0.350986590111 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431472375930 2.169263852125 -0.350986590111 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543185352654 0.000045728015 0.791089787615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543185352654 0.000045728015 0.791089787615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543185352654 0.000045728015 0.791089787615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543185352654 0.000045728015 0.791089787615 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157596489518 0.000123145323 2.831150287383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.157596489518 0.000123145323 2.831150287383 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590499383971 0.000037040225 0.453747544694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590499383971 0.000037040225 0.453747544694 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5331474961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.90D-13 9.57D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 2 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00098 -0.00064 0.00019 0.00040 0.00110 7 3PX 0.00040 -0.00024 0.00024 -0.00002 0.00054 8 3PY 0.00026 0.00007 0.00025 -0.00017 0.00035 9 3PZ 0.00027 -0.00010 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00112 -0.00035 0.00019 0.00041 -0.00110 22 3PX -0.00045 -0.00012 0.00024 -0.00002 -0.00054 23 3PY 0.00023 -0.00014 -0.00025 0.00017 0.00035 24 3PZ -0.00028 -0.00002 0.00019 -0.00007 -0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00003 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00110 0.00032 -0.00079 0.00148 0.00369 37 3PX -0.00001 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00048 -0.00008 0.00067 -0.00036 -0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00001 0.00000 -0.00012 0.70142 0.70299 47 2S 0.00021 0.00023 -0.00038 0.03457 0.03563 48 2PX 0.00023 0.00012 0.00006 0.00041 0.00036 49 2PY 0.00011 0.00011 0.00014 0.00024 -0.00010 50 2PZ 0.00018 0.00010 0.00002 0.00060 0.00067 51 3S -0.00195 -0.00113 0.00089 -0.00714 -0.01900 52 3PX -0.00106 -0.00031 0.00066 0.00005 -0.00024 53 3PY -0.00048 -0.00043 -0.00057 -0.00048 0.00480 54 3PZ -0.00095 -0.00018 0.00080 -0.00080 -0.00265 55 4XX 0.00012 0.00004 0.00007 -0.00638 -0.00612 56 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 57 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 58 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 59 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 60 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 61 5 C 1S -0.00001 0.00000 -0.00012 0.70265 -0.70176 62 2S -0.00014 0.00028 -0.00038 0.03463 -0.03557 63 2PX -0.00019 0.00018 0.00006 0.00041 -0.00036 64 2PY 0.00007 -0.00013 -0.00014 -0.00024 -0.00010 65 2PZ -0.00015 0.00014 0.00002 0.00060 -0.00067 66 3S 0.00157 -0.00162 0.00089 -0.00718 0.01899 67 3PX 0.00094 -0.00059 0.00066 0.00005 0.00024 68 3PY -0.00034 0.00054 0.00057 0.00047 0.00480 69 3PZ 0.00086 -0.00044 0.00080 -0.00080 0.00264 70 4XX -0.00010 0.00007 0.00007 -0.00640 0.00611 71 4YY -0.00015 0.00002 -0.00003 -0.00645 0.00589 72 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 73 4XY 0.00003 -0.00008 0.00004 -0.00009 -0.00002 74 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 75 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 76 6 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 77 2S 0.00012 -0.00010 0.00012 -0.00041 0.00085 78 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00097 0.00061 -0.00079 0.00148 -0.00369 82 3PX -0.00003 -0.00013 -0.00019 0.00090 -0.00076 83 3PY -0.00044 0.00021 -0.00067 0.00037 -0.00137 84 3PZ -0.00005 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 89 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 91 7 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 92 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00010 0.00003 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 96 2S 0.00010 0.00000 0.00012 -0.00020 0.00028 97 10 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 98 2S -0.00004 0.00011 0.00039 0.00139 0.00070 99 11 H 1S -0.00002 0.00012 0.00006 -0.00026 0.00012 100 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00004 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 106 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 107 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 108 3S 0.00041 0.00028 0.00051 -0.00023 -0.00029 109 3PX -0.00002 0.00012 0.00002 0.00054 -0.00141 110 3PY 0.00017 -0.00010 -0.00001 0.00019 -0.00084 111 3PZ -0.00044 0.00015 -0.00041 -0.00027 0.00056 112 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 116 4XZ 0.00003 -0.00002 0.00003 0.00001 -0.00003 117 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 118 14 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 119 2S 0.00011 -0.00005 0.00012 0.00049 -0.00082 120 15 H 1S -0.00008 0.00005 -0.00007 -0.00004 0.00018 121 2S 0.00026 -0.00036 0.00010 -0.00027 0.00023 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 123 2S 0.00002 -0.00006 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 125 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 126 2PZ -0.00003 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146 3S -0.00811 0.01042 0.00114 0.00001 -0.00352 147 3PX 0.00030 -0.00022 0.00053 -0.00028 0.00045 148 3PY -0.00015 0.00036 -0.00039 -0.00072 -0.00031 149 3PZ 0.00009 -0.00012 0.00039 -0.00014 -0.00008 150 4XX 0.00497 -0.00655 -0.00010 -0.00015 0.00038 151 4YY 0.00497 -0.00665 -0.00050 -0.00004 0.00038 152 4ZZ 0.00497 -0.00655 -0.00002 -0.00008 0.00034 153 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 154 4XZ 0.00001 -0.00005 -0.00020 -0.00032 0.00037 155 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 156 20 O 1S 0.79214 0.59831 -0.00007 -0.00003 -0.00014 157 2S 0.02049 0.01556 0.00001 0.00009 -0.00035 158 2PX -0.00021 -0.00016 -0.00009 0.00008 0.00006 159 2PY -0.00072 -0.00051 0.00000 -0.00004 0.00003 160 2PZ -0.00009 -0.00004 -0.00006 0.00006 0.00002 161 3S 0.01065 