Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044844/Gau-13250.inp" -scrdir="/home/scan-user-1/run/10044844/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13251. 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 13-Mar-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1497446.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81354 0.70564 1.46678 C -1.10276 1.36638 0.28702 C -1.1029 -1.36641 0.2869 C -0.81362 -0.70579 1.46672 C 0.75578 0.69169 -0.88995 H 0.45061 1.34619 -1.6949 C 0.75579 -0.69171 -0.88996 H 0.45057 -1.34626 -1.69484 H -0.96411 -2.44536 0.23826 H -0.96387 2.44532 0.23847 C -2.08275 -0.77875 -0.70741 H -1.88276 -1.17159 -1.71339 H -3.08781 -1.13983 -0.4492 C -2.08276 0.77891 -0.70725 H -1.88296 1.17195 -1.71318 H -3.08778 1.13992 -0.44877 H -0.37034 -1.24548 2.29977 H -0.37019 1.2452 2.29988 O 1.79714 1.14407 -0.08311 O 1.79715 -1.14403 -0.08309 C 2.58744 -0.00002 0.20754 H 3.49462 -0.00005 -0.42254 H 2.85567 0.00003 1.26771 Add virtual bond connecting atoms C5 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H6 and H15 Dist= 4.42D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H8 and H12 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.3401 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3399 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5408 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.1312 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.3171 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.668 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4801 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1927 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9487 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3143 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6704 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4812 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1888 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9485 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5416 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 119.7622 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 120.1306 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.587 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.051 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 102.2603 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.2445 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 116.4616 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 108.9526 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 104.0144 calculate D2E/DX2 analytically ! ! A26 A(3,7,5) 107.0498 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 88.5794 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 102.264 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 127.2498 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.9497 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 116.4625 calculate D2E/DX2 analytically ! ! A32 A(7,8,12) 104.014 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 110.1643 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 108.0588 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8254 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3234 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 110.963 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 109.1842 calculate D2E/DX2 analytically ! ! A39 A(8,12,11) 101.596 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8255 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 110.1648 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 108.0576 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 110.9629 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 109.1841 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3242 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 101.5891 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 105.8358 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 105.8392 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.891 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5588 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5636 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0254 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1572 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2884 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,5) 99.6757 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,10) -5.456 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,14) -161.0104 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 165.7568 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -165.7551 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.1759 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.0927 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.3823 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0444 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2242 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7492 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.153 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5784 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0535 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5471 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.1626 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2644 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.5188 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.0967 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6697 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1888 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5733 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9997 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0244 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,17) -99.6783 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1558 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,17) 5.4532 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2836 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,17) 161.0138 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.0995 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1665 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.3735 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2307 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.0352 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -63.7578 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5729 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1612 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0458 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1469 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2807 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5317 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.0863 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6587 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5289 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5829 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9894 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1981 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,15) -37.0968 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,15) 73.3723 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,15) -140.0995 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,3) 0.0039 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,8) 101.5776 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,20) -109.8858 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,3) -101.5784 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,8) -0.0047 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,20) 148.5319 calculate D2E/DX2 analytically ! ! D62 D(19,5,7,3) 109.8912 calculate D2E/DX2 analytically ! ! D63 D(19,5,7,8) -148.5351 calculate D2E/DX2 analytically ! ! D64 D(19,5,7,20) 0.0015 calculate D2E/DX2 analytically ! ! D65 D(2,5,19,21) 123.7941 calculate D2E/DX2 analytically ! ! D66 D(6,5,19,21) -141.6187 calculate D2E/DX2 analytically ! ! D67 D(7,5,19,21) 10.7219 calculate D2E/DX2 analytically ! ! D68 D(5,6,15,14) 19.5537 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 37.1084 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,12) -73.3544 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,12) 140.1116 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) -123.7965 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) -10.7251 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) 141.6228 calculate D2E/DX2 analytically ! ! D75 D(7,8,12,11) -19.5767 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,8) -35.5066 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,8) -151.8038 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,8) 90.1719 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.0096 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.1878 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.1572 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.168 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.0102 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6652 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 120.178 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6438 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.0111 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.5176 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -90.1612 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.8141 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) -17.2698 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 102.1734 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -136.1372 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 17.2712 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -102.1729 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 136.1355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831454 2.301003 3.012545 3.157505 0.000000 6 H 3.464762 2.518200 3.701224 3.975509 1.081406 7 C 3.157469 3.012504 2.301072 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464653 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134907 1.088927 3.814570 3.385363 2.702915 11 C 2.922570 2.559465 1.514630 2.518500 3.201997 12 H 3.844568 3.324352 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324472 3.844632 2.805592 16 H 3.005013 2.129082 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555152 3.853387 2.932000 3.067583 2.259497 21 C 3.694632 3.935848 3.935971 3.694699 2.244527 22 H 4.756866 4.848346 4.848440 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741852 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212252 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484896 2.702997 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218835 3.541360 12 H 3.432803 2.805397 2.339936 2.505067 4.211431 13 H 4.500270 3.894649 3.756907 2.585944 4.223429 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333754 3.433238 4.211575 2.505026 16 H 3.757068 4.280479 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079336 2.458064 4.268872 18 H 4.079471 3.898011 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069405 4.539832 21 C 3.161894 2.244523 3.161900 4.312081 4.311896 22 H 3.563317 2.863226 3.563319 5.127998 5.127856 23 H 4.046413 3.089261 4.046440 4.650842 4.650556 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098724 1.746800 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098725 1.746810 17 H 3.491893 4.289329 3.866864 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643462 5.404900 3.946714 4.025055 20 O 3.946747 4.024969 4.898659 4.375042 4.643726 21 C 4.822260 5.004519 5.825708 4.822276 5.004716 22 H 5.638664 5.652874 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719592 16 17 18 19 20 16 H 0.000000 17 H 4.541928 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830923 1.420558 1.420483 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290488 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 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 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990796 0.9274522 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537371710401 1.333470217402 2.771816230555 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 -1.537371710401 1.333470217402 2.771816230555 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 -1.537371710401 1.333470217402 2.771816230555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537371710401 1.333470217402 2.771816230555 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083908762484 2.582084123017 0.542387258844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083908762484 2.582084123017 0.542387258844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083908762484 2.582084123017 0.542387258844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083908762484 2.582084123017 0.542387258844 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084175592058 -2.582132996747 0.542168050612 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 -2.084175592058 -2.582132996747 0.542168050612 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 -2.084175592058 -2.582132996747 0.542168050612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084175592058 -2.582132996747 0.542168050612 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537515524915 -1.333755386957 2.771693398357 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 -1.537515524915 -1.333755386957 2.771693398357 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 -1.537515524915 -1.333755386957 2.771693398357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537515524915 -1.333755386957 2.771693398357 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428220861433 1.307108320670 -1.681752369422 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 1.428220861433 1.307108320670 -1.681752369422 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 1.428220861433 1.307108320670 -1.681752369422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428220861433 1.307108320670 -1.681752369422 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.851525669131 2.543922778520 -3.202887420088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.851525669131 2.543922778520 -3.202887420088 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.428226339163 -1.307136921838 -1.681782605040 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 C7 Shell 24 SP 3 bf 79 - 82 1.428226339163 -1.307136921838 -1.681782605040 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 C7 Shell 25 SP 1 bf 83 - 86 1.428226339163 -1.307136921838 -1.681782605040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.428226339163 -1.307136921838 -1.681782605040 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.851453486931 -2.544066568511 -3.202785374877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.851453486931 -2.544066568511 -3.202785374877 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821894982212 -4.621053027032 0.450247992057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821894982212 -4.621053027032 0.450247992057 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821452109478 4.620988997065 0.450648613997 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 -1.821452109478 4.620988997065 0.450648613997 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935827441493 -1.471625850525 -1.336809320029 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 C11 Shell 34 SP 3 bf 100 - 103 -3.935827441493 -1.471625850525 -1.336809320029 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 C11 Shell 35 SP 1 bf 104 - 107 -3.935827441493 -1.471625850525 -1.336809320029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935827441493 -1.471625850525 -1.336809320029 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.557906835720 -2.213976443613 -3.237836015190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.557906835720 -2.213976443613 -3.237836015190 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.835111859129 -2.153973692676 -0.848868804435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.835111859129 -2.153973692676 -0.848868804435 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935853682095 1.471926847354 -1.336506963848 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935853682095 1.471926847354 -1.336506963848 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935853682095 1.471926847354 -1.336506963848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935853682095 1.471926847354 -1.336506963848 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.558284456625 2.214672337877 -3.237446731606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.558284456625 2.214672337877 -3.237446731606 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.835058631303 2.154137017671 -0.848056222198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.835058631303 2.154137017671 -0.848056222198 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.699845358321 -2.353619855233 4.345939201988 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 -0.699845358321 -2.353619855233 4.345939201988 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.699548326633 2.353094567758 4.346133843779 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 -0.699548326633 2.353094567758 4.346133843779 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396104240053 2.161971146195 -0.157060854173 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 3.396104240053 2.161971146195 -0.157060854173 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 3.396104240053 2.161971146195 -0.157060854173 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396104240053 2.161971146195 -0.157060854173 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396119041213 -2.161901769831 -0.157023059651 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 3.396119041213 -2.161901769831 -0.157023059651 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 3.396119041213 -2.161901769831 -0.157023059651 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396119041213 -2.161901769831 -0.157023059651 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889545195911 -0.000043844821 0.392195605254 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 4.889545195911 -0.000043844821 0.392195605254 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 4.889545195911 -0.000043844821 0.392195605254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889545195911 -0.000043844821 0.392195605254 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603866949139 -0.000100662149 -0.798488705733 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 6.603866949139 -0.000100662149 -0.798488705733 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396432105721 0.000052494091 2.395615221199 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 5.396432105721 0.000052494091 2.395615221199 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 649.1487952111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -500.490586536 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 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= 1.28D-01 1.35D-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= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-07 8.38D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.38D-10 3.31D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-13 7.82D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00082 -0.00051 0.00056 0.00021 0.00042 7 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 8 3PY -0.00024 0.00015 0.00012 -0.00018 -0.00110 9 3PZ -0.00025 0.00022 -0.00013 -0.00010 0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 18 2PX -0.00001 0.00005 0.00004 -0.00006 -0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00054 0.00089 -0.00054 0.00142 0.00418 22 3PX -0.00003 -0.00014 -0.00018 0.00077 0.00117 23 3PY 0.00024 -0.00035 0.00038 -0.00027 -0.00133 24 3PZ 0.00001 -0.00032 -0.00029 -0.00005 0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00103 0.00011 -0.00054 0.00144 -0.00417 37 3PX -0.00010 -0.00011 -0.00018 0.00078 -0.00116 38 3PY 0.00042 0.00002 -0.00038 0.00028 -0.00133 39 3PZ -0.00026 -0.00019 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 47 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 48 2PX 0.00007 0.00002 -0.00004 -0.00009 0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 51 3S -0.00091 0.00034 0.00056 0.00021 -0.00042 52 3PX -0.00010 0.00002 0.00004 0.00015 -0.00041 53 3PY -0.00027 0.00010 -0.00012 0.00018 -0.00110 54 3PZ 0.00033 -0.00006 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 0.00001 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 61 5 C 1S -0.00001 0.00000 -0.00012 0.70040 0.70400 62 2S -0.00003 0.00029 -0.00037 0.03452 0.03570 63 2PX -0.00013 0.00022 0.00006 0.00042 0.00032 64 2PY -0.00002 0.00015 0.00013 0.00028 -0.00006 65 2PZ -0.00010 0.00020 0.00003 0.00052 0.00061 66 3S 0.00088 -0.00190 0.00100 -0.00723 -0.01892 67 3PX 0.00079 -0.00081 0.00084 0.00005 0.00002 68 3PY 0.00020 -0.00065 -0.00051 -0.00056 0.00447 69 3PZ 0.00071 -0.00076 0.00071 -0.00059 -0.00249 70 4XX -0.00005 0.00009 0.00012 -0.00637 -0.00613 71 4YY -0.00013 0.00005 -0.00003 -0.00641 -0.00591 72 4ZZ -0.00006 0.00003 -0.00006 -0.00633 -0.00609 73 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 74 4XZ -0.00004 0.00006 0.00017 0.00020 0.00020 75 4YZ 0.00001 0.00008 0.00001 -0.00008 -0.00001 76 6 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 77 2S 0.00009 0.00004 0.00031 0.00162 0.00089 78 7 C 1S 0.00001 0.00000 -0.00012 0.70366 -0.70074 79 2S 0.00025 0.00015 -0.00037 0.03468 -0.03554 80 2PX 0.00026 0.00003 0.00006 0.00042 -0.00032 81 2PY -0.00013 -0.00007 -0.00013 -0.00028 -0.00007 82 2PZ 0.00022 0.00005 0.00003 0.00052 -0.00061 83 3S -0.00204 -0.00046 0.00100 -0.00731 0.01889 84 3PX -0.00112 0.00014 0.00084 0.00005 -0.00001 85 3PY 0.00064 0.00023 0.00051 0.00054 0.00447 86 3PZ -0.00103 0.00010 0.00071 -0.00060 0.00249 87 4XX 0.00010 0.00001 0.00012 -0.00640 0.00610 88 4YY 0.00012 -0.00007 -0.00003 -0.00644 0.00588 89 4ZZ 0.00006 -0.00003 -0.00006 -0.00636 0.00606 90 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00004 91 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 92 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 93 8 H 1S 0.00006 0.00009 0.00006 -0.00027 0.00008 94 2S -0.00003 0.00009 0.00031 0.00163 -0.00088 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 0.00001 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 98 2S -0.00004 0.00006 -0.00012 -0.00010 -0.00006 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 100 2S 0.00013 0.00002 -0.00005 -0.00009 0.00007 101 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 102 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 103 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 104 3S -0.00096 -0.00007 0.00003 0.00021 0.00052 105 3PX -0.00047 0.00001 0.00022 0.00031 -0.00031 106 3PY -0.00011 0.00013 0.00017 -0.00004 0.00019 107 3PZ -0.00017 -0.00005 0.00006 -0.00029 0.00052 108 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 109 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 110 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 111 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 112 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 113 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 114 12 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 115 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 116 13 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 117 2S -0.00010 0.00003 0.00011 0.00032 -0.00036 118 14 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 119 2S -0.00007 0.00011 -0.00005 -0.00009 -0.00007 120 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 121 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 122 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 123 3S 0.00053 -0.00080 0.00003 0.00021 -0.00052 124 3PX 0.00030 -0.00037 0.00022 0.00031 0.00031 125 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 126 3PZ 0.00006 -0.00016 0.00006 -0.00028 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-0.00448 0.01237 0.00094 -0.00009 0.00324 147 3PX 0.00016 -0.00027 0.00058 -0.00043 -0.00052 148 3PY 0.00004 -0.00039 0.00045 0.00072 -0.00023 149 3PZ 0.00015 -0.00016 0.00039 0.00015 -0.00001 150 4XX 0.00265 -0.00778 -0.00014 -0.00015 -0.00034 151 4YY 0.00263 -0.00786 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00268 -0.00775 0.00005 -0.00005 -0.00033 153 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 154 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S 0.94006 0.31898 -0.00006 -0.00003 0.00013 157 2S 0.02436 0.00835 0.00005 0.00011 0.00031 158 2PX -0.00012 -0.00003 -0.00010 0.00010 -0.00007 159 2PY 0.00084 0.00026 0.00000 0.00004 0.00003 160 2PZ -0.00030 -0.00010 -0.00005 0.00003 -0.00003 161 3S 0.01254 0.00398 0.00094 -0.00007 -0.00324 162 3PX -0.00031 -0.00004 0.00058 -0.00043 0.00052 163 3PY 0.00033 0.00021 -0.00045 -0.00072 -0.00023 164 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 165 4XX -0.00779 -0.00264 -0.00014 -0.00015 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0.58576 124 3PX 0.31161 125 3PY 0.27242 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00536 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33924 135 16 H 1S 0.52925 136 2S 0.32172 137 17 H 1S 0.53326 138 2S 0.34344 139 18 H 1S 0.53326 140 2S 0.34344 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96623 145 2PZ 1.04402 146 3S 1.01132 147 3PX 0.48633 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90463 159 2PY 0.96625 160 2PZ 1.04401 161 3S 1.01129 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863758 0.567554 -0.040452 0.513839 -0.014280 -0.000241 2 C 0.567554 4.996750 -0.023076 -0.040453 0.108684 -0.025384 3 C -0.040452 -0.023076 4.996737 0.567569 -0.005100 0.001566 4 C 0.513839 -0.040453 0.567569 4.863723 -0.027136 0.001155 5 C -0.014280 0.108684 -0.005100 -0.027136 4.925828 0.363412 6 H -0.000241 -0.025384 0.001566 0.001155 0.363412 0.566957 7 C -0.027142 -0.005098 0.108677 -0.014276 0.511384 -0.045553 8 H 0.001155 0.001566 -0.025384 -0.000242 -0.045550 -0.000242 9 H 0.007059 0.000197 0.361727 -0.038390 0.000944 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008926 0.000007 11 C -0.030118 -0.035089 0.371244 -0.024796 -0.008676 0.000177 12 H 0.000899 0.001628 -0.037711 0.003489 0.000464 -0.000511 13 H 0.001827 0.002206 -0.034289 -0.005804 0.000388 0.000014 14 C -0.024796 0.371235 -0.035092 -0.030116 -0.016334 -0.002064 15 H 0.003490 -0.037706 0.001630 0.000899 -0.005287 0.007910 16 H -0.005808 -0.034291 0.002204 0.001828 0.002106 -0.000275 17 H -0.050071 0.005863 -0.049076 0.366954 0.000247 0.000012 18 H 0.366954 -0.049076 0.005863 -0.050070 0.000046 -0.000105 19 O 0.001624 -0.020450 -0.000063 0.002494 0.232649 -0.034867 20 O 0.002496 -0.000064 -0.020444 0.001624 -0.040899 0.002095 21 C 0.002094 0.001062 0.001062 0.002093 -0.062512 0.005511 22 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 23 H -0.000027 0.000223 0.000223 -0.000027 0.005085 -0.000316 7 8 9 10 11 12 1 C -0.027142 0.001155 0.007059 -0.038391 -0.030118 0.000899 2 C -0.005098 0.001566 0.000197 0.361729 -0.035089 0.001628 3 C 0.108677 -0.025384 0.361727 0.000197 0.371244 -0.037711 4 C -0.014276 -0.000242 -0.038390 0.007059 -0.024796 0.003489 5 C 0.511384 -0.045550 0.000944 -0.008926 -0.008676 0.000464 6 H -0.045553 -0.000242 -0.000045 0.000007 0.000177 -0.000511 7 C 4.925829 0.363412 -0.008924 0.000944 -0.016328 -0.005290 8 H 0.363412 0.566941 0.000007 -0.000045 -0.002067 0.007913 9 H -0.008924 0.000007 0.610158 -0.000003 -0.053192 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610154 0.005215 -0.000165 11 C -0.016328 -0.002067 -0.053192 0.005215 5.075079 0.356909 12 H -0.005290 0.007913 -0.001211 -0.000165 0.356909 0.625254 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368641 -0.043451 14 C -0.008677 0.000178 0.005215 -0.053190 0.329149 -0.028744 15 H 0.000464 -0.000510 -0.000165 -0.001212 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035155 0.004712 17 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 18 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 19 O -0.040896 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232650 -0.034864 0.000694 -0.000014 0.000367 0.000142 21 C -0.062515 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005052 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024796 0.003490 -0.005808 -0.050071 0.366954 2 C 0.002206 0.371235 -0.037706 -0.034291 0.005863 -0.049076 3 C -0.034289 -0.035092 0.001630 0.002204 -0.049076 0.005863 4 C -0.005804 -0.030116 0.000899 0.001828 0.366954 -0.050070 5 C 0.000388 -0.016334 -0.005287 0.002106 0.000247 0.000046 6 H 0.000014 -0.002064 0.007910 -0.000275 0.000012 -0.000105 7 C 0.002106 -0.008677 0.000464 0.000388 0.000046 0.000247 8 H -0.000275 0.000178 -0.000510 0.000014 -0.000105 0.000012 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.007911 -0.000146 10 H -0.000109 -0.053190 -0.001212 -0.000542 -0.000146 -0.007911 11 C 0.368641 0.329149 -0.028745 -0.035155 0.005622 -0.000116 12 H -0.043451 -0.028744 -0.011487 0.004712 -0.000185 0.000016 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000064 -0.000002 14 C -0.035154 5.075079 0.356913 0.368641 -0.000116 0.005622 15 H 0.004711 0.356913 0.625240 -0.043448 0.000016 -0.000185 16 H -0.010679 0.368641 -0.043448 0.601475 -0.000002 -0.000064 17 H -0.000064 -0.000116 0.000016 -0.000002 0.612035 -0.007056 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007056 0.612034 19 O -0.000001 0.000367 0.000142 -0.000024 -0.000013 0.000455 20 O -0.000024 0.000172 -0.000004 -0.000001 0.000455 -0.000013 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002496 0.002094 0.000173 -0.000027 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 4 C 0.002494 0.001624 0.002093 0.000173 -0.000027 5 C 0.232649 -0.040899 -0.062512 0.005054 0.005085 6 H -0.034867 0.002095 0.005511 0.000721 -0.000316 7 C -0.040896 0.232650 -0.062515 0.005052 0.005087 8 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H -0.000013 0.000455 0.000109 0.000002 0.000088 18 H 0.000455 -0.000013 0.000109 0.000002 0.000088 19 O 8.198895 -0.046016 0.265656 -0.050466 -0.034081 20 O -0.046016 8.198847 0.265683 -0.050476 -0.034082 21 C 0.265656 0.265683 4.653400 0.344924 0.370048 22 H -0.050466 -0.050476 0.344924 0.685954 -0.067647 23 H -0.034081 -0.034082 0.370048 -0.067647 0.603077 Mulliken charges: 1 1 C -0.101597 2 C -0.147906 3 C -0.147907 4 C -0.101589 5 C 0.078408 6 H 0.160064 7 C 0.078411 8 H 0.160074 9 H 0.124722 10 H 0.124725 11 C -0.278296 12 H 0.127343 13 H 0.149025 14 C -0.278292 15 H 0.127347 16 H 0.149027 17 H 0.123298 18 H 0.123298 19 O -0.478348 20 O -0.478326 21 C 0.207926 22 H 0.126014 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023181 3 C -0.023185 4 C 0.021709 5 C 0.238472 7 C 0.238485 11 C -0.001927 14 C -0.001918 19 O -0.478348 20 O -0.478326 21 C 0.486517 APT charges: 1 1 C -0.457298 2 C -0.547896 3 C -0.547890 4 C -0.457306 5 C -0.367721 6 H 0.471995 7 C -0.367709 8 H 0.471995 9 H 0.474797 10 H 0.474788 11 C -0.928952 12 H 0.388652 13 H 0.582130 14 C -0.928975 15 H 0.388701 16 H 0.582102 17 H 0.484421 18 H 0.484409 19 O -0.293047 20 O -0.293013 21 C -0.634926 22 H 0.553559 23 H 0.467183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027111 2 C -0.073108 3 C -0.073092 4 C 0.027115 5 C 0.104274 7 C 0.104286 11 C 0.041830 14 C 0.041828 19 O -0.293047 20 O -0.293013 21 C 0.385816 Electronic spatial extent (au): = 1485.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= -0.0009 ZZZ= -0.9046 XYY= -4.0791 XXY= -0.0008 XXZ= 0.4504 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8064 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8196 XXXY= -0.0021 XXXZ= 18.8562 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= 10.3965 ZZZY= -0.0015 XXYY= -281.2160 XXZZ= -255.2221 YYZZ= -134.5002 XXYZ= 0.0016 YYXZ= 1.1867 ZZXY= 0.0002 N-N= 6.491487952111D+02 E-N=-2.463405372345D+03 KE= 4.958692932042D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026243 2 O -19.168143 29.026376 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891273 9 O -10.184982 15.885142 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393776 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696600 20 O -0.606735 1.505290 21 O -0.585295 1.405903 22 O -0.528809 1.344196 23 O -0.500669 1.235642 24 O -0.494693 0.988541 25 O -0.470843 1.372460 26 O -0.453094 1.129705 27 O -0.451443 1.558042 28 O -0.439883 1.455852 29 O -0.408474 1.373781 30 O -0.397518 1.222882 31 O -0.388483 1.335182 32 O -0.379531 1.738080 33 O -0.362682 1.577248 34 O -0.351210 2.030420 35 O -0.345827 1.372141 36 O -0.328502 2.080129 37 O -0.322521 1.474660 38 O -0.317248 1.376123 39 O -0.274648 1.485708 40 O -0.196482 1.364465 41 O -0.190517 1.731265 42 V -0.004620 1.485928 43 V 0.015432 1.609496 44 V 0.081002 0.915248 45 V 0.109310 1.687705 46 V 0.112677 1.183760 47 V 0.119649 0.934078 48 V 0.130579 1.027794 49 V 0.133834 1.168556 50 V 0.145664 1.769692 51 V 0.154505 1.476270 52 V 0.169648 1.340519 53 V 0.171652 1.165938 54 V 0.175191 1.480699 55 V 0.180017 1.673964 56 V 0.197234 1.280018 57 V 0.202998 1.210211 58 V 0.212508 2.247472 59 V 0.242898 1.377324 60 V 0.243185 1.426386 61 V 0.247893 1.298381 62 V 0.305767 1.659868 63 V 0.317430 1.461581 64 V 0.328670 1.784384 65 V 0.375845 2.420561 66 V 0.435525 1.974869 67 V 0.470780 1.836072 68 V 0.482678 1.849496 69 V 0.487316 1.723744 70 V 0.505737 1.943596 71 V 0.530408 2.089110 72 V 0.534098 2.108756 73 V 0.546822 2.682765 74 V 0.570171 2.010608 75 V 0.573647 2.105124 76 V 0.582502 1.892918 77 V 0.582921 2.333192 78 V 0.605967 2.037514 79 V 0.626448 1.941506 80 V 0.646684 2.544747 81 V 0.651715 2.585756 82 V 0.680285 2.396490 83 V 0.691768 2.207457 84 V 0.725478 2.419980 85 V 0.738149 2.502925 86 V 0.747110 2.102204 87 V 0.763058 2.595415 88 V 0.804860 2.689970 89 V 0.813032 2.493394 90 V 0.824739 2.636219 91 V 0.835675 2.550322 92 V 0.847816 2.543840 93 V 0.849114 2.717490 94 V 0.859115 2.467523 95 V 0.866605 2.758928 96 V 0.882299 2.477137 97 V 0.888055 2.763390 98 V 0.891082 2.716570 99 V 0.897252 2.421047 100 V 0.904016 2.640424 101 V 0.919501 2.645894 102 V 0.950551 2.581703 103 V 0.962275 2.723190 104 V 0.973370 2.502679 105 V 0.985601 2.701700 106 V 1.011357 2.626921 107 V 1.053444 2.444068 108 V 1.076119 2.863424 109 V 1.120436 2.670354 110 V 1.129675 2.448766 111 V 1.140318 2.491321 112 V 1.148110 2.912285 113 V 1.199617 2.731666 114 V 1.202987 2.409988 115 V 1.251518 2.443002 116 V 1.289981 2.614789 117 V 1.314328 3.088163 118 V 1.329334 2.513792 119 V 1.399914 2.550907 120 V 1.415033 2.593787 121 V 1.441400 2.613817 122 V 1.462979 2.614759 123 V 1.486729 2.665684 124 V 1.533139 2.751284 125 V 1.563869 2.815565 126 V 1.584141 2.784667 127 V 1.629004 2.826454 128 V 1.644026 2.794675 129 V 1.679852 2.875085 130 V 1.732422 2.883880 131 V 1.746840 2.873344 132 V 1.759801 3.108725 133 V 1.792162 3.008146 134 V 1.857996 3.081151 135 V 1.870895 3.167635 136 V 1.893813 3.375208 137 V 1.898637 3.266031 138 V 1.944176 3.272834 139 V 1.961284 3.454014 140 V 1.963133 3.439943 141 V 1.988869 3.731209 142 V 2.013158 3.677570 143 V 2.015462 3.676422 144 V 2.023244 3.500492 145 V 2.059259 3.569053 146 V 2.077820 3.498394 147 V 2.098820 3.469770 148 V 2.113567 3.535476 149 V 2.181231 3.674429 150 V 2.183728 3.631561 151 V 2.237845 3.551370 152 V 2.261895 3.625860 153 V 2.278224 3.580934 154 V 2.279630 3.533980 155 V 2.316287 3.724509 156 V 2.318616 3.591503 157 V 2.372401 3.754128 158 V 2.414595 3.847205 159 V 2.448603 3.809396 160 V 2.459895 3.794913 161 V 2.464063 3.874418 162 V 2.482331 3.840157 163 V 2.510893 4.035292 164 V 2.550408 3.953399 165 V 2.590782 4.382846 166 V 2.633657 4.414820 167 V 2.648752 4.252938 168 V 2.674128 4.230545 169 V 2.691906 4.389538 170 V 2.701509 4.314823 171 V 2.754758 4.306822 172 V 2.767592 4.287612 173 V 2.803465 4.638544 174 V 2.888684 4.501863 175 V 2.896747 4.660078 176 V 2.943395 4.756897 177 V 3.132761 4.935435 178 V 3.137586 4.878517 179 V 4.011882 10.923901 180 V 4.124322 10.774069 181 V 4.127735 10.127353 182 V 4.223123 10.317894 183 V 4.288360 10.231839 184 V 4.360767 10.435646 185 V 4.379917 10.329828 186 V 4.448625 10.394570 187 V 4.509001 10.502692 188 V 4.603262 10.567490 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958692932042D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.472 0.002 176.000 -16.888 0.002 166.127 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 0.000000002 -0.000000224 -0.000001415 2 6 -0.000001437 0.000000481 0.000000384 3 6 0.000000592 0.000000416 -0.000000288 4 6 -0.000003314 -0.000000523 0.000000108 5 6 -0.000004599 0.000002752 -0.000005817 6 1 -0.000001262 0.000001938 0.000002646 7 6 0.000006782 0.000003173 0.000007814 8 1 0.000003104 0.000001016 -0.000000450 9 1 -0.000000259 0.000000112 -0.000000357 10 1 0.000000091 -0.000000150 -0.000000862 11 6 0.000000713 0.000000049 -0.000000719 12 1 0.000000797 -0.000000080 -0.000001214 13 1 0.000000009 0.000000007 -0.000001110 14 6 0.000000572 0.000000191 -0.000001266 15 1 0.000000553 -0.000000583 -0.000000962 16 1 0.000000384 -0.000000050 -0.000002055 17 1 -0.000001387 0.000000191 -0.000000239 18 1 -0.000001306 0.000000138 0.000000119 19 8 0.000012040 -0.000017340 0.000000552 20 8 -0.000012590 -0.000018344 0.000000344 21 6 0.000000929 0.000025368 0.000001311 22 1 0.000000616 0.000004656 0.000002095 23 1 -0.000001029 -0.000003194 0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025368 RMS 0.000005196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016038 RMS 0.000001971 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 D66 1 0.54418 0.54414 -0.15999 0.15998 -0.14213 D74 D3 D33 D20 D46 1 0.14212 -0.12528 0.12527 0.11899 -0.11899 RFO step: Lambda0=1.564037788D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34827 0.00000 0.00000 0.00006 0.00006 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R15 4.42222 0.00000 0.00000 -0.00023 -0.00023 4.42199 R16 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R18 4.42184 0.00000 0.00000 0.00015 0.00015 4.42199 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68447 -0.00001 0.00000 -0.00007 -0.00007 2.68440 R25 2.68432 0.00002 0.00000 0.00007 0.00007 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A7 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A8 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A20 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A21 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A22 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A25 1.81539 0.00000 0.00000 0.00001 0.00001 1.81541 A26 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A28 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A29 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A30 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A31 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A32 1.81539 0.00000 0.00000 0.00002 0.00002 1.81541 A33 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A34 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77319 0.00000 0.00000 -0.00007 -0.00007 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A46 1.77306 0.00000 0.00000 0.00006 0.00006 1.77312 A47 1.84718 0.00001 0.00000 0.00003 0.00003 1.84721 A48 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84721 A49 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A51 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91224 0.00000 0.00000 -0.00004 -0.00004 1.91220 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D2 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D3 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D4 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D5 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D6 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D9 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.03994 0.00000 0.00000 0.00008 0.00008 -3.03987 D12 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D13 -1.00151 0.00000 0.00000 0.00006 0.00006 -1.00145 D14 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D15 3.11060 0.00000 0.00000 0.00006 0.00006 3.11066 D16 1.11263 0.00000 0.00000 0.00007 0.00007 1.11270 D17 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D18 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D19 -3.12507 0.00000 0.00000 0.00006 0.00006 -3.12502 D20 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D21 -2.72555 0.00000 0.00000 0.00013 0.00013 -2.72543 D22 1.55796 0.00000 0.00000 0.00013 0.00013 1.55809 D23 1.21333 0.00000 0.00000 0.00009 0.00009 1.21342 D24 -0.96162 0.00000 0.00000 0.00009 0.00009 -0.96153 D25 -2.96129 0.00000 0.00000 0.00010 0.00010 -2.96120 D26 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D27 0.83031 0.00000 0.00000 0.00008 0.00008 0.83039 D28 -1.16937 0.00000 0.00000 0.00008 0.00008 -1.16928 D29 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D30 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D31 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D32 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D33 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D34 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D35 -0.99657 0.00000 0.00000 0.00006 0.00006 -0.99651 D36 3.03978 0.00000 0.00000 0.00009 0.00009 3.03987 D37 1.00136 0.00000 0.00000 0.00009 0.00009 1.00145 D38 -3.11071 0.00000 0.00000 0.00006 0.00006 -3.11066 D39 0.92564 0.00000 0.00000 0.00008 0.00008 0.92572 D40 -1.11278 0.00000 0.00000 0.00008 0.00008 -1.11270 D41 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D42 -1.11982 0.00000 0.00000 0.00007 0.00007 -1.11975 D43 3.12494 0.00000 0.00000 0.00008 0.00008 3.12502 D44 2.72528 0.00000 0.00000 0.00015 0.00015 2.72543 D45 -1.55824 0.00000 0.00000 0.00015 0.00015 -1.55809 D46 0.55033 0.00000 0.00000 0.00014 0.00014 0.55048 D47 0.96144 0.00000 0.00000 0.00009 0.00009 0.96153 D48 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D49 -1.21351 0.00000 0.00000 0.00009 0.00009 -1.21342 D50 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D51 1.16919 0.00000 0.00000 0.00009 0.00009 1.16928 D52 -3.00542 0.00000 0.00000 0.00008 0.00008 -3.00534 D53 -0.64746 0.00000 0.00000 -0.00011 -0.00011 -0.64757 D54 1.28059 0.00000 0.00000 -0.00018 -0.00018 1.28041 D55 -2.44520 0.00000 0.00000 -0.00013 -0.00013 -2.44533 D56 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D57 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D58 -1.91787 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D59 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D60 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D61 2.59237 0.00000 0.00000 0.00002 0.00002 2.59239 D62 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D63 -2.59243 0.00000 0.00000 0.00003 0.00003 -2.59239 D64 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D65 2.16061 0.00000 0.00000 0.00004 0.00004 2.16065 D66 -2.47171 0.00000 0.00000 -0.00003 -0.00003 -2.47174 D67 0.18713 0.00000 0.00000 0.00003 0.00003 0.18717 D68 0.34128 0.00000 0.00000 0.00022 0.00022 0.34149 D69 0.64766 0.00000 0.00000 -0.00009 -0.00009 0.64757 D70 -1.28028 0.00000 0.00000 -0.00013 -0.00013 -1.28041 D71 2.44541 0.00000 0.00000 -0.00008 -0.00008 2.44533 D72 -2.16066 0.00000 0.00000 0.00000 0.00000 -2.16065 D73 -0.18719 0.00000 0.00000 0.00002 0.00002 -0.18717 D74 2.47178 0.00000 0.00000 -0.00004 -0.00004 2.47174 D75 -0.34168 0.00000 0.00000 