Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.2749052.cx1b/Gau-20043.inp -scrdir=/tmp/pbs.2749052.cx1b/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Sep-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2000MB %chk=/work/tam10/CompLab/MA_FV/Exo_TS.chk %oldchk=/work/tam10/CompLab/MA_FV/Exo_TS_6311.chk Copying data from "/work/tam10/CompLab/MA_FV/Exo_TS_6311.chk" to current chk file "/work/tam10/CompLab/MA_FV/Exo_TS.chk" . ---------------------------------------------------------------------- # opt=(ts,calcfc) wb97xd/6-311G(2d,p) geom=allcheck guess=read pop=ful l gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,12=2,40=1/2; 3/5=4,6=6,7=102,11=2,14=-4,16=1,24=100,25=1,30=1,71=2,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=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=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=102,11=2,14=-2,16=1,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Structure from the checkpoint file: /work/tam10/CompLab/MA_FV/Exo_TS.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3888513531,-1.151321262,0.2687210976 C,0,-2.463734815,-0.6938759912,-0.5250746854 C,0,-2.4637207522,0.6939368797,-0.5250674531 C,0,-1.3888296081,1.1513514802,0.2687341038 H,0,-3.0989442636,-1.3230736877,-1.1330166914 H,0,-1.2171532579,2.1806269937,0.550568429 H,0,-1.217199916,-2.1806028121,0.5505485641 H,0,-3.098917353,1.3231539087,-1.1330028719 C,0,0.2102533344,-0.7048537098,-1.1282656051 H,0,-0.1388437854,-1.3394690276,-1.9261428272 C,0,0.2102700412,0.7048500429,-1.1282701169 H,0,-0.1388231023,1.3394676318,-1.926147452 C,0,1.3914931898,-1.1384744635,-0.349896248 C,0,1.3915173248,1.1384504527,-0.3499035477 O,0,1.8125335182,2.2335995947,-0.1317569146 O,0,1.8124847593,-2.2336319859,-0.131744174 O,0,2.0122173548,-0.0000177394,0.1705699352 C,0,-0.9821311132,0.0000071944,1.0947723464 C,0,-0.418730097,-0.0000045705,2.300266444 H,0,-0.1836284611,-0.9250422384,2.8117335884 H,0,-0.1836106443,0.9250233092,2.8117430789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0809 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1698 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5329 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.8484 calculate D2E/DX2 analytically ! ! R6 R(1,18) 1.4742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3878 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.7412 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.7901 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4124 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.0812 calculate D2E/DX2 analytically ! ! R13 R(3,11) 2.7412 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.7901 calculate D2E/DX2 analytically ! ! R15 R(4,6) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.1698 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.5329 calculate D2E/DX2 analytically ! ! R18 R(4,14) 2.8484 calculate D2E/DX2 analytically ! ! R19 R(4,18) 1.4742 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.6522 calculate