0.00780 0.00114 0.00000 0.00352 162 3PX -0.00035 -0.00013 0.00053 -0.00028 -0.00045 163 3PY -0.00025 -0.00030 0.00039 0.00072 -0.00031 164 3PZ -0.00012 -0.00009 0.00039 -0.00014 0.00008 165 4XX -0.00657 -0.00494 -0.00010 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0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.52953 138 2S 0.32409 139 18 H 1S 0.53199 140 2S 0.32147 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96356 145 2PZ 1.01237 146 3S 1.00625 147 3PX 0.52121 148 3PY 0.55960 149 3PZ 0.56880 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55961 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73000 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45533 177 3PX 0.24763 178 3PY 0.09849 179 3PZ 0.23702 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906241 0.509928 -0.043944 -0.022836 -0.016898 0.553414 2 C 0.509928 4.906220 0.553424 -0.016892 -0.022833 -0.043944 3 C -0.043944 0.553424 4.999261 0.109655 -0.006324 -0.022710 4 C -0.022836 -0.016892 0.109655 4.923718 0.490224 -0.006324 5 C -0.016898 -0.022833 -0.006324 0.490224 4.923716 0.109660 6 C 0.553414 -0.043944 -0.022710 -0.006324 0.109660 4.999274 7 H 0.007379 -0.042416 0.361913 -0.008901 0.001099 0.000137 8 H -0.051751 0.367130 -0.052127 0.000631 -0.000074 0.006077 9 H 0.367131 -0.051751 0.006077 -0.000074 0.000631 -0.052127 10 H 0.002106 -0.004214 -0.018625 0.381029 -0.042178 0.001041 11 H -0.004214 0.002106 0.001041 -0.042178 0.381030 -0.018628 12 H -0.042416 0.007379 0.000137 0.001100 -0.008903 0.361914 13 C -0.023518 -0.031230 -0.033024 -0.014421 -0.004122 0.374476 14 H -0.005864 0.001688 0.002384 0.000341 0.002064 -0.039435 15 H 0.003493 0.001074 0.001389 0.000553 -0.010506 -0.033814 16 C -0.031231 -0.023519 0.374477 -0.004119 -0.014420 -0.033023 17 H 0.001688 -0.005862 -0.039433 0.002064 0.000341 0.002384 18 H 0.001074 0.003493 -0.033817 -0.010510 0.000553 0.001388 19 O 0.000580 0.000474 -0.000388 -0.039175 0.230645 -0.010797 20 O 0.000474 0.000580 -0.010796 0.230646 -0.039175 -0.000389 21 C -0.000126 -0.000126 0.000261 -0.058175 -0.058175 0.000261 22 H -0.000062 -0.000062 0.000714 0.004887 0.004887 0.000714 23 H 0.000006 0.000006 -0.000074 0.003982 0.003982 -0.000074 7 8 9 10 11 12 1 C 0.007379 -0.051751 0.367131 0.002106 -0.004214 -0.042416 2 C -0.042416 0.367130 -0.051751 -0.004214 0.002106 0.007379 3 C 0.361913 -0.052127 0.006077 -0.018625 0.001041 0.000137 4 C -0.008901 0.000631 -0.000074 0.381029 -0.042178 0.001100 5 C 0.001099 -0.000074 0.000631 -0.042178 0.381030 -0.008903 6 C 0.000137 0.006077 -0.052127 0.001041 -0.018628 0.361914 7 H 0.613634 -0.007995 -0.000145 -0.000380 -0.000034 -0.000004 8 H -0.007995 0.624220 -0.007408 0.000298 0.000020 -0.000145 9 H -0.000145 -0.007408 0.624219 0.000020 0.000298 -0.007995 10 H -0.000380 0.000298 0.000020 0.540697 -0.000191 -0.000034 11 H -0.000034 0.000020 0.000298 -0.000191 0.540700 -0.000380 12 H -0.000004 -0.000145 -0.007995 -0.000034 -0.000380 0.613633 13 C 0.005215 -0.000156 0.005698 0.000286 0.000461 -0.051200 14 H -0.000112 -0.000001 -0.000050 0.000003 -0.000059 -0.000656 15 H -0.000156 0.000017 -0.000199 -0.000050 0.000522 -0.000666 16 C -0.051200 0.005698 -0.000156 0.000461 0.000286 0.005215 17 H -0.000657 -0.000050 -0.000001 -0.000059 0.000003 -0.000112 18 H -0.000665 -0.000199 0.000017 0.000522 -0.000050 -0.000156 19 O -0.000011 0.000001 -0.000014 0.002500 -0.036733 0.000524 20 O 0.000523 -0.000014 0.000001 -0.036732 0.002500 -0.000011 21 C -0.000038 0.000000 0.000000 0.005649 0.005649 -0.000038 22 H 0.000009 0.000000 0.000000 -0.000394 -0.000394 0.000009 23 H 0.000000 0.000000 0.000000 0.000081 0.000081 0.000000 13 14 15 16 17 18 1 C -0.023518 -0.005864 0.003493 -0.031231 0.001688 0.001074 2 C -0.031230 0.001688 0.001074 -0.023519 -0.005862 0.003493 3 C -0.033024 0.002384 0.001389 0.374477 -0.039433 -0.033817 4 C -0.014421 0.000341 0.000553 -0.004119 0.002064 -0.010510 5 C -0.004122 0.002064 -0.010506 -0.014420 0.000341 0.000553 6 C 0.374476 -0.039435 -0.033814 -0.033023 0.002384 0.001388 7 H 0.005215 -0.000112 -0.000156 -0.051200 -0.000657 -0.000665 8 H -0.000156 -0.000001 0.000017 0.005698 -0.000050 -0.000199 9 H 0.005698 -0.000050 -0.000199 -0.000156 -0.000001 0.000017 10 H 0.000286 0.000003 -0.000050 0.000461 -0.000059 0.000522 11 H 0.000461 -0.000059 0.000522 0.000286 0.000003 -0.000050 12 H -0.051200 -0.000656 -0.000666 0.005215 -0.000112 -0.000156 13 C 5.060581 0.375820 0.352748 0.333679 -0.034061 -0.027674 14 H 0.375820 0.602095 -0.042568 -0.034060 -0.012447 0.004405 15 H 0.352748 -0.042568 0.605942 -0.027675 0.004405 -0.012411 16 C 0.333679 -0.034060 -0.027675 5.060588 0.375820 0.352745 17 H -0.034061 -0.012447 0.004405 0.375820 0.602096 -0.042569 18 H -0.027674 0.004405 -0.012411 0.352745 -0.042569 0.605945 19 O -0.004497 0.000029 0.013078 0.000320 -0.000028 0.000124 20 O 0.000321 -0.000028 0.000124 -0.004499 0.000029 0.013082 21 C -0.000447 -0.000014 -0.000292 -0.000448 -0.000014 -0.000292 22 H 0.000522 0.000088 -0.001803 0.000523 0.000088 -0.001804 23 H 0.000065 -0.000002 0.000259 0.000065 -0.000002 0.000259 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 3 C -0.000388 -0.010796 0.000261 0.000714 -0.000074 4 C -0.039175 0.230646 -0.058175 0.004887 0.003982 5 C 0.230645 -0.039175 -0.058175 0.004887 0.003982 6 C -0.010797 -0.000389 0.000261 0.000714 -0.000074 7 H -0.000011 0.000523 -0.000038 0.000009 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000014 0.000001 0.000000 0.000000 0.000000 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H -0.036733 0.002500 0.005649 -0.000394 0.000081 12 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 13 C -0.004497 0.000321 -0.000447 0.000522 0.000065 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 H 0.013078 0.000124 -0.000292 -0.001803 0.000259 16 C 0.000320 -0.004499 -0.000448 0.000523 0.000065 17 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 18 H 0.000124 0.013082 -0.000292 -0.001804 0.000259 19 O 8.190569 -0.042485 0.255655 -0.050939 -0.035475 20 O -0.042485 8.190565 0.255653 -0.050939 -0.035474 21 C 0.255655 0.255653 4.669060 0.360625 0.366221 22 H -0.050939 -0.050939 0.360625 0.665521 -0.072754 23 H -0.035475 -0.035474 0.366221 -0.072754 0.618317 Mulliken charges: 1 1 C -0.110653 2 C -0.110654 3 C -0.149469 4 C 0.074774 5 C 0.074774 6 C -0.149473 7 H 0.122803 8 H 0.115827 9 H 0.115826 10 H 0.168163 11 H 0.168164 12 H 0.122805 13 C -0.285522 14 H 0.146379 15 H 0.146537 16 C -0.285527 17 H 0.146376 18 H 0.146541 19 O -0.473958 20 O -0.473957 21 C 0.199152 22 H 0.140560 23 H 0.150529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005173 3 C -0.026666 4 C 0.242938 5 C 0.242938 6 C -0.026668 13 C 0.007394 16 C 0.007391 19 O -0.473958 20 O -0.473957 21 C 0.490242 APT charges: 1 1 C -0.099202 2 C -0.099175 3 C 0.123507 4 C 0.345738 5 C 0.345736 6 C 0.123520 7 H -0.027092 8 H 0.001911 9 H 0.001912 10 H 0.008166 11 H 0.008164 12 H -0.027090 13 C 0.068943 14 H -0.041895 15 H -0.021296 16 C 0.068939 17 H -0.041895 18 H -0.021292 19 O -0.678490 20 O -0.678506 21 C 0.788451 22 H -0.070691 23 H -0.078364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097291 2 C -0.097263 3 C 0.096415 4 C 0.353904 5 C 0.353900 6 C 0.096431 13 C 0.005752 16 C 0.005753 19 O -0.678490 20 O -0.678506 21 C 0.639395 Electronic spatial extent (au): = 1462.8797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3330 YYY= -0.0005 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0005 XXZ= 2.3229 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3537 YYYY= -454.0213 ZZZZ= -400.8065 XXXY= 0.0006 XXXZ= 25.2437 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= -1.4210 ZZZY= -0.0008 XXYY= -270.3074 XXZZ= -230.4600 YYZZ= -137.0169 XXYZ= 0.0009 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505331474961D+02 E-N=-2.466034841143D+03 KE= 4.958567169545D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026209 2 O -19.176831 29.026293 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721688 16 O -0.733695 1.473752 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756559 20 O -0.603988 1.457186 21 O -0.584675 1.408521 22 O -0.532373 1.336092 23 O -0.511537 1.178829 24 O -0.494177 0.996020 25 O -0.470195 1.352494 26 O -0.446713 1.573909 27 O -0.443552 1.142802 28 O -0.441050 1.573963 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719178 32 O -0.384146 1.292278 33 O -0.373287 1.574950 34 O -0.355257 2.366858 35 O -0.348816 1.413646 36 O -0.328580 1.796862 37 O -0.319424 1.470117 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940037 45 V 0.112324 0.984463 46 V 0.119132 1.770426 47 V 0.122472 1.842664 48 V 0.123160 1.000002 49 V 0.135170 1.073443 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653324 53 V 0.171443 1.388440 54 V 0.177647 1.367764 55 V 0.192699 1.270980 56 V 0.197768 2.353271 57 V 0.203002 1.219672 58 V 0.228872 1.314584 59 V 0.236119 1.143558 60 V 0.242718 1.412530 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752244 65 V 0.370134 2.525688 66 V 0.432160 1.929594 67 V 0.473980 1.814286 68 V 0.477973 1.842652 69 V 0.491399 1.616006 70 V 0.508302 2.036344 71 V 0.523168 2.095555 72 V 0.546530 2.522641 73 V 0.547873 1.755772 74 V 0.548669 2.108139 75 V 0.568905 2.371518 76 V 0.579347 2.171890 77 V 0.607436 2.323834 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358898 81 V 0.663091 2.521669 82 V 0.678634 2.532034 83 V 0.712831 2.399505 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579592 87 V 0.775360 2.174442 88 V 0.795752 2.393720 89 V 0.798774 2.614826 90 V 0.810698 2.533155 91 V 0.828476 2.500809 92 V 0.842091 2.285712 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597118 96 V 0.884453 2.489111 97 V 0.885198 2.710985 98 V 0.887090 2.868333 99 V 0.898055 2.577257 100 V 0.913841 2.700578 101 V 0.937169 2.656016 102 V 0.940299 2.589387 103 V 0.951232 2.714956 104 V 1.007937 2.256273 105 V 1.014393 2.336136 106 V 1.022959 2.836234 107 V 1.027240 2.465105 108 V 1.092085 3.076112 109 V 1.099202 2.654250 110 V 1.114146 2.823440 111 V 1.149210 2.616000 112 V 1.151857 2.999958 113 V 1.189448 2.470873 114 V 1.204051 2.548120 115 V 1.251270 2.394752 116 V 1.264397 2.522642 117 V 1.367269 2.620171 118 V 1.370445 2.851784 119 V 1.398335 2.557570 120 V 1.427074 2.655310 121 V 1.432161 2.569736 122 V 1.438593 2.643715 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585286 2.729114 127 V 1.639984 2.848152 128 V 1.661086 2.867821 129 V 1.720438 2.847493 130 V 1.723417 2.956277 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794192 3.089685 134 V 1.860012 3.080349 135 V 1.877776 3.223075 136 V 1.885339 3.369060 137 V 1.908419 3.243901 138 V 1.935613 3.247700 139 V 1.958247 3.419528 140 V 1.976516 3.549593 141 V 1.978374 3.699549 142 V 1.981020 3.551426 143 V 2.000540 3.502506 144 V 2.019370 3.666334 145 V 2.041584 3.521351 146 V 2.088895 3.490917 147 V 2.120237 3.689744 148 V 2.140820 3.517863 149 V 2.160222 3.640678 150 V 2.230108 3.505950 151 V 2.254876 3.549625 152 V 2.262030 3.557643 153 V 2.279884 3.600172 154 V 2.291940 3.680080 155 V 2.309600 3.817621 156 V 2.318544 3.601895 157 V 2.371180 3.779162 158 V 2.401509 3.844972 159 V 2.434365 3.875123 160 V 2.448091 3.771400 161 V 2.451439 3.854177 162 V 2.484077 3.927508 163 V 2.522266 3.909292 164 V 2.545384 4.007303 165 V 2.598901 4.362547 166 V 2.627404 4.427862 167 V 2.645180 4.262195 168 V 2.675689 4.223218 169 V 2.692960 4.304454 170 V 2.694418 4.369071 171 V 2.736157 4.291619 172 V 2.765931 4.303061 173 V 2.803890 4.577631 174 V 2.866863 4.485893 175 V 2.879940 4.651902 176 V 2.944566 4.768116 177 V 3.105770 4.916565 178 V 3.131192 4.838741 179 V 4.006237 10.862514 180 V 4.105769 10.794563 181 V 4.127666 10.147709 182 V 4.252018 10.394679 183 V 4.268091 10.250144 184 V 4.362064 10.479356 185 V 4.370178 10.258840 186 V 4.448573 10.340550 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874518 11.552600 Total kinetic energy from orbitals= 4.958567169545D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.001 180.117 8.212 -0.001 127.239 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 --- -528.8217 -6.6003 0.0005 0.0008 0.0009 1.2848 Low frequencies --- 12.4819 98.5209 123.2526 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6067839 5.1133905 9.0124612 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 -- -528.8216 98.5162 123.2490 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 4 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 5 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 7 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 9 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 10 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 11 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 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 -0.10 0.07 -0.10 -0.02 -0.06 -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 -- 135.1345 173.0501 200.0817 Red. masses -- 4.5138 4.0374 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4442 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 5 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 7 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 9 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 10 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 11 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 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 -- 244.2543 278.3675 369.6560 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 5 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 0.05 0.00 -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 0.00 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 -- 507.8299 539.4782 592.9179 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5674 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 4 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 5 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 6 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.03 -0.01 7 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 10 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 11 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 12 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 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 -- 595.6405 707.3937 745.7555 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6001 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 5 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 10 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 11 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 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 -- 782.8945 811.9929 834.9198 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 5 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 6 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 7 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 8 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 9 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 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 -0.01 -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 -- 840.1783 855.6450 875.8237 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 3 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 5 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 6 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 7 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 8 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 9 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 10 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 11 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 12 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 13 6 -0.11 0.14 -0.10 0.05 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 -0.18 0.17 0.01 0.04 0.05 16 6 -0.11 -0.14 -0.10 0.05 -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 0.18 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 -- 924.8032 948.6827 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6116 48.4185 1.5861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 5 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 8 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 9 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 10 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 11 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 12 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -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 -0.02 -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 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4941 1007.0707 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9719 19.6647 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 3 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 5 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 6 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 7 1 -0.13 0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 8 1 0.51 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 9 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 10 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 12 1 0.13 0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 14 1 0.06 -0.08 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 -- 1022.2372 1053.6317 1071.1435 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9469 96.9601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 2 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 4 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 5 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 6 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 7 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 10 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 11 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 12 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 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 -- 1095.3062 1111.4549 1158.1908 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 5 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 6 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.04 -0.03 -0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 8 1 0.01 0.01 -0.02 0.13 0.47 0.10 0.01 0.02 0.01 9 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 10 1 0.58 -0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 12 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 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 -- 1184.5442 1184.7832 1206.1962 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0128 0.0017 208.2522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 4 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 5 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 6 6 0.02 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 7 1 0.18 0.02 0.37 0.29 0.05 0.46 0.10 0.00 0.18 8 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 9 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 10 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 11 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 12 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 0.10 0.00 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 0.01 0.10 0.05 -0.07 -0.27 -0.20 15 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 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 -0.03 0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 18 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 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 -- 1208.1135 1236.3027 1298.8962 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2971 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 5 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 7 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 8 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 9 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 10 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 11 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 12 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 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 -- 1307.2808 1318.7106 1371.3559 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 4 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 5 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 7 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 8 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 9 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 10 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 11 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 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 0.18 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 -- 1403.4391 1453.8221 1464.5508 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0521 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 5 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 6 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 7 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 8 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 9 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 10 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 11 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 12 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 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 -- 1482.8116 1521.1440 1540.2815 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0295 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 2 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 5 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 6 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 9 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 10 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 11 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 12 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 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 -- 1559.5851 1583.0525 1601.7099 Red. masses -- 2.9911 1.0960 3.6474 Frc consts -- 4.2864 1.6183 5.5132 IR Inten -- 8.0783 7.1276 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 7 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 8 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 9 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 11 1 0.09 -0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 6 0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 14 1 -0.28 0.08 -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 -0.08 -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 -- 3017.4196 3020.9116 3036.3426 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7112 72.4718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1886 3069.1175 3087.3871 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4769 7.6576 35.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 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 -0.25 -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 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4882 3159.2491 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9214 5.7966 49.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 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 -- 3185.8074 3290.9007 3307.6396 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7697 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 5 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 11 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 12 1 -0.03 0.30 0.02 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 0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 944.855951782.037981902.37465 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.5 (Joules/Mol) 121.69898 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.33 194.43 248.98 287.87 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429751D-73 -73.366783 -168.933262 Total V=0 0.690372D+16 15.839083 36.470837 Vib (Bot) 0.909916D-87 -87.040999 -200.419306 Vib (Bot) 1 0.208378D+01 0.318852 0.734184 Vib (Bot) 2 0.165682D+01 0.219276 0.504902 Vib (Bot) 3 0.150663D+01 0.178008 0.409877 Vib (Bot) 4 0.116338D+01 0.065723 0.151334 Vib (Bot) 5 0.996539D+00 -0.001506 -0.003467 Vib (Bot) 6 0.801205D+00 -0.096256 -0.221638 Vib (Bot) 7 0.691270D+00 -0.160352 -0.369225 Vib (Bot) 8 0.492625D+00 -0.307484 -0.708007 Vib (Bot) 9 0.321382D+00 -0.492978 -1.135124 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253671D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146173D+03 2.164868 4.984793 Vib (V=0) 1 0.264293D+01 0.422086 0.971888 Vib (V=0) 2 0.223062D+01 0.348427 0.802282 Vib (V=0) 3 0.208743D+01 0.319613 0.735935 Vib (V=0) 4 0.176628D+01 0.247060 0.568876 Vib (V=0) 5 0.161494D+01 0.208156 0.479297 Vib (V=0) 6 0.144442D+01 0.159694 0.367708 Vib (V=0) 7 0.135314D+01 0.131344 0.302430 Vib (V=0) 8 0.120191D+01 0.079872 0.183913 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640672D+06 5.806636 13.370273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000795 -0.000000537 0.000001664 2 6 0.000001278 0.000001297 0.000002533 3 6 -0.000000967 -0.000002835 -0.000000257 4 6 -0.000001337 0.000001963 -0.000001140 5 6 -0.000003904 -0.000001560 -0.000000798 6 6 0.000000614 0.000001066 -0.000000339 7 1 0.000000486 -0.000000185 -0.000001795 8 1 0.000000855 -0.000000171 -0.000000660 9 1 0.000000700 0.000000226 -0.000000472 10 1 -0.000001094 0.000000137 0.000000666 11 1 -0.000000872 -0.000000253 0.000000100 12 1 -0.000000186 0.000000044 -0.000001462 13 6 0.000000073 0.000000015 0.000001871 14 1 0.000000181 -0.000000404 0.000000746 15 1 0.000000688 -0.000001075 -0.000000879 16 6 -0.000000112 0.000000581 0.000000642 17 1 -0.000000161 0.000000426 0.000000500 18 1 0.000000803 0.000001040 0.000000508 19 8 0.000002265 -0.000002240 0.000000466 20 8 0.000001125 0.000002225 0.000000024 21 6 0.000002249 -0.000000084 -0.000000180 22 1 -0.000001511 0.000000102 -0.000001536 23 1 -0.000000378 0.000000221 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003904 RMS 0.000001179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002622 RMS 0.000000589 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R12 R6 D42 D40 D58 1 0.56539 0.56537 -0.16959 0.16959 0.14496 D46 D36 D38 R9 D7 1 -0.14495 -0.11838 0.11838 -0.11436 -0.11054 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 4.37595 0.00000 0.00000 -0.00005 -0.00005 4.37590 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R10 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R11 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R12 4.37582 0.00000 0.00000 0.00007 0.00007 4.37589 R13 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R14 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44164 0.00000 0.00000 -0.00049 -0.00049 4.44116 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R23 4.44155 0.00000 0.00000 -0.00039 -0.00039 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A9 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A10 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73924 A11 1.63573 0.00000 0.00000 0.00006 0.00006 1.63578 A12 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A13 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A14 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54413 A15 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A16 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A17 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A18 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A19 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A20 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A21 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A22 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A23 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A24 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A25 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A28 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A29 1.63578 0.00000 0.00000 0.00000 0.00000 1.63579 A30 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A31 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A32 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A36 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A37 2.15574 0.00000 0.00000 -0.00006 -0.00006 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A40 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05540 0.00000 0.00000 0.00013 0.00013 1.05553 A54 1.82380 0.00000 0.00000 0.00019 0.00019 1.82398 A55 1.82375 0.00000 0.00000 0.00024 0.00024 1.82398 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D3 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -1.13884 0.00000 0.00000 0.00000 0.00000 -1.13883 D6 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D7 0.60094 0.00000 0.00000 -0.00001 -0.00001 0.60093 D8 1.75997 0.00000 0.00000 -0.00004 -0.00004 1.75993 D9 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D10 -2.78344 0.00000 0.00000 -0.00006 -0.00006 -2.78350 D11 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D12 2.99632 0.00000 0.00000 -0.00003 -0.00003 2.99630 D13 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60092 D14 -1.76002 0.00000 0.00000 0.00010 0.00010 -1.75993 D15 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 D16 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D17 -0.98649 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D18 1.25625 0.00000 0.00000 -0.00003 -0.00003 1.25622 D19 -3.02075 0.00000 0.00000 -0.00005 -0.00005 -3.02080 D20 -3.11375 0.00000 0.00000 0.00000 0.00000 -3.11376 D21 -0.87102 0.00000 0.00000 -0.00001 -0.00001 -0.87103 D22 1.13517 0.00000 0.00000 -0.00003 -0.00003 1.13514 D23 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13274 D24 -2.90768 0.00000 0.00000 -0.00003 -0.00003 -2.90771 D25 -0.90150 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D26 0.56915 0.00000 0.00000 0.00006 0.00006 0.56921 D27 -1.53604 0.00000 0.00000 0.00007 0.00007 -1.53598 D28 2.74996 0.00000 0.00000 0.00007 0.00007 2.75003 D29 -1.22223 0.00000 0.00000 0.00004 0.00004 -1.22219 D30 2.95576 0.00000 0.00000 0.00005 0.00005 2.95582 D31 0.95858 0.00000 0.00000 0.00006 0.00006 0.95864 D32 -3.01207 0.00000 0.00000 0.00007 0.00007 -3.01200 D33 1.16592 0.00000 