0.00018 0.00018 -0.34149 D76 -0.61971 0.00000 0.00000 -0.00009 -0.00009 -0.61980 D77 -2.64948 0.00000 0.00000 -0.00008 -0.00008 -2.64956 D78 1.57380 0.00000 0.00000 -0.00009 -0.00009 1.57371 D79 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D80 2.16749 0.00000 0.00000 -0.00017 -0.00017 2.16732 D81 -2.09714 0.00000 0.00000 -0.00018 -0.00018 -2.09732 D82 -2.16714 0.00000 0.00000 -0.00018 -0.00018 -2.16732 D83 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D84 2.01874 0.00000 0.00000 -0.00019 -0.00019 2.01855 D85 2.09750 0.00000 0.00000 -0.00018 -0.00018 2.09732 D86 -2.01837 0.00000 0.00000 -0.00018 -0.00018 -2.01855 D87 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D88 0.61990 0.00000 0.00000 -0.00010 -0.00010 0.61980 D89 -1.57361 0.00000 0.00000 -0.00010 -0.00010 -1.57371 D90 2.64966 0.00000 0.00000 -0.00009 -0.00009 2.64956 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 1.78326 0.00000 0.00000 -0.00001 -0.00001 1.78325 D93 -2.37604 0.00000 0.00000 0.00001 0.00001 -2.37604 D94 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D95 -1.78325 0.00000 0.00000 0.00001 0.00001 -1.78325 D96 2.37601 0.00000 0.00000 0.00002 0.00002 2.37604 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.399796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,15) 2.3401 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R17 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3399 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5408 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.3171 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.668 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4801 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1927 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9487 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3143 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6704 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4812 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1888 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5416 -DE/DX = 0.0 ! ! A17 A(1,4,17) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,17) 120.1306 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.587 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.051 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2603 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2445 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4616 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.9526 -DE/DX = 0.0 ! ! A25 A(5,6,15) 104.0144 -DE/DX = 0.0 ! ! A26 A(3,7,5) 107.0498 -DE/DX = 0.0 ! ! A27 A(3,7,8) 88.5794 -DE/DX = 0.0 ! ! A28 A(3,7,20) 102.264 -DE/DX = 0.0 ! ! A29 A(5,7,8) 127.2498 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.9497 -DE/DX = 0.0 ! ! A31 A(8,7,20) 116.4625 -DE/DX = 0.0 ! ! A32 A(7,8,12) 104.014 -DE/DX = 0.0 ! ! A33 A(3,11,12) 110.1643 -DE/DX = 0.0 ! ! A34 A(3,11,13) 108.0588 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8254 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3234 -DE/DX = 0.0 ! ! A37 A(12,11,14) 110.963 -DE/DX = 0.0 ! ! A38 A(13,11,14) 109.1842 -DE/DX = 0.0 ! ! A39 A(8,12,11) 101.596 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8255 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.1648 -DE/DX = 0.0 ! ! A42 A(2,14,16) 108.0576 -DE/DX = 0.0 ! ! A43 A(11,14,15) 110.9629 -DE/DX = 0.0 ! ! A44 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3242 -DE/DX = 0.0 ! ! A46 A(6,15,14) 101.5891 -DE/DX = 0.0 ! ! A47 A(5,19,21) 105.8358 -DE/DX = 0.0 ! ! A48 A(7,20,21) 105.8392 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5588 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5636 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0254 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1572 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2884 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 99.6757 -DE/DX = 0.0 ! ! D5 D(18,1,2,10) -5.456 -DE/DX = 0.0 ! ! D6 D(18,1,2,14) -161.0104 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 165.7568 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -165.7551 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.1759 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.0927 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3823 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0444 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2242 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7492 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.153 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5784 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0535 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5471 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1626 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2644 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5188 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0967 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6697 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1888 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5733 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9997 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D30 D(7,3,4,17) -99.6783 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1558 -DE/DX = 0.0 ! ! D32 D(9,3,4,17) 5.4532 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2836 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 161.0138 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0995 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1665 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3735 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2307 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0352 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7578 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5729 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1612 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0458 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1469 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2807 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5317 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0863 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6587 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5289 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5829 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9894 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1981 -DE/DX = 0.0 ! ! D53 D(2,5,6,15) -37.0968 -DE/DX = 0.0 ! ! D54 D(7,5,6,15) 73.3723 -DE/DX = 0.0 ! ! D55 D(19,5,6,15) -140.0995 -DE/DX = 0.0 ! ! D56 D(2,5,7,3) 0.0039 -DE/DX = 0.0 ! ! D57 D(2,5,7,8) 101.5776 -DE/DX = 0.0 ! ! D58 D(2,5,7,20) -109.8858 -DE/DX = 0.0 ! ! D59 D(6,5,7,3) -101.5784 -DE/DX = 0.0 ! ! D60 D(6,5,7,8) -0.0047 -DE/DX = 0.0 ! ! D61 D(6,5,7,20) 148.5319 -DE/DX = 0.0 ! ! D62 D(19,5,7,3) 109.8912 -DE/DX = 0.0 ! ! D63 D(19,5,7,8) -148.5351 -DE/DX = 0.0 ! ! D64 D(19,5,7,20) 0.0015 -DE/DX = 0.0 ! ! D65 D(2,5,19,21) 123.7941 -DE/DX = 0.0 ! ! D66 D(6,5,19,21) -141.6187 -DE/DX = 0.0 ! ! D67 D(7,5,19,21) 10.7219 -DE/DX = 0.0 ! ! D68 D(5,6,15,14) 19.5537 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 37.1084 -DE/DX = 0.0 ! ! D70 D(5,7,8,12) -73.3544 -DE/DX = 0.0 ! ! D71 D(20,7,8,12) 140.1116 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) -123.7965 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -10.7251 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) 141.6228 -DE/DX = 0.0 ! ! D75 D(7,8,12,11) -19.5767 -DE/DX = 0.0 ! ! D76 D(3,11,12,8) -35.5066 -DE/DX = 0.0 ! ! D77 D(13,11,12,8) -151.8038 -DE/DX = 0.0 ! ! D78 D(14,11,12,8) 90.1719 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) 0.0096 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1878 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1572 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.168 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.0102 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6652 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.178 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6438 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.0111 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5176 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1612 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8141 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.1734 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1372 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2712 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.1729 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) 136.1355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831454 2.301003 3.012545 3.157505 0.000000 6 H 3.464762 2.518200 3.701224 3.975509 1.081406 7 C 3.157469 3.012504 2.301072 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464653 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134907 1.088927 3.814570 3.385363 2.702915 11 C 2.922570 2.559465 1.514630 2.518500 3.201997 12 H 3.844568 3.324352 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324472 3.844632 2.805592 16 H 3.005013 2.129082 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555152 3.853387 2.932000 3.067583 2.259497 21 C 3.694632 3.935848 3.935971 3.694699 2.244527 22 H 4.756866 4.848346 4.848440 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741852 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212252 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484896 2.702997 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218835 3.541360 12 H 3.432803 2.805397 2.339936 2.505067 4.211431 13 H 4.500270 3.894649 3.756907 2.585944 4.223429 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333754 3.433238 4.211575 2.505026 16 H 3.757068 4.280479 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079336 2.458064 4.268872 18 H 4.079471 3.898011 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069405 4.539832 21 C 3.161894 2.244523 3.161900 4.312081 4.311896 22 H 3.563317 2.863226 3.563319 5.127998 5.127856 23 H 4.046413 3.089261 4.046440 4.650842 4.650556 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098724 1.746800 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098725 1.746810 17 H 3.491893 4.289329 3.866864 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643462 5.404900 3.946714 4.025055 20 O 3.946747 4.024969 4.898659 4.375042 4.643726 21 C 4.822260 5.004519 5.825708 4.822276 5.004716 22 H 5.638664 5.652874 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719592 16 17 18 19 20 16 H 0.000000 17 H 4.541928 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830923 1.420558 1.420483 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290488 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 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 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990796 0.9274522 1\1\GINC-CX1-132-1-11\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\13-Mar-2 018\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-0.81354 2,0.705642,1.466782\C,-1.102757,1.36638,0.287019\C,-1.102898,-1.366406 ,0.286903\C,-0.813618,-0.705793,1.466717\C,0.755782,0.691692,-0.889945 \H,0.450608,1.346186,-1.694895\C,0.755785,-0.691707,-0.889961\H,0.4505 7,-1.346262,-1.694841\H,-0.964105,-2.445356,0.238261\H,-0.963871,2.445 322,0.238473\C,-2.08275,-0.778751,-0.707409\H,-1.882763,-1.171586,-1.7 13389\H,-3.087808,-1.139834,-0.449202\C,-2.082764,0.77891,-0.707249\H, -1.882963,1.171954,-1.713183\H,-3.08778,1.13992,-0.448772\H,-0.370342, -1.245482,2.299772\H,-0.370185,1.245204,2.299875\O,1.797141,1.144066,- 0.083113\O,1.797149,-1.144029,-0.083093\C,2.587436,-0.000023,0.207541\ H,3.494616,-0.000053,-0.422542\H,2.855669,0.000028,1.267705\\Version=E S64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=4.023e-09\RMSF=5.196e-0 6\Dipole=-0.0502449,-0.0000872,-0.4264789\Polar=0.,0.,0.,0.,0.,0.\Quad rupole=0.330002,-1.7111701,1.3811681,-0.000217,2.0998083,0.0001201\PG= C01 [X(C9H12O2)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 45 minutes 56.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 19:04:23 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.813542,0.705642,1.466782 C,0,-1.102757,1.36638,0.287019 C,0,-1.102898,-1.366406,0.286903 C,0,-0.813618,-0.705793,1.466717 C,0,0.755782,0.691692,-0.889945 H,0,0.450608,1.346186,-1.694895 C,0,0.755785,-0.691707,-0.889961 H,0,0.45057,-1.346262,-1.694841 H,0,-0.964105,-2.445356,0.238261 H,0,-0.963871,2.445322,0.238473 C,0,-2.08275,-0.778751,-0.707409 H,0,-1.882763,-1.171586,-1.713389 H,0,-3.087808,-1.139834,-0.449202 C,0,-2.082764,0.77891,-0.707249 H,0,-1.882963,1.171954,-1.713183 H,0,-3.08778,1.13992,-0.448772 H,0,-0.370342,-1.245482,2.299772 H,0,-0.370185,1.245204,2.299875 O,0,1.797141,1.144066,-0.083113 O,0,1.797149,-1.144029,-0.083093 C,0,2.587436,-0.000023,0.207541 H,0,3.494616,-0.000053,-0.422542 H,0,2.855669,0.000028,1.267705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.3401 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3399 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5408 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.1312 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.3171 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.668 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 99.4801 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 94.1927 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9487 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.3143 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6704 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 99.4812 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 94.1888 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9485 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5416 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 119.7622 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 120.1306 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 88.587 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.051 calculate D2E/DX2 analytically ! ! A21 A(2,5,19) 102.2603 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 127.2445 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 116.4616 calculate D2E/DX2 analytically ! ! A24 A(7,5,19) 108.9526 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 104.0144 calculate D2E/DX2 analytically ! ! A26 A(3,7,5) 107.0498 calculate D2E/DX2 analytically ! ! A27 A(3,7,8) 