D2E/DX2 analytically ! ! R21 R(7,9) 2.6521 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0776 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.4097 calculate D2E/DX2 analytically ! ! R24 R(9,13) 1.4796 calculate D2E/DX2 analytically ! ! R25 R(9,18) 2.6193 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.0776 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.4796 calculate D2E/DX2 analytically ! ! R28 R(11,18) 2.6193 calculate D2E/DX2 analytically ! ! R29 R(13,16) 1.1934 calculate D2E/DX2 analytically ! ! R30 R(13,17) 1.3972 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.1934 calculate D2E/DX2 analytically ! ! R32 R(14,17) 1.3972 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.3307 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.0829 calculate D2E/DX2 analytically ! ! R35 R(19,21) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 125.1579 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 128.2693 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 105.78 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 94.4066 calculate D2E/DX2 analytically ! ! A5 A(7,1,13) 84.601 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 123.6264 calculate D2E/DX2 analytically ! ! A7 A(10,1,13) 47.9638 calculate D2E/DX2 analytically ! ! A8 A(10,1,18) 114.0426 calculate D2E/DX2 analytically ! ! A9 A(13,1,18) 81.3077 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 108.8976 calculate D2E/DX2 analytically ! ! A11 A(1,2,5) 125.0765 calculate D2E/DX2 analytically ! ! A12 A(3,2,5) 125.5883 calculate D2E/DX2 analytically ! ! A13 A(3,2,9) 90.229 calculate D2E/DX2 analytically ! ! A14 A(3,2,10) 103.3782 calculate D2E/DX2 analytically ! ! A15 A(5,2,9) 116.5542 calculate D2E/DX2 analytically ! ! A16 A(5,2,10) 94.1597 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 108.8976 calculate D2E/DX2 analytically ! ! A18 A(2,3,8) 125.5883 calculate D2E/DX2 analytically ! ! A19 A(2,3,11) 90.2286 calculate D2E/DX2 analytically ! ! A20 A(2,3,12) 103.3776 calculate D2E/DX2 analytically ! ! A21 A(4,3,8) 125.0765 calculate D2E/DX2 analytically ! ! A22 A(8,3,11) 116.5542 calculate D2E/DX2 analytically ! ! A23 A(8,3,12) 94.1597 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 125.1579 calculate D2E/DX2 analytically ! ! A25 A(3,4,14) 128.2689 calculate D2E/DX2 analytically ! ! A26 A(3,4,18) 105.7801 calculate D2E/DX2 analytically ! ! A27 A(6,4,12) 94.4071 calculate D2E/DX2 analytically ! ! A28 A(6,4,14) 84.6009 calculate D2E/DX2 analytically ! ! A29 A(6,4,18) 123.6265 calculate D2E/DX2 analytically ! ! A30 A(12,4,14) 47.9637 calculate D2E/DX2 analytically ! ! A31 A(12,4,18) 114.0421 calculate D2E/DX2 analytically ! ! A32 A(14,4,18) 81.3078 calculate D2E/DX2 analytically ! ! A33 A(1,9,11) 101.8749 calculate D2E/DX2 analytically ! ! A34 A(2,9,7) 48.5405 calculate D2E/DX2 analytically ! ! A35 A(2,9,11) 89.7712 calculate D2E/DX2 analytically ! ! A36 A(2,9,13) 131.6203 calculate D2E/DX2 analytically ! ! A37 A(2,9,18) 50.8086 calculate D2E/DX2 