0.00000 0.00008 0.00008 1.16600 D34 -0.83126 0.00000 0.00000 0.00008 0.00008 -0.83118 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D37 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D38 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D39 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D41 2.00969 0.00000 0.00000 0.00006 0.00006 2.00976 D42 -2.50765 0.00000 0.00000 0.00001 0.00001 -2.50764 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.91015 0.00000 0.00000 -0.00015 -0.00015 1.91000 D45 -0.09875 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D46 -2.69563 0.00000 0.00000 -0.00016 -0.00016 -2.69580 D47 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D48 3.11378 0.00000 0.00000 -0.00002 -0.00002 3.11376 D49 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D50 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25621 D51 0.87105 0.00000 0.00000 -0.00002 -0.00002 0.87103 D52 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D53 3.02079 0.00000 0.00000 0.00002 0.00002 3.02080 D54 -1.13514 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D55 0.90154 0.00000 0.00000 0.00001 0.00001 0.90154 D56 0.09876 0.00000 0.00000 0.00017 0.00017 0.09893 D57 -1.91015 0.00000 0.00000 0.00015 0.00015 -1.91001 D58 2.69562 0.00000 0.00000 0.00017 0.00017 2.69580 D59 1.53591 0.00000 0.00000 0.00006 0.00006 1.53597 D60 -2.75009 0.00000 0.00000 0.00005 0.00005 -2.75004 D61 -0.56927 0.00000 0.00000 0.00006 0.00006 -0.56921 D62 -2.95584 0.00000 0.00000 0.00002 0.00002 -2.95582 D63 -0.95866 0.00000 0.00000 0.00002 0.00002 -0.95864 D64 1.22216 0.00000 0.00000 0.00002 0.00002 1.22219 D65 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D66 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D67 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D68 1.77119 0.00000 0.00000 0.00004 0.00004 1.77124 D69 -2.49228 0.00000 0.00000 0.00005 0.00005 -2.49224 D70 -0.42037 0.00000 0.00000 0.00005 0.00005 -0.42032 D71 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D72 2.08927 0.00000 0.00000 -0.00009 -0.00009 2.08918 D73 -2.15990 0.00000 0.00000 -0.00009 -0.00009 -2.15999 D74 -2.08910 0.00000 0.00000 -0.00008 -0.00008 -2.08918 D75 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D76 2.03411 0.00000 0.00000 -0.00009 -0.00009 2.03401 D77 2.16008 0.00000 0.00000 -0.00009 -0.00009 2.15999 D78 -2.03391 0.00000 0.00000 -0.00010 -0.00010 -2.03401 D79 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D80 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D81 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D82 -1.77131 0.00000 0.00000 0.00007 0.00007 -1.77124 D83 0.42023 0.00000 0.00000 0.00008 0.00008 0.42031 D84 2.49215 0.00000 0.00000 0.00008 0.00008 2.49223 D85 -0.45437 0.00000 0.00000 -0.00006 -0.00006 -0.45443 D86 1.26772 0.00000 0.00000 0.00005 0.00005 1.26777 D87 -0.15812 0.00000 0.00000 -0.00027 -0.00027 -0.15839 D88 1.92748 0.00000 0.00000 -0.00028 -0.00028 1.92720 D89 -2.24065 0.00000 0.00000 -0.00027 -0.00027 -2.24092 D90 0.15812 0.00000 0.00000 0.00028 0.00028 0.15839 D91 -1.92749 0.00000 0.00000 0.00029 0.00029 -1.92720 D92 2.24064 0.00000 0.00000 0.00028 0.00028 2.24092 D93 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D94 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D95 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D96 0.48242 0.00000 0.00000 -0.00010 -0.00010 0.48232 D97 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 D98 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.160562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(4,20) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,6) 2.3156 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0773 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5151 -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) 2.3504 -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) 2.3504 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -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(2,1,6) 118.4538 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 98.97 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 120.2513 -DE/DX = 0.0 ! ! A10 A(4,3,7) 99.6539 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7202 -DE/DX = 0.0 ! ! A12 A(7,3,16) 115.5327 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.8159 -DE/DX = 0.0 ! ! A14 A(3,4,10) 88.474 -DE/DX = 0.0 ! ! A15 A(3,4,20) 106.887 -DE/DX = 0.0 ! ! A16 A(5,4,10) 127.1124 -DE/DX = 0.0 ! ! A17 A(5,4,20) 108.9926 -DE/DX = 0.0 ! ! A18 A(10,4,20) 114.2783 -DE/DX = 0.0 ! ! A19 A(4,5,6) 106.8167 -DE/DX = 0.0 ! ! A20 A(4,5,11) 127.1118 -DE/DX = 0.0 ! ! A21 A(4,5,19) 108.9928 -DE/DX = 0.0 ! ! A22 A(6,5,11) 88.4748 -DE/DX = 0.0 ! ! A23 A(6,5,19) 106.8863 -DE/DX = 0.0 ! ! A24 A(11,5,19) 114.278 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.9709 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2222 -DE/DX = 0.0 ! ! A27 A(1,6,13) 120.2502 -DE/DX = 0.0 ! ! A28 A(5,6,12) 99.6517 -DE/DX = 0.0 ! ! A29 A(5,6,13) 93.7236 -DE/DX = 0.0 ! ! A30 A(12,6,13) 115.5327 -DE/DX = 0.0 ! ! A31 A(6,13,14) 107.685 -DE/DX = 0.0 ! ! A32 A(6,13,15) 109.4927 -DE/DX = 0.0 ! ! A33 A(6,13,16) 112.7307 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6692 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.2792 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6646 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.5148 -DE/DX = 0.0 ! ! A38 A(3,16,13) 112.7305 -DE/DX = 0.0 ! ! A39 A(3,16,17) 107.686 -DE/DX = 0.0 ! ! A40 A(3,16,18) 109.4917 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.2793 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6649 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6692 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.5178 -DE/DX = 0.0 ! ! A45 A(5,19,21) 106.883 -DE/DX = 0.0 ! ! A46 A(4,20,21) 106.8831 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3909 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8871 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7873 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0599 