88.5794 calculate D2E/DX2 analytically ! ! A28 A(3,7,20) 102.264 calculate D2E/DX2 analytically ! ! A29 A(5,7,8) 127.2498 calculate D2E/DX2 analytically ! ! A30 A(5,7,20) 108.9497 calculate D2E/DX2 analytically ! ! A31 A(8,7,20) 116.4625 calculate D2E/DX2 analytically ! ! A32 A(7,8,12) 104.014 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 110.1643 calculate D2E/DX2 analytically ! ! A34 A(3,11,13) 108.0588 calculate D2E/DX2 analytically ! ! A35 A(3,11,14) 112.8254 calculate D2E/DX2 analytically ! ! A36 A(12,11,13) 105.3234 calculate D2E/DX2 analytically ! ! A37 A(12,11,14) 110.963 calculate D2E/DX2 analytically ! ! A38 A(13,11,14) 109.1842 calculate D2E/DX2 analytically ! ! A39 A(8,12,11) 101.596 calculate D2E/DX2 analytically ! ! A40 A(2,14,11) 112.8255 calculate D2E/DX2 analytically ! ! A41 A(2,14,15) 110.1648 calculate D2E/DX2 analytically ! ! A42 A(2,14,16) 108.0576 calculate D2E/DX2 analytically ! ! A43 A(11,14,15) 110.9629 calculate D2E/DX2 analytically ! ! A44 A(11,14,16) 109.1841 calculate D2E/DX2 analytically ! ! A45 A(15,14,16) 105.3242 calculate D2E/DX2 analytically ! ! A46 A(6,15,14) 101.5891 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 105.8358 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 105.8392 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.891 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5588 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5636 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.0254 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1572 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2884 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,5) 99.6757 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,10) -5.456 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,14) -161.0104 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 165.7568 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -165.7551 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -174.1759 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.0927 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,19) -57.3823 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -53.0444 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 178.2242 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,19) 63.7492 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 64.153 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.5784 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,19) -179.0535 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5471 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.1626 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.2644 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.5188 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.0967 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -169.6697 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1888 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5733 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9997 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0244 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,17) -99.6783 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1558 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,17) 5.4532 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2836 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,17) 161.0138 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.0995 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 174.1665 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,20) 57.3735 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -178.2307 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 53.0352 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,20) -63.7578 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 64.5729 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -64.1612 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,20) 179.0458 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1469 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2807 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5317 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 55.0863 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 169.6587 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -69.5289 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5829 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9894 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1981 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,15) -37.0968 calculate D2E/DX2 analytically ! ! D54 D(7,5,6,15) 73.3723 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,15) -140.0995 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,3) 0.0039 calculate D2E/DX2 analytically ! ! D57 D(2,5,7,8) 101.5776 calculate D2E/DX2 analytically ! ! D58 D(2,5,7,20) -109.8858 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,3) -101.5784 calculate D2E/DX2 analytically ! ! D60 D(6,5,7,8) -0.0047 calculate D2E/DX2 analytically ! ! D61 D(6,5,7,20) 148.5319 calculate D2E/DX2 analytically ! ! D62 D(19,5,7,3) 109.8912 calculate D2E/DX2 analytically ! ! D63 D(19,5,7,8) -148.5351 calculate D2E/DX2 analytically ! ! D64 D(19,5,7,20) 0.0015 calculate D2E/DX2 analytically ! ! D65 D(2,5,19,21) 123.7941 calculate D2E/DX2 analytically ! ! D66 D(6,5,19,21) -141.6187 calculate D2E/DX2 analytically ! ! D67 D(7,5,19,21) 10.7219 calculate D2E/DX2 analytically ! ! D68 D(5,6,15,14) 19.5537 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 37.1084 calculate D2E/DX2 analytically ! ! D70 D(5,7,8,12) -73.3544 calculate D2E/DX2 analytically ! ! D71 D(20,7,8,12) 140.1116 calculate D2E/DX2 analytically ! ! D72 D(3,7,20,21) -123.7965 calculate D2E/DX2 analytically ! ! D73 D(5,7,20,21) -10.7251 calculate D2E/DX2 analytically ! ! D74 D(8,7,20,21) 141.6228 calculate D2E/DX2 analytically ! ! D75 D(7,8,12,11) -19.5767 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,8) -35.5066 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,8) -151.8038 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,8) 90.1719 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.0096 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.1878 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.1572 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.168 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.0102 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.6652 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 120.178 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.6438 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.0111 calculate D2E/DX2 analytically ! ! D88 D(2,14,15,6) 35.5176 calculate D2E/DX2 analytically ! ! D89 D(11,14,15,6) -90.1612 calculate D2E/DX2 analytically ! ! D90 D(16,14,15,6) 151.8141 calculate D2E/DX2 analytically ! ! D91 D(5,19,21,20) -17.2698 calculate D2E/DX2 analytically ! ! D92 D(5,19,21,22) 102.1734 calculate D2E/DX2 analytically ! ! D93 D(5,19,21,23) -136.1372 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 17.2712 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) -102.1729 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) 136.1355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382773 0.000000 3 C 2.401921 2.732786 0.000000 4 C 1.411435 2.401914 1.382770 0.000000 5 C 2.831454 2.301003 3.012545 3.157505 0.000000 6 H 3.464762 2.518200 3.701224 3.975509 1.081406 7 C 3.157469 3.012504 2.301072 2.831458 1.383399 8 H 3.975443 3.701219 2.518130 3.464653 2.212299 9 H 3.385369 3.814569 1.088927 2.134907 3.751257 10 H 2.134907 1.088927 3.814570 3.385363 2.702915 11 C 2.922570 2.559465 1.514630 2.518500 3.201997 12 H 3.844568 3.324352 2.155763 3.387198 3.333434 13 H 3.499866 3.280786 2.129097 3.005175 4.280412 14 C 2.518472 1.514630 2.559464 2.922534 2.845756 15 H 3.387224 2.155767 3.324472 3.844632 2.805592 16 H 3.005013 2.129082 3.280647 3.499652 3.894677 17 H 2.167299 3.377785 2.145438 1.087078 3.898088 18 H 1.087077 2.145445 3.377785 2.167297 3.427700 19 O 3.067581 2.931865 3.853519 3.555280 1.392856 20 O 3.555152 3.853387 2.932000 3.067583 2.259497 21 C 3.694632 3.935848 3.935971 3.694699 2.244527 22 H 4.756866 4.848346 4.848440 4.756916 2.863248 23 H 3.741742 4.300907 4.301089 3.741852 3.089236 6 7 8 9 10 6 H 0.000000 7 C 2.212252 0.000000 8 H 2.692448 1.081402 0.000000 9 H 4.484896 2.702997 2.635564 0.000000 10 H 2.635671 3.751204 4.484914 4.890678 0.000000 11 C 3.450853 2.845731 2.777553 2.218835 3.541360 12 H 3.432803 2.805397 2.339936 2.505067 4.211431 13 H 4.500270 3.894649 3.756907 2.585944 4.223429 14 C 2.777629 3.202102 3.451011 3.541367 2.218838 15 H 2.340138 3.333754 3.433238 4.211575 2.505026 16 H 3.757068 4.280479 4.500412 4.223294 2.585995 17 H 4.831984 3.427714 4.079336 2.458064 4.268872 18 H 4.079471 3.898011 4.831883 4.268867 2.458073 19 O 2.109940 2.259533 3.257707 4.540012 3.069181 20 O 3.257645 1.392864 2.109954 3.069405 4.539832 21 C 3.161894 2.244523 3.161900 4.312081 4.311896 22 H 3.563317 2.863226 3.563319 5.127998 5.127856 23 H 4.046413 3.089261 4.046440 4.650842 4.650556 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098724 1.746800 0.000000 14 C 1.557661 2.203804 2.181348 0.000000 15 H 2.203803 2.343540 2.897182 1.098320 0.000000 16 H 2.181347 2.897306 2.279754 1.098725 1.746810 17 H 3.491893 4.289329 3.866864 4.009081 4.922990 18 H 4.009118 4.922911 4.542170 3.491869 4.289347 19 O 4.374989 4.643462 5.404900 3.946714 4.025055 20 O 3.946747 4.024969 4.898659 4.375042 4.643726 21 C 4.822260 5.004519 5.825708 4.822276 5.004716 22 H 5.638664 5.652874 6.680428 5.638706 5.653115 23 H 5.375459 5.719470 6.290626 5.375428 5.719592 16 17 18 19 20 16 H 0.000000 17 H 4.541928 0.000000 18 H 3.866713 2.490686 0.000000 19 O 4.898589 4.010743 3.222757 0.000000 20 O 5.404875 3.222787 4.010525 2.288095 0.000000 21 C 5.825658 3.831064 3.830923 1.420558 1.420483 22 H 6.680431 4.888761 4.888651 2.075004 2.074922 23 H 6.290488 3.608823 3.608597 2.062526 2.062519 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806983 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 -0.813542 0.705642 1.466782 2 6 0 -1.102757 1.366380 0.287019 3 6 0 -1.102898 -1.366406 0.286903 4 6 0 -0.813618 -0.705793 1.466717 5 6 0 0.755782 0.691692 -0.889945 6 1 0 0.450608 1.346186 -1.694895 7 6 0 0.755785 -0.691707 -0.889961 8 1 0 0.450570 -1.346262 -1.694841 9 1 0 -0.964105 -2.445356 0.238261 10 1 0 -0.963871 2.445322 0.238473 11 6 0 -2.082750 -0.778751 -0.707409 12 1 0 -1.882763 -1.171586 -1.713389 13 1 0 -3.087808 -1.139834 -0.449202 14 6 0 -2.082764 0.778910 -0.707249 15 1 0 -1.882963 1.171954 -1.713183 16 1 0 -3.087780 1.139920 -0.448772 17 1 0 -0.370342 -1.245482 2.299772 18 1 0 -0.370185 1.245204 2.299875 19 8 0 1.797141 1.144066 -0.083113 20 8 0 1.797149 -1.144029 -0.083093 21 6 0 2.587436 -0.000023 0.207541 22 1 0 3.494616 -0.000053 -0.422542 23 1 0 2.855669 0.000028 1.267705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990796 0.9274522 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537371710401 1.333470217402 2.771816230555 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 -1.537371710401 1.333470217402 2.771816230555 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 -1.537371710401 1.333470217402 2.771816230555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537371710401 1.333470217402 2.771816230555 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083908762484 2.582084123017 0.542387258844 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083908762484 2.582084123017 0.542387258844 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083908762484 2.582084123017 0.542387258844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083908762484 2.582084123017 0.542387258844 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084175592058 -2.582132996747 0.542168050612 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 -2.084175592058 -2.582132996747 0.542168050612 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 -2.084175592058 -2.582132996747 0.542168050612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084175592058 -2.582132996747 0.542168050612 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537515524915 -1.333755386957 2.771693398357 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 -1.537515524915 -1.333755386957 2.771693398357 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 -1.537515524915 -1.333755386957 2.771693398357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537515524915 -1.333755386957 2.771693398357 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.428220861433 1.307108320670 -1.681752369422 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 1.428220861433 1.307108320670 -1.681752369422 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 1.428220861433 1.307108320670 -1.681752369422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.428220861433 1.307108320670 -1.681752369422 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.851525669131 2.543922778520 -3.202887420088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.851525669131 2.543922778520 -3.202887420088 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.428226339163 -1.307136921838 -1.681782605040 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 C7 Shell 24 SP 3 bf 79 - 82 1.428226339163 -1.307136921838 -1.681782605040 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 C7 Shell 25 SP 1 bf 83 - 86 1.428226339163 -1.307136921838 -1.681782605040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.428226339163 -1.307136921838 -1.681782605040 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.851453486931 -2.544066568511 -3.202785374877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.851453486931 -2.544066568511 -3.202785374877 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821894982212 -4.621053027032 0.450247992057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821894982212 -4.621053027032 0.450247992057 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.821452109478 4.620988997065 0.450648613997 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 -1.821452109478 4.620988997065 0.450648613997 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935827441493 -1.471625850525 -1.336809320029 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 C11 Shell 34 SP 3 bf 100 - 103 -3.935827441493 -1.471625850525 -1.336809320029 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 C11 Shell 35 SP 1 bf 104 - 107 -3.935827441493 -1.471625850525 -1.336809320029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935827441493 -1.471625850525 -1.336809320029 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.557906835720 -2.213976443613 -3.237836015190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.557906835720 -2.213976443613 -3.237836015190 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.835111859129 -2.153973692676 -0.848868804435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.835111859129 -2.153973692676 -0.848868804435 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -3.935853682095 1.471926847354 -1.336506963848 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 C14 Shell 42 SP 3 bf 119 - 122 -3.935853682095 1.471926847354 -1.336506963848 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 C14 Shell 43 SP 1 bf 123 - 126 -3.935853682095 1.471926847354 -1.336506963848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -3.935853682095 1.471926847354 -1.336506963848 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -3.558284456625 2.214672337877 -3.237446731606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -3.558284456625 2.214672337877 -3.237446731606 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.835058631303 2.154137017671 -0.848056222198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.835058631303 2.154137017671 -0.848056222198 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.699845358321 -2.353619855233 4.345939201988 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 -0.699845358321 -2.353619855233 4.345939201988 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.699548326633 2.353094567758 4.346133843779 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 -0.699548326633 2.353094567758 4.346133843779 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396104240053 2.161971146195 -0.157060854173 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 3.396104240053 2.161971146195 -0.157060854173 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 3.396104240053 2.161971146195 -0.157060854173 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396104240053 2.161971146195 -0.157060854173 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396119041213 -2.161901769831 -0.157023059651 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 3.396119041213 -2.161901769831 -0.157023059651 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 3.396119041213 -2.161901769831 -0.157023059651 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396119041213 -2.161901769831 -0.157023059651 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889545195911 -0.000043844821 0.392195605254 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 4.889545195911 -0.000043844821 0.392195605254 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 4.889545195911 -0.000043844821 0.392195605254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889545195911 -0.000043844821 0.392195605254 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603866949139 -0.000100662149 -0.798488705733 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 6.603866949139 -0.000100662149 -0.798488705733 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396432105721 0.000052494091 2.395615221199 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 5.396432105721 0.000052494091 2.395615221199 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 649.1487952111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18123 2.18373 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01188 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00082 -0.00051 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0.363412 0.566941 0.000007 -0.000045 -0.002067 0.007913 9 H -0.008924 0.000007 0.610158 -0.000003 -0.053192 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610154 0.005215 -0.000165 11 C -0.016328 -0.002067 -0.053192 0.005215 5.075079 0.356909 12 H -0.005290 0.007913 -0.001211 -0.000165 0.356909 0.625254 13 H 0.002106 -0.000275 -0.000543 -0.000109 0.368641 -0.043451 14 C -0.008677 0.000178 0.005215 -0.053190 0.329149 -0.028744 15 H 0.000464 -0.000510 -0.000165 -0.001212 -0.028745 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035155 0.004712 17 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 18 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 19 O -0.040896 0.002095 -0.000014 0.000695 0.000172 -0.000004 20 O 0.232651 -0.034864 0.000694 -0.000014 0.000367 0.000142 21 C -0.062515 0.005511 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005052 0.000721 0.000000 0.000000 0.000003 0.000001 23 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024796 0.003490 -0.005808 -0.050071 0.366954 2 C 0.002206 0.371235 -0.037706 -0.034291 0.005863 -0.049076 3 C -0.034289 -0.035092 0.001630 0.002204 -0.049076 0.005863 4 C -0.005804 -0.030116 0.000899 0.001828 0.366954 -0.050070 5 C 0.000388 -0.016334 -0.005287 0.002106 0.000247 0.000046 6 H 0.000014 -0.002064 0.007910 -0.000275 0.000012 -0.000105 7 C 0.002106 -0.008677 0.000464 0.000388 0.000046 0.000247 8 H -0.000275 0.000178 -0.000510 0.000014 -0.000105 0.000012 9 H -0.000543 0.005215 -0.000165 -0.000109 -0.007911 -0.000146 10 H -0.000109 -0.053190 -0.001212 -0.000542 -0.000146 -0.007911 11 C 0.368641 0.329149 -0.028745 -0.035155 0.005622 -0.000116 12 H -0.043451 -0.028744 -0.011487 0.004712 -0.000185 0.000016 13 H 0.601475 -0.035154 0.004711 -0.010679 -0.000064 -0.000002 14 C -0.035154 5.075079 0.356913 0.368641 -0.000116 0.005622 15 H 0.004711 0.356913 0.625240 -0.043448 0.000016 -0.000185 16 H -0.010679 0.368641 -0.043448 0.601475 -0.000002 -0.000064 17 H -0.000064 -0.000116 0.000016 -0.000002 0.612035 -0.007056 18 H -0.000002 0.005622 -0.000185 -0.000064 -0.007056 0.612033 19 O -0.000001 0.000367 0.000142 -0.000024 -0.000013 0.000455 20 O -0.000024 0.000172 -0.000004 -0.000001 0.000455 -0.000013 21 C 0.000000 0.000003 -0.000011 0.000000 0.000109 0.000109 22 H 0.000000 0.000003 0.000001 0.000000 0.000002 0.000002 23 H 0.000000 -0.000003 -0.000001 0.000000 0.000088 0.000088 19 20 21 22 23 1 C 0.001624 0.002496 0.002094 0.000173 -0.000027 2 C -0.020450 -0.000064 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020444 0.001062 -0.000104 0.000223 4 C 0.002494 0.001624 0.002093 0.000173 -0.000027 5 C 0.232649 -0.040899 -0.062512 0.005054 0.005085 6 H -0.034867 0.002095 0.005511 0.000721 -0.000316 7 C -0.040896 0.232651 -0.062515 0.005052 0.005087 8 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 9 H -0.000014 0.000694 -0.000074 0.000000 0.000003 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000172 0.000367 0.000003 0.000003 -0.000003 12 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 0.000003 -0.000003 15 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H -0.000013 0.000455 0.000109 0.000002 0.000088 18 H 0.000455 -0.000013 0.000109 0.000002 0.000088 19 O 8.198895 -0.046016 0.265656 -0.050466 -0.034081 20 O -0.046016 8.198847 0.265683 -0.050476 -0.034082 21 C 0.265656 0.265683 4.653400 0.344924 0.370048 22 H -0.050466 -0.050476 0.344924 0.685954 -0.067647 23 H -0.034081 -0.034082 0.370048 -0.067647 0.603077 Mulliken charges: 1 1 C -0.101597 2 C -0.147906 3 C -0.147908 4 C -0.101589 5 C 0.078408 6 H 0.160064 7 C 0.078411 8 H 0.160074 9 H 0.124722 10 H 0.124725 11 C -0.278296 12 H 0.127343 13 H 0.149025 14 C -0.278292 15 H 0.127347 16 H 0.149027 17 H 0.123298 18 H 0.123298 19 O -0.478348 20 O -0.478326 21 C 0.207926 22 H 0.126014 23 H 0.152577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021701 2 C -0.023181 3 C -0.023185 4 C 0.021709 5 C 0.238472 7 C 0.238485 11 C -0.001927 14 C -0.001918 19 O -0.478348 20 O -0.478326 21 C 0.486517 APT charges: 1 1 C -0.068072 2 C 0.096371 3 C 0.096346 4 C -0.068026 5 C 0.311534 6 H 0.010275 7 C 0.311547 8 H 0.010284 9 H -0.023349 10 H -0.023344 11 C 0.094288 12 H -0.045915 13 H -0.051915 14 C 0.094288 15 H -0.045911 16 H -0.051920 17 H 0.007985 18 H 0.007987 19 O -0.647098 20 O -0.647154 21 C 0.812938 22 H -0.128396 23 H -0.052743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060085 2 C 0.073027 3 C 0.072997 4 C -0.060041 5 C 0.321809 7 C 0.321831 11 C -0.003542 14 C -0.003543 19 O -0.647098 20 O -0.647154 21 C 0.631799 Electronic spatial extent (au): = 1485.1414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0003 XZ= 2.8243 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7682 YYY= -0.0009 ZZZ= -0.9046 XYY= -4.0791 XXY= -0.0008 XXZ= 0.4503 XZZ= 11.0207 YZZ= -0.0002 YYZ= -2.8064 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8196 XXXY= -0.0021 XXXZ= 18.8562 YYYX= 0.0002 YYYZ= 0.0005 ZZZX= 10.3965 ZZZY= -0.0015 XXYY= -281.2160 XXZZ= -255.2220 YYZZ= -134.5002 XXYZ= 0.0016 YYXZ= 1.1867 ZZXY= 0.0002 N-N= 6.491487952111D+02 E-N=-2.463405373174D+03 KE= 4.958692935282D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026242 2 O -19.168143 29.026377 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891276 9 O -10.184982 15.885140 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393776 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696594 20 O -0.606735 1.505295 21 O -0.585295 1.405903 22 O -0.528809 1.344196 23 O -0.500669 1.235642 24 O -0.494693 0.988542 25 O -0.470843 1.372459 26 O -0.453094 1.129704 27 O -0.451443 1.558042 28 O -0.439883 1.455853 29 O -0.408474 1.373781 30 O -0.397518 1.222882 31 O -0.388483 1.335180 32 O -0.379531 1.738081 33 O -0.362682 1.577247 34 O -0.351210 2.030420 35 O -0.345827 1.372141 36 O -0.328502 2.080128 37 O -0.322521 1.474661 38 O -0.317248 1.376123 39 O -0.274648 1.485708 40 O -0.196482 1.364465 41 O -0.190517 1.731265 42 V -0.004621 1.485928 43 V 0.015432 1.609496 44 V 0.081002 0.915248 45 V 0.109310 1.687705 46 V 0.112677 1.183760 47 V 0.119649 0.934078 48 V 0.130579 1.027794 49 V 0.133834 1.168556 50 V 0.145664 1.769692 51 V 0.154505 1.476270 52 V 0.169648 1.340519 53 V 0.171652 1.165939 54 V 0.175191 1.480699 55 V 0.180017 1.673964 56 V 0.197234 1.280018 57 V 0.202998 1.210211 58 V 0.212508 2.247472 59 V 0.242898 1.377324 60 V 0.243185 1.426386 61 V 0.247893 1.298381 62 V 0.305767 1.659868 63 V 0.317430 1.461582 64 V 0.328670 1.784384 65 V 0.375845 2.420561 66 V 0.435525 1.974869 67 V 0.470780 1.836072 68 V 0.482678 1.849496 69 V 0.487316 1.723744 70 V 0.505737 1.943596 71 V 0.530408 2.089108 72 V 0.534098 2.108758 73 V 0.546822 2.682765 74 V 0.570171 2.010608 75 V 0.573647 2.105124 76 V 0.582502 1.892918 77 V 0.582921 2.333192 78 V 0.605967 2.037514 79 V 0.626448 1.941506 80 V 0.646684 2.544747 81 V 0.651715 2.585756 82 V 0.680285 2.396490 83 V 0.691768 2.207457 84 V 0.725478 2.419980 85 V 0.738149 2.502925 86 V 0.747110 2.102204 87 V 0.763058 2.595415 88 V 0.804860 2.689969 89 V 0.813032 2.493394 90 V 0.824739 2.636219 91 V 0.835675 2.550322 92 V 0.847816 2.543840 93 V 0.849114 2.717490 94 V 0.859115 2.467522 95 V 0.866605 2.758928 96 V 0.882299 2.477137 97 V 0.888055 2.763390 98 V 0.891082 2.716570 99 V 0.897252 2.421047 100 V 0.904016 2.640423 101 V 0.919501 2.645894 102 V 0.950551 2.581703 103 V 0.962275 2.723190 104 V 0.973370 2.502679 105 V 0.985601 2.701700 106 V 1.011357 2.626921 107 V 1.053444 2.444068 108 V 1.076119 2.863424 109 V 1.120436 2.670354 110 V 1.129675 2.448766 111 V 1.140318 2.491321 112 V 1.148110 2.912286 113 V 1.199617 2.731666 114 V 1.202987 2.409988 115 V 1.251518 2.443002 116 V 1.289981 2.614789 117 V 1.314328 3.088163 118 V 1.329334 2.513792 119 V 1.399914 2.550907 120 V 1.415033 2.593787 121 V 1.441400 2.613817 122 V 1.462979 2.614759 123 V 1.486729 2.665684 124 V 1.533139 2.751284 125 V 1.563869 2.815565 126 V 1.584141 2.784667 127 V 1.629004 2.826454 128 V 1.644026 2.794675 129 V 1.679852 2.875085 130 V 1.732422 2.883880 131 V 1.746840 2.873344 132 V 1.759801 3.108725 133 V 1.792162 3.008146 134 V 1.857996 3.081151 135 V 1.870895 3.167635 136 V 1.893814 3.375208 137 V 1.898637 3.266031 138 V 1.944176 3.272834 139 V 1.961284 3.454014 140 V 1.963133 3.439943 141 V 1.988869 3.731209 142 V 2.013158 3.677570 143 V 2.015462 3.676422 144 V 2.023244 3.500492 145 V 2.059259 3.569053 146 V 2.077820 3.498394 147 V 2.098820 3.469770 148 V 2.113567 3.535476 149 V 2.181231 3.674429 150 V 2.183728 3.631561 151 V 2.237845 3.551370 152 V 2.261895 3.625860 153 V 2.278224 3.580934 154 V 2.279630 3.533980 155 V 2.316287 3.724509 156 V 2.318616 3.591503 157 V 2.372401 3.754128 158 V 2.414595 3.847205 159 V 2.448603 3.809396 160 V 2.459895 3.794913 161 V 2.464063 3.874418 162 V 2.482331 3.840158 163 V 2.510893 4.035292 164 V 2.550408 3.953399 165 V 2.590782 4.382846 166 V 2.633657 4.414820 167 V 2.648752 4.252938 168 V 2.674128 4.230545 169 V 2.691906 4.389538 170 V 2.701509 4.314823 171 V 2.754758 4.306822 172 V 2.767592 4.287612 173 V 2.803465 4.638544 174 V 2.888684 4.501863 175 V 2.896747 4.660078 176 V 2.943395 4.756897 177 V 3.132761 4.935434 178 V 3.137586 4.878518 179 V 4.011882 10.923901 180 V 4.124322 10.774069 181 V 4.127735 10.127353 182 V 4.223123 10.317894 183 V 4.288360 10.231839 184 V 4.360767 10.435646 185 V 4.379917 10.329828 186 V 4.448625 10.394569 187 V 4.509001 10.502692 188 V 4.603262 10.567490 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958692935282D+02 Exact polarizability: 113.354 0.001 96.187 -1.769 0.000 95.221 Approx polarizability: 162.472 0.002 176.000 -16.888 0.002 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9295 -6.4076 -4.7112 -4.5754 -0.0008 0.0007 Low frequencies --- 0.0009 65.8837 111.1162 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838971 6.7622842 5.4541695 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9295 65.8733 111.1155 Red. masses -- 7.0576 3.4205 2.2871 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 7 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 8 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 11 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 12 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 13 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 14 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 15 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 16 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 17 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 18 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8489 162.6232 167.6433 Red. masses -- 4.4017 2.6032 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 6 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 8 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 9 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 11 