analytically ! ! A38 A(7,9,10) 88.0878 calculate D2E/DX2 analytically ! ! A39 A(7,9,11) 123.8103 calculate D2E/DX2 analytically ! ! A40 A(7,9,13) 86.1938 calculate D2E/DX2 analytically ! ! A41 A(7,9,18) 50.7632 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 126.0803 calculate D2E/DX2 analytically ! ! A43 A(10,9,13) 118.3954 calculate D2E/DX2 analytically ! ! A44 A(10,9,18) 129.7487 calculate D2E/DX2 analytically ! ! A45 A(11,9,13) 107.0412 calculate D2E/DX2 analytically ! ! A46 A(13,9,18) 89.7603 calculate D2E/DX2 analytically ! ! A47 A(3,11,6) 48.5403 calculate D2E/DX2 analytically ! ! A48 A(3,11,9) 89.7712 calculate D2E/DX2 analytically ! ! A49 A(3,11,14) 131.62 calculate D2E/DX2 analytically ! ! A50 A(3,11,18) 50.8085 calculate D2E/DX2 analytically ! ! A51 A(4,11,9) 101.8744 calculate D2E/DX2 analytically ! ! A52 A(6,11,9) 123.8096 calculate D2E/DX2 analytically ! ! A53 A(6,11,12) 88.0881 calculate D2E/DX2 analytically ! ! A54 A(6,11,14) 86.1935 calculate D2E/DX2 analytically ! ! A55 A(6,11,18) 50.763 calculate D2E/DX2 analytically ! ! A56 A(9,11,12) 126.0803 calculate D2E/DX2 analytically ! ! A57 A(9,11,14) 107.0413 calculate D2E/DX2 analytically ! ! A58 A(12,11,14) 118.3958 calculate D2E/DX2 analytically ! ! A59 A(12,11,18) 129.7484 calculate D2E/DX2 analytically ! ! A60 A(14,11,18) 89.7605 calculate D2E/DX2 analytically ! ! A61 A(1,13,16) 107.4879 calculate D2E/DX2 analytically ! ! A62 A(1,13,17) 110.8804 calculate D2E/DX2 analytically ! ! A63 A(9,13,16) 130.2962 calculate D2E/DX2 analytically ! ! A64 A(9,13,17) 108.1701 calculate D2E/DX2 analytically ! ! A65 A(16,13,17) 121.5276 calculate D2E/DX2 analytically ! ! A66 A(4,14,15) 107.488 calculate D2E/DX2 analytically ! ! A67 A(4,14,17) 110.88 calculate D2E/DX2 analytically ! ! A68 A(11,14,15) 130.2963 calculate D2E/DX2 analytically ! ! A69 A(11,14,17) 108.1701 calculate D2E/DX2 analytically ! ! A70 A(15,14,17) 121.5276 calculate D2E/DX2 analytically ! ! A71 A(13,17,14) 109.1344 calculate D2E/DX2 analytically ! ! A72 A(1,18,4) 102.7003 calculate D2E/DX2 analytically ! ! A73 A(1,18,11) 81.963 calculate D2E/DX2 analytically ! ! A74 A(1,18,19) 128.6404 calculate D2E/DX2 analytically ! ! A75 A(4,18,9) 81.9635 calculate D2E/DX2 analytically ! ! A76 A(4,18,19) 128.6404 calculate D2E/DX2 analytically ! ! A77 A(9,18,19) 125.1801 calculate D2E/DX2 analytically ! ! A78 A(11,18,19) 125.1802 calculate D2E/DX2 analytically ! ! A79 A(18,19,20) 121.3216 calculate D2E/DX2 analytically ! ! A80 A(18,19,21) 121.3216 calculate D2E/DX2 analytically ! ! A81 A(20,19,21) 117.3555 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 171.8855 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -15.3661 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -73.9699 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,5) 98.7784 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 17.3424 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,5) -169.9092 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,16) -130.0991 