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.4701 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.4959 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.4931 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1625 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -166.1614 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -65.2505 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6776 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 34.4312 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 100.8389 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) -5.5881 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -159.4793 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 65.2478 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 171.6768 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -34.4296 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -100.842 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 5.587 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 159.4806 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -56.5217 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 71.9777 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -173.0764 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.4049 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -49.9055 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 65.0404 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 64.9026 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -166.598 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -51.6521 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 32.6098 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -88.0089 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 157.5612 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -70.0287 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 169.3527 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 54.9227 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) -172.579 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 66.8024 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -47.6276 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0006 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 101.1746 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -115.148 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -101.1743 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0009 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 143.6783 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 115.147 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -143.6778 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) -0.0004 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 109.4437 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) -5.658 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -154.4485 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 56.5234 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 178.4065 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -64.9007 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -71.9759 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 49.9072 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 166.6001 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) 173.0784 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) -65.0386 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 51.6543 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 5.6586 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) -109.4438 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) 154.4478 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 88.0014 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) -157.5686 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -32.6166 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) -169.3572 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -54.9272 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 70.0248 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -66.8075 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 47.6225 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) 172.5745 -DE/DX = 0.0 ! ! D68 D(6,13,15,22) 101.4819 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.7974 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -24.0854 -DE/DX = 0.0 ! ! D71 D(6,13,16,3) 0.0043 -DE/DX = 0.0 ! ! D72 D(6,13,16,17) 119.7064 -DE/DX = 0.0 ! ! D73 D(6,13,16,18) -123.7533 -DE/DX = 0.0 ! ! D74 D(14,13,16,3) -119.6966 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0055 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5458 -DE/DX = 0.0 ! ! D77 D(15,13,16,3) 123.7634 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5346 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0057 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 26.0367 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.6267 -DE/DX = 0.0 ! ! D82 D(3,16,18,22) -101.4888 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 24.0777 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7899 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -26.0333 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.6349 -DE/DX = 0.0 ! ! D87 D(5,19,21,20) -9.0596 -DE/DX = 0.0 ! ! D88 D(5,19,21,22) 110.4366 -DE/DX = 0.0 ! ! D89 D(5,19,21,23) -128.3796 -DE/DX = 0.0 ! ! D90 D(4,20,21,19) 9.0593 -DE/DX = 0.0 ! ! D91 D(4,20,21,22) -110.4369 -DE/DX = 0.0 ! ! D92 D(4,20,21,23) 128.3793 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.6412 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3195 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3188 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.6405 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.6612 -DE/DX = 0.0 ! ! 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020\\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 36 minutes 54.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 7 14:55:20 2017.