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 12 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 13 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 14 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 15 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 16 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 17 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 18 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5587 264.5665 391.1464 Red. masses -- 4.1728 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 8 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 10 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 11 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 12 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 13 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 14 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 15 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 16 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 17 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 18 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5288 549.2870 582.5730 Red. masses -- 3.2828 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 6 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 7 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 8 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 10 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 11 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 12 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 13 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 16 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3789 700.9928 744.6221 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8455 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 6 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 8 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 9 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 10 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 11 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 13 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 14 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 15 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 16 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 17 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 18 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1956 817.5860 818.3769 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4364 0.9464 26.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 6 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 7 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 8 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 10 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 12 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 13 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 15 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 16 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 18 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5989 849.3881 866.8328 Red. masses -- 1.9909 1.6201 3.8477 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6363 1.7940 11.9644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 8 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 13 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 16 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8621 961.4580 961.7351 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1785 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 5 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.04 0.01 -0.01 7 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 8 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 10 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 11 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 12 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 13 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 14 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 15 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 16 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 17 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 18 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1245 1008.1353 1016.8907 Red. masses -- 3.5432 1.7772 5.8220 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0230 6.3566 2.3041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 6 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 7 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 8 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 9 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 10 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 11 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 13 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 14 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 16 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 17 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 18 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9480 1051.8553 1072.3440 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6110 5.3946 82.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 6 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 7 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 8 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 9 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 10 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 11 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 12 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 13 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 16 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 18 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2100 1111.3747 1163.9661 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4133 4.7898 9.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 6 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 7 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 8 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 9 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 10 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 12 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 13 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 14 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 15 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 16 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 17 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 18 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6602 1191.3285 1198.8536 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2696 0.0072 235.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 6 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 7 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 8 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 9 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 10 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 11 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 13 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 14 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 16 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 17 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 18 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5763 1233.9260 1290.5959 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8125 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 7 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 8 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 9 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 13 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 14 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 17 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 18 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0122 1324.0200 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5261 9.8579 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 7 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 8 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 11 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 12 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 13 1 -0.02 0.06 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 16 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 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 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1419 1459.6422 1461.2564 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4397 58.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 6 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 7 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 8 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 10 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 13 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 16 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 18 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5669 1518.1595 1539.0054 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7015 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 8 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 9 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 11 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 12 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 13 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 16 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9753 1573.4699 1613.1463 Red. masses -- 2.6952 1.2343 3.8025 Frc consts -- 3.9091 1.8005 5.8300 IR Inten -- 18.6363 1.2010 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 6 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 8 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 11 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 13 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 14 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 15 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 16 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 17 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 18 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7220 3016.5004 3032.3281 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7003 36.2145 76.5000 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 12 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.16 0.42 13 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 14 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 15 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.41 16 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4185 3058.2842 3111.4666 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7270 54.7744 40.9687 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.11 0.20 0.53 -0.10 0.19 0.49 0.00 0.00 0.00 13 1 -0.36 -0.13 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 16 1 0.35 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3519 3163.3292 3182.8052 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0077 2.4059 29.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.62 0.03 -0.09 0.66 0.03 0.04 -0.31 -0.02 10 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 -0.04 -0.31 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.13 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 18 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 -0.26 -0.31 -0.49 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 -- 3198.6378 3240.2271 3259.6095 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3587 8.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 9 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 -0.52 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 -0.01 0.00 0.01 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 -- 923.885871806.403771945.91288 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.70 233.98 241.20 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.19 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133066D-72 -72.875933 -167.803037 Total V=0 0.126410D+17 16.101782 37.075722 Vib (Bot) 0.279810D-86 -86.553137 -199.295963 Vib (Bot) 1 0.313260D+01 0.495905 1.141864 Vib (Bot) 2 0.184279D+01 0.265477 0.611283 Vib (Bot) 3 0.154548D+01 0.189064 0.435337 Vib (Bot) 4 0.124214D+01 0.094172 0.216838 Vib (Bot) 5 0.120303D+01 0.080276 0.184843 Vib (Bot) 6 0.845967D+00 -0.072647 -0.167275 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311305 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191176 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343644 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265814D+03 2.424578 5.582796 Vib (V=0) 1 0.367225D+01 0.564933 1.300805 Vib (V=0) 2 0.240942D+01 0.381913 0.879387 Vib (V=0) 3 0.212435D+01 0.327226 0.753467 Vib (V=0) 4 0.183900D+01 0.264582 0.609222 Vib (V=0) 5 0.180280D+01 0.255947 0.589340 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645097D+06 5.809625 13.377155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 -0.000000235 -0.000001363 2 6 -0.000001431 0.000000493 0.000000353 3 6 0.000000602 0.000000412 -0.000000291 4 6 -0.000003313 -0.000000541 0.000000110 5 6 -0.000004591 0.000002684 -0.000005830 6 1 -0.000001263 0.000001945 0.000002651 7 6 0.000006812 0.000003205 0.000007814 8 1 0.000003107 0.000001027 -0.000000432 9 1 -0.000000261 0.000000118 -0.000000356 10 1 0.000000092 -0.000000134 -0.000000862 11 6 0.000000705 0.000000045 -0.000000721 12 1 0.000000798 -0.000000077 -0.000001213 13 1 0.000000013 0.000000011 -0.000001110 14 6 0.000000544 0.000000177 -0.000001280 15 1 0.000000558 -0.000000579 -0.000000965 16 1 0.000000386 -0.000000048 -0.000002052 17 1 -0.000001387 0.000000193 -0.000000239 18 1 -0.000001304 0.000000147 0.000000122 19 8 0.000012033 -0.000017343 0.000000546 20 8 -0.000012624 -0.000018320 0.000000319 21 6 0.000000945 0.000025353 0.000001308 22 1 0.000000609 0.000004660 0.000002103 23 1 -0.000001030 -0.000003191 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025353 RMS 0.000005196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016031 RMS 0.000001971 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 D66 1 0.54418 0.54414 -0.15999 0.15998 -0.14213 D74 D3 D33 D20 D46 1 0.14212 -0.12528 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 79.