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) 94.9117 calculate D2E/DX2 analytically ! ! D9 D(7,1,13,16) 1.3652 calculate D2E/DX2 analytically ! ! D10 D(7,1,13,17) -133.6241 calculate D2E/DX2 analytically ! ! D11 D(10,1,13,16) -99.536 calculate D2E/DX2 analytically ! ! D12 D(10,1,13,17) 125.4747 calculate D2E/DX2 analytically ! ! D13 D(18,1,13,16) 126.6159 calculate D2E/DX2 analytically ! ! D14 D(18,1,13,17) -8.3734 calculate D2E/DX2 analytically ! ! D15 D(2,1,18,4) -26.8426 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,11) -79.1302 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,19) 151.6669 calculate D2E/DX2 analytically ! ! D18 D(7,1,18,4) 178.1207 calculate D2E/DX2 analytically ! ! D19 D(7,1,18,11) 125.8331 calculate D2E/DX2 analytically ! ! D20 D(7,1,18,19) -3.3697 calculate D2E/DX2 analytically ! ! D21 D(10,1,18,4) 64.6839 calculate D2E/DX2 analytically ! ! D22 D(10,1,18,11) 12.3963 calculate D2E/DX2 analytically ! ! D23 D(10,1,18,19) -116.8066 calculate D2E/DX2 analytically ! ! D24 D(13,1,18,4) 100.5943 calculate D2E/DX2 analytically ! ! D25 D(13,1,18,11) 48.3068 calculate D2E/DX2 analytically ! ! D26 D(13,1,18,19) -80.8961 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,8) 172.702 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,11) 49.1577 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,12) 67.5207 calculate D2E/DX2 analytically ! ! D31 D(5,2,3,4) -172.7021 calculate D2E/DX2 analytically ! ! D32 D(5,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,2,3,11) -123.5443 calculate D2E/DX2 analytically ! ! D34 D(5,2,3,12) -105.1814 calculate D2E/DX2 analytically ! ! D35 D(9,2,3,4) -49.1576 calculate D2E/DX2 analytically ! ! D36 D(9,2,3,8) 123.5445 calculate D2E/DX2 analytically ! ! D37 D(9,2,3,11) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(9,2,3,12) 18.3632 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,4) -67.5204 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,8) 105.1818 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,11) -18.3626 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,12) 0.0004 calculate D2E/DX2 analytically ! ! D43 D(3,2,9,7) 138.2472 calculate D2E/DX2 analytically ! ! D44 D(3,2,9,11) -0.0004 calculate D2E/DX2 analytically ! ! D45 D(3,2,9,13) 112.8592 calculate D2E/DX2 analytically ! ! D46 D(3,2,9,18) 69.8816 calculate D2E/DX2 analytically ! ! D47 D(5,2,9,7) -91.0158 calculate D2E/DX2 analytically ! ! D48 D(5,2,9,11) 130.7366 calculate D2E/DX2 analytically ! ! D49 D(5,2,9,13) -116.4038 calculate D2E/DX2 analytically ! ! D50 D(5,2,9,18) -159.3814 calculate D2E/DX2 analytically ! ! D51 D(9,2,10,1) 49.2254 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,6) -171.8859 calculate D2E/DX2 analytically ! ! D53 D(2,3,4,14) 73.9701 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,18) -17.3423 calculate D2E/DX2 analytically ! ! D55 D(8,3,4,6) 15.3657 calculate D2E/DX2 analytically ! ! D56 D(8,3,4,14) -98.7784 calculate D2E/DX2 analytically ! ! D57 D(8,3,4,18) 169.9092 calculate D2E/DX2 analytically ! ! D58 D(2,3,11,6) -138.2472 calculate D2E/DX2 analytically ! ! D59 D(2,3,11,9) -0.0004 calculate D2E/DX2 analytically ! ! D60 D(2,3,11,14) -112.8601 calculate D2E/DX2 analytically ! ! D61 D(2,3,11,18) -69.8818 calculate D2E/DX2 analytically ! ! D62 D(8,3,11,6) 91.0159 calculate D2E/DX2 analytically ! ! D63 D(8,3,11,9) -130.7373 calculate D2E/DX2 analytically ! ! D64 D(8,3,11,14) 116.4031 calculate D2E/DX2 analytically ! ! D65 D(8,3,11,18) 159.3813 calculate D2E/DX2 analytically ! ! D66 D(11,4,12,3) 120.1774 calculate D2E/DX2 analytically ! ! D67 D(3,4,14,15) 130.0983 calculate D2E/DX2 analytically ! ! D68 D(3,4,14,17) -94.9128 calculate D2E/DX2 analytically ! ! D69 D(6,4,14,15) -1.3657 calculate D2E/DX2 analytically ! ! D70 D(6,4,14,17) 133.6232 calculate D2E/DX2 analytically ! ! D71 D(12,4,14,15) 99.5362 calculate D2E/DX2 analytically ! ! D72 D(12,4,14,17) -125.4749 calculate D2E/DX2 analytically ! ! D73 D(18,4,14,15) -126.6165 calculate D2E/DX2 analytically ! ! D74 D(18,4,14,17) 8.3724 calculate D2E/DX2 analytically ! ! D75 D(3,4,18,1) 26.8426 calculate D2E/DX2 analytically ! ! D76 D(3,4,18,9) 79.13 calculate D2E/DX2 analytically ! ! D77 D(3,4,18,19) -151.6669 calculate D2E/DX2 analytically ! ! D78 D(6,4,18,1) -178.1203 calculate D2E/DX2 analytically ! ! D79 D(6,4,18,9) -125.8329 calculate D2E/DX2 analytically ! ! D80 D(6,4,18,19) 3.3702 calculate D2E/DX2 analytically ! ! D81 D(12,4,18,1) -64.6831 calculate D2E/DX2 analytically ! ! D82 D(12,4,18,9) -12.3957 calculate D2E/DX2 analytically ! ! D83 D(12,4,18,19) 116.8073 calculate D2E/DX2 analytically ! ! D84 D(14,4,18,1) -100.5939 calculate D2E/DX2 analytically ! ! D85 D(14,4,18,9) -48.3065 calculate D2E/DX2 analytically ! ! D86 D(14,4,18,19) 80.8965 calculate D2E/DX2 analytically ! ! D87 D(1,9,11,3) -28.4286 calculate D2E/DX2 analytically ! ! D88 D(1,9,11,4) 0.0003 calculate D2E/DX2 analytically ! ! D89 D(1,9,11,6) 8.4864 calculate D2E/DX2 analytically ! ! D90 D(1,9,11,12) -107.5095 calculate D2E/DX2 analytically ! ! D91 D(1,9,11,14) 105.4768 calculate D2E/DX2 analytically ! ! D92 D(2,9,11,3) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(2,9,11,4) 28.4292 calculate D2E/DX2 analytically ! ! D94 D(2,9,11,6) 36.9152 calculate D2E/DX2 analytically ! ! D95 D(2,9,11,12) -79.0807 calculate D2E/DX2 analytically ! ! D96 D(2,9,11,14) 133.9056 calculate D2E/DX2 analytically ! ! D97 D(7,9,11,3) -36.9145 calculate D2E/DX2 analytically ! ! D98 D(7,9,11,4) -8.4856 calculate D2E/DX2 analytically ! ! D99 D(7,9,11,6) 0.0005 calculate D2E/DX2 analytically ! ! D100 D(7,9,11,12) -115.9954 calculate D2E/DX2 analytically ! ! D101 D(7,9,11,14) 96.9909 calculate D2E/DX2 analytically ! ! D102 D(10,9,11,3) 79.0817 calculate D2E/DX2 analytically ! ! D103 D(10,9,11,4) 107.5106 calculate D2E/DX2 analytically ! ! D104 D(10,9,11,6) 115.9966 calculate D2E/DX2 analytically ! ! D105 D(10,9,11,12) 0.0008 calculate D2E/DX2 analytically ! ! D106 D(10,9,11,14) -147.0129 calculate D2E/DX2 analytically ! ! D107 D(13,9,11,3) -133.9055 