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34827 0.00000 0.00000 0.00006 0.00006 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R15 4.42222 0.00000 0.00000 -0.00023 -0.00023 4.42199 R16 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R18 4.42184 0.00000 0.00000 0.00015 0.00015 4.42199 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68447 -0.00001 0.00000 -0.00007 -0.00007 2.68440 R25 2.68432 0.00002 0.00000 0.00007 0.00007 2.68440 R26 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R27 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A7 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A8 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A9 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A13 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A14 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A19 1.54613 0.00000 0.00000 -0.00008 -0.00008 1.54605 A20 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A21 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A22 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A25 1.81539 0.00000 0.00000 0.00001 0.00001 1.81541 A26 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A28 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A29 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A30 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A31 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A32 1.81539 0.00000 0.00000 0.00002 0.00002 1.81541 A33 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A34 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A37 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.77319 0.00000 0.00000 -0.00007 -0.00007 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A42 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A46 1.77306 0.00000 0.00000 0.00006 0.00006 1.77312 A47 1.84718 0.00001 0.00000 0.00003 0.00003 1.84721 A48 1.84724 -0.00001 0.00000 -0.00003 -0.00003 1.84721 A49 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A51 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91224 0.00000 0.00000 -0.00004 -0.00004 1.91220 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D2 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D3 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D4 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D5 -0.09523 0.00000 0.00000 0.00003 0.00003 -0.09520 D6 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D9 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.03994 0.00000 0.00000 0.00008 0.00008 -3.03987 D12 0.99646 0.00000 0.00000 0.00005 0.00005 0.99651 D13 -1.00151 0.00000 0.00000 0.00006 0.00006 -1.00145 D14 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D15 3.11060 0.00000 0.00000 0.00006 0.00006 3.11066 D16 1.11263 0.00000 0.00000 0.00007 0.00007 1.11270 D17 1.11968 0.00000 0.00000 0.00007 0.00007 1.11975 D18 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D19 -3.12507 0.00000 0.00000 0.00006 0.00006 -3.12502 D20 -0.55060 0.00000 0.00000 0.00012 0.00012 -0.55048 D21 -2.72555 0.00000 0.00000 0.00013 0.00013 -2.72543 D22 1.55796 0.00000 0.00000 0.00013 0.00013 1.55809 D23 1.21333 0.00000 0.00000 0.00009 0.00009 1.21342 D24 -0.96162 0.00000 0.00000 0.00009 0.00009 -0.96153 D25 -2.96129 0.00000 0.00000 0.00010 0.00010 -2.96120 D26 3.00526 0.00000 0.00000 0.00008 0.00008 3.00534 D27 0.83031 0.00000 0.00000 0.00008 0.00008 0.83039 D28 -1.16937 0.00000 0.00000 0.00008 0.00008 -1.16928 D29 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D30 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D31 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D32 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D33 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D34 2.81022 0.00000 0.00000 -0.00004 -0.00004 2.81018 D35 -0.99657 0.00000 0.00000 0.00006 0.00006 -0.99651 D36 3.03978 0.00000 0.00000 0.00009 0.00009 3.03987 D37 1.00136 0.00000 0.00000 0.00009 0.00009 1.00145 D38 -3.11071 0.00000 0.00000 0.00006 0.00006 -3.11066 D39 0.92564 0.00000 0.00000 0.00008 0.00008 0.92572 D40 -1.11278 0.00000 0.00000 0.00009 0.00009 -1.11270 D41 1.12701 0.00000 0.00000 0.00005 0.00005 1.12706 D42 -1.11982 0.00000 0.00000 0.00007 0.00007 -1.11975 D43 3.12494 0.00000 0.00000 0.00008 0.00008 3.12502 D44 2.72528 0.00000 0.00000 0.00015 0.00015 2.72543 D45 -1.55824 0.00000 0.00000 0.00015 0.00015 -1.55809 D46 0.55033 0.00000 0.00000 0.00014 0.00014 0.55048 D47 0.96144 0.00000 0.00000 0.00009 0.00009 0.96153 D48 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D49 -1.21351 0.00000 0.00000 0.00009 0.00009 -1.21342 D50 -0.83048 0.00000 0.00000 0.00009 0.00009 -0.83039 D51 1.16919 0.00000 0.00000 0.00009 0.00009 1.16928 D52 -3.00542 0.00000 0.00000 0.00008 0.00008 -3.00534 D53 -0.64746 0.00000 0.00000 -0.00011 -0.00011 -0.64757 D54 1.28059 0.00000 0.00000 -0.00018 -0.00018 1.28041 D55 -2.44520 0.00000 0.00000 -0.00013 -0.00013 -2.44533 D56 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D57 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D58 -1.91787 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D59 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D60 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D61 2.59237 0.00000 0.00000 0.00002 0.00002 2.59239 D62 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D63 -2.59243 0.00000 0.00000 0.00003 0.00003 -2.59239 D64 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D65 2.16061 0.00000 0.00000 0.00004 0.00004 2.16065 D66 -2.47171 0.00000 0.00000 -0.00003 -0.00003 -2.47174 D67 0.18713 0.00000 0.00000 0.00003 0.00003 0.18717 D68 0.34128 0.00000 0.00000 0.00022 0.00022 0.34149 D69 0.64766 0.00000 0.00000 -0.00009 -0.00009 0.64757 D70 -1.28028 0.00000 0.00000 -0.00013 -0.00013 -1.28041 D71 2.44541 0.00000 0.00000 -0.00008 -0.00008 2.44533 D72 -2.16066 0.00000 0.00000 0.00000 0.00000 -2.16065 D73 -0.18719 0.00000 0.00000 0.00002 0.00002 -0.18717 D74 2.47178 0.00000 0.00000 -0.00004 -0.00004 2.47174 D75 -0.34168 0.00000 0.00000 0.00018 0.00018 -0.34149 D76 -0.61971 0.00000 0.00000 -0.00009 -0.00009 -0.61980 D77 -2.64948 0.00000 0.00000 -0.00008 -0.00008 -2.64956 D78 1.57380 0.00000 0.00000 -0.00009 -0.00009 1.57371 D79 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D80 2.16749 0.00000 0.00000 -0.00017 -0.00017 2.16732 D81 -2.09714 0.00000 0.00000 -0.00018 -0.00018 -2.09732 D82 -2.16714 0.00000 0.00000 -0.00018 -0.00018 -2.16732 D83 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D84 2.01874 0.00000 0.00000 -0.00019 -0.00019 2.01855 D85 2.09750 0.00000 0.00000 -0.00018 -0.00018 2.09732 D86 -2.01837 0.00000 0.00000 -0.00018 -0.00018 -2.01855 D87 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D88 0.61990 0.00000 0.00000 -0.00010 -0.00010 0.61980 D89 -1.57361 0.00000 0.00000 -0.00010 -0.00010 -1.57371 D90 2.64966 0.00000 0.00000 -0.00009 -0.00009 2.64956 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 1.78326 0.00000 0.00000 -0.00001 -0.00001 1.78325 D93 -2.37604 0.00000 0.00000 0.00001 0.00001 -2.37603 D94 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D95 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D96 2.37601 0.00000 0.00000 0.00002 0.00002 2.37603 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.399383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.301 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(6,15) 2.3401 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R17 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R18 R(8,12) 2.3399 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5408 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.1312 -DE/DX = 0.0 ! ! A3 A(4,1,18) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.3171 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0003 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.668 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4801 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1927 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9487 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3143 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0005 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6704 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4812 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1888 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5416 -DE/DX = 0.0 ! ! A17 A(1,4,17) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,17) 120.1306 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.587 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.051 -DE/DX = 0.0 ! ! A21 A(2,5,19) 102.2603 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2445 -DE/DX = 0.0 ! ! A23 A(6,5,19) 116.4616 -DE/DX = 0.0 ! ! A24 A(7,5,19) 108.9526 -DE/DX = 0.0 ! ! A25 A(5,6,15) 104.0144 -DE/DX = 0.0 ! ! A26 A(3,7,5) 107.0498 -DE/DX = 0.0 ! ! A27 A(3,7,8) 88.5794 -DE/DX = 0.0 ! ! A28 A(3,7,20) 102.264 -DE/DX = 0.0 ! ! A29 A(5,7,8) 127.2498 -DE/DX = 0.0 ! ! A30 A(5,7,20) 108.9497 -DE/DX = 0.0 ! ! A31 A(8,7,20) 116.4625 -DE/DX = 0.0 ! ! A32 A(7,8,12) 104.014 -DE/DX = 0.0 ! ! A33 A(3,11,12) 110.1643 -DE/DX = 0.0 ! ! A34 A(3,11,13) 108.0588 -DE/DX = 0.0 ! ! A35 A(3,11,14) 112.8254 -DE/DX = 0.0 ! ! A36 A(12,11,13) 105.3234 -DE/DX = 0.0 ! ! A37 A(12,11,14) 110.963 -DE/DX = 0.0 ! ! A38 A(13,11,14) 109.1842 -DE/DX = 0.0 ! ! A39 A(8,12,11) 101.596 -DE/DX = 0.0 ! ! A40 A(2,14,11) 112.8255 -DE/DX = 0.0 ! ! A41 A(2,14,15) 110.1648 -DE/DX = 0.0 ! ! A42 A(2,14,16) 108.0576 -DE/DX = 0.0 ! ! A43 A(11,14,15) 110.9629 -DE/DX = 0.0 ! ! A44 A(11,14,16) 109.1841 -DE/DX = 0.0 ! ! A45 A(15,14,16) 105.3242 -DE/DX = 0.0 ! ! A46 A(6,15,14) 101.5891 -DE/DX = 0.0 ! ! A47 A(5,19,21) 105.8358 -DE/DX = 0.0 ! ! A48 A(7,20,21) 105.8392 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5588 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5636 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0254 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1572 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2884 -DE/DX = 0.0 ! ! D4 D(18,1,2,5) 99.6757 -DE/DX = 0.0 ! ! D5 D(18,1,2,10) -5.456 -DE/DX = 0.0 ! ! D6 D(18,1,2,14) -161.0104 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 165.7568 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -165.7551 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.1759 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.0927 -DE/DX = 0.0 ! ! D13 D(1,2,5,19) -57.3823 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0444 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2242 -DE/DX = 0.0 ! ! D16 D(10,2,5,19) 63.7492 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.153 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5784 -DE/DX = 0.0 ! ! D19 D(14,2,5,19) -179.0535 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5471 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1626 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2644 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5188 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0967 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6697 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1888 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5733 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9997 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0244 -DE/DX = 0.0 ! ! D30 D(7,3,4,17) -99.6783 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1558 -DE/DX = 0.0 ! ! D32 D(9,3,4,17) 5.4532 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2836 -DE/DX = 0.0 ! ! D34 D(11,3,4,17) 161.0138 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0995 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1665 -DE/DX = 0.0 ! ! D37 D(4,3,7,20) 57.3735 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.2307 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0352 -DE/DX = 0.0 ! ! D40 D(9,3,7,20) -63.7578 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5729 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1612 -DE/DX = 0.0 ! ! D43 D(11,3,7,20) 179.0458 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1469 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2807 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5317 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0863 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6587 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5289 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5829 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9894 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1981 -DE/DX = 0.0 ! ! D53 D(2,5,6,15) -37.0968 -DE/DX = 0.0 ! ! D54 D(7,5,6,15) 73.3723 -DE/DX = 0.0 ! ! D55 D(19,5,6,15) -140.0995 -DE/DX = 0.0 ! ! D56 D(2,5,7,3) 0.0039 -DE/DX = 0.0 ! ! D57 D(2,5,7,8) 101.5776 -DE/DX = 0.0 ! ! D58 D(2,5,7,20) -109.8858 -DE/DX = 0.0 ! ! D59 D(6,5,7,3) -101.5784 -DE/DX = 0.0 ! ! D60 D(6,5,7,8) -0.0047 -DE/DX = 0.0 ! ! D61 D(6,5,7,20) 148.5319 -DE/DX = 0.0 ! ! D62 D(19,5,7,3) 109.8912 -DE/DX = 0.0 ! ! D63 D(19,5,7,8) -148.5351 -DE/DX = 0.0 ! ! D64 D(19,5,7,20) 0.0015 -DE/DX = 0.0 ! ! D65 D(2,5,19,21) 123.7941 -DE/DX = 0.0 ! ! D66 D(6,5,19,21) -141.6187 -DE/DX = 0.0 ! ! D67 D(7,5,19,21) 10.7219 -DE/DX = 0.0 ! ! D68 D(5,6,15,14) 19.5537 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 37.1084 -DE/DX = 0.0 ! ! D70 D(5,7,8,12) -73.3544 -DE/DX = 0.0 ! ! D71 D(20,7,8,12) 140.1116 -DE/DX = 0.0 ! ! D72 D(3,7,20,21) -123.7965 -DE/DX = 0.0 ! ! D73 D(5,7,20,21) -10.7251 -DE/DX = 0.0 ! ! D74 D(8,7,20,21) 141.6228 -DE/DX = 0.0 ! ! D75 D(7,8,12,11) -19.5767 -DE/DX = 0.0 ! ! D76 D(3,11,12,8) -35.5066 -DE/DX = 0.0 ! ! D77 D(13,11,12,8) -151.8038 -DE/DX = 0.0 ! ! D78 D(14,11,12,8) 90.1719 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) 0.0096 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 124.1878 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -120.1572 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.168 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.0102 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.6652 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 120.178 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.6438 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.0111 -DE/DX = 0.0 ! ! D88 D(2,14,15,6) 35.5176 -DE/DX = 0.0 ! ! D89 D(11,14,15,6) -90.1612 -DE/DX = 0.0 ! ! D90 D(16,14,15,6) 151.8141 -DE/DX = 0.0 ! ! D91 D(5,19,21,20) -17.2698 -DE/DX = 0.0 ! ! D92 D(5,19,21,22) 102.1734 -DE/DX = 0.0 ! ! D93 D(5,19,21,23) -136.1372 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 17.2712 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) -102.1729 -DE/DX = 0.0 ! ! 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 40 minutes 22.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Mar 13 19:14:30 2018.