calculate D2E/DX2 analytically ! ! D108 D(13,9,11,4) -105.4765 calculate D2E/DX2 analytically ! ! D109 D(13,9,11,6) -96.9905 calculate D2E/DX2 analytically ! ! D110 D(13,9,11,12) 147.0136 calculate D2E/DX2 analytically ! ! D111 D(13,9,11,14) -0.0001 calculate D2E/DX2 analytically ! ! D112 D(2,9,13,16) 77.646 calculate D2E/DX2 analytically ! ! D113 D(2,9,13,17) -101.4506 calculate D2E/DX2 analytically ! ! D114 D(7,9,13,16) 58.8607 calculate D2E/DX2 analytically ! ! D115 D(7,9,13,17) -120.2359 calculate D2E/DX2 analytically ! ! D116 D(10,9,13,16) -26.8966 calculate D2E/DX2 analytically ! ! D117 D(10,9,13,17) 154.0067 calculate D2E/DX2 analytically ! ! D118 D(11,9,13,16) -176.8832 calculate D2E/DX2 analytically ! ! D119 D(11,9,13,17) 4.0201 calculate D2E/DX2 analytically ! ! D120 D(18,9,13,16) 109.5406 calculate D2E/DX2 analytically ! ! D121 D(18,9,13,17) -69.556 calculate D2E/DX2 analytically ! ! D122 D(2,9,18,4) -71.9893 calculate D2E/DX2 analytically ! ! D123 D(2,9,18,19) 155.7871 calculate D2E/DX2 analytically ! ! D124 D(7,9,18,4) -136.0705 calculate D2E/DX2 analytically ! ! D125 D(7,9,18,19) 91.706 calculate D2E/DX2 analytically ! ! D126 D(10,9,18,4) -93.3949 calculate D2E/DX2 analytically ! ! D127 D(10,9,18,19) 134.3816 calculate D2E/DX2 analytically ! ! D128 D(13,9,18,4) 138.6497 calculate D2E/DX2 analytically ! ! D129 D(13,9,18,19) 6.4261 calculate D2E/DX2 analytically ! ! D130 D(3,11,14,15) -77.646 calculate D2E/DX2 analytically ! ! D131 D(3,11,14,17) 101.4506 calculate D2E/DX2 analytically ! ! D132 D(6,11,14,15) -58.8614 calculate D2E/DX2 analytically ! ! D133 D(6,11,14,17) 120.2353 calculate D2E/DX2 analytically ! ! D134 D(9,11,14,15) 176.8833 calculate D2E/DX2 analytically ! ! D135 D(9,11,14,17) -4.02 calculate D2E/DX2 analytically ! ! D136 D(12,11,14,15) 26.8961 calculate D2E/DX2 analytically ! ! D137 D(12,11,14,17) -154.0072 calculate D2E/DX2 analytically ! ! D138 D(18,11,14,15) -109.5411 calculate D2E/DX2 analytically ! ! D139 D(18,11,14,17) 69.5556 calculate D2E/DX2 analytically ! ! D140 D(3,11,18,1) 71.9895 calculate D2E/DX2 analytically ! ! D141 D(3,11,18,19) -155.7872 calculate D2E/DX2 analytically ! ! D142 D(6,11,18,1) 136.0706 calculate D2E/DX2 analytically ! ! D143 D(6,11,18,19) -91.7061 calculate D2E/DX2 analytically ! ! D144 D(12,11,18,1) 93.3941 calculate D2E/DX2 analytically ! ! D145 D(12,11,18,19) -134.3827 calculate D2E/DX2 analytically ! ! D146 D(14,11,18,1) -138.6501 calculate D2E/DX2 analytically ! ! D147 D(14,11,18,19) -6.4268 calculate D2E/DX2 analytically ! ! D148 D(1,13,17,14) -58.1442 calculate D2E/DX2 analytically ! ! D149 D(9,13,17,14) -6.6391 calculate D2E/DX2 analytically ! ! D150 D(16,13,17,14) 174.1692 calculate D2E/DX2 analytically ! ! D151 D(4,14,17,13) 58.1445 calculate D2E/DX2 analytically ! ! D152 D(11,14,17,13) 6.6391 calculate D2E/DX2 analytically ! ! D153 D(15,14,17,13) -174.1692 calculate D2E/DX2 analytically ! ! D154 D(1,18,19,20) 0.7102 calculate D2E/DX2 analytically ! ! D155 D(1,18,19,21) -178.8486 calculate D2E/DX2 analytically ! ! D156 D(4,18,19,20) 178.8486 calculate D2E/DX2 analytically ! ! D157 D(4,18,19,21) -0.7102 calculate D2E/DX2 analytically ! ! D158 D(9,18,19,20) -70.9976 calculate D2E/DX2 analytically ! ! D159 D(9,18,19,21) 109.4436 calculate D2E/DX2 analytically ! ! D160 D(11,18,19,20) -109.4431 calculate D2E/DX2 analytically ! ! D161 D(11,18,19,21) 70.9982 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. 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 -1.388851 -1.151321 0.268721 2 6 0 -2.463735 -0.693876 -0.525075 3 6 0 -2.463721 0.693937 -0.525067 4 6 0 -1.388830 1.151351 0.268734 5 1 0 -3.098944 -1.323074 -1.133017 6 1 0 -1.217153 2.180627 0.550568 7 1 0 -1.217200 -2.180603 0.550549 8 1 0 -3.098917 1.323154 -1.133003 9 6 0 0.210253 -0.704854 -1.128266 10 1 0 -0.138844 -1.339469 -1.926143 11 6 0 0.210270 0.704850 -1.128270 12 1 0 -0.138823 1.339468 -1.926147 13 6 0 1.391493 -1.138474 -0.349896 14 6 0 1.391517 1.138450 -0.349904 15 8 0 1.812534 2.233600 -0.131757 16 8 0 1.812485 -2.233632 -0.131744 17 8 0 2.012217 -0.000018 0.170570 18 6 0 -0.982131 0.000007 1.094772 19 6 0 -0.418730 -0.000005 2.300266 20 1 0 -0.183628 -0.925042 2.811734 21 1 0 -0.183611 0.925023 2.811743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412353 0.000000 3 C 2.278250 1.387813 0.000000 4 C 2.302673 2.278249 1.412353 0.000000 5 H 2.217834 1.081191 2.200328 3.318460 0.000000 6 H 3.348253 3.312664 2.218371 1.080885 4.318740 7 H 1.080885 2.218371 3.312664 3.348253 2.666591 8 H 3.318461 2.200328 1.081191 2.217833 2.646228 9 C 2.169802 2.741199 3.077434 2.820314 3.366453 10 H 2.532853 2.790143 3.391578 3.547413 3.064558 11 C 2.820309 3.077431 2.741204 2.169817 3.881159 12 H 3.547400 3.391564 2.790141 2.532866 4.059618 13 C 2.848362 3.884731 4.272130 3.654614 4.561949 14 C 3.654614 4.272128 3.884731 2.848369 5.180407 15 O 4.676210 5.197238 4.561974 3.402996 6.146142 16 O 3.402987 4.561974 5.197239 4.676207 5.094487 17 O 3.591991 4.582522 4.582522 3.591992 5.438179 18 C 1.474225 2.302288 2.302287 1.474224 3.345816 19 C 2.528605 3.556129 3.556129 2.528604 4.552087 20 H 2.823239 4.048038 4.353637 3.497251 4.921235 21 H 3.497252 4.353637 4.048037 2.823238 5.395761 6 7 8 9 10 6 H 0.000000 7 H 4.361230 0.000000 8 H 2.666591 4.318740 0.000000 9 C 3.630699 2.652145 3.881166 0.000000 10 H 4.437108 2.829197 4.059639 1.077596 0.000000 11 C 2.652160 3.630694 3.366459 1.409704 2.222099 12 H 2.829217 4.437095 3.064556 2.222098 2.678937 13 C 4.316516 2.949934 5.180411 1.479599 2.206101 14 C 2.949940 4.316519 4.561947 2.323575 3.311589 15 O 3.106023 5.397222 5.094483 3.492111 4.449103 16 O 5.397216 3.106014 6.146146 2.428449 2.797691 17 O 3.915156 3.915159 5.438178 2.330417 3.288981 18 C 2.259756 2.259756 3.345816 2.619257 3.410463 19 C 2.907590 2.907589 4.552086 3.556299 4.442413 20 H 3.978219 2.785258 5.395761 3.965756 4.756178 21 H 2.785258 3.978218 4.921234 4.281973 5.251428 11 12 13 14 15 11 C 0.000000 12 H 1.077596 0.000000 13 C 2.323575 3.311591 0.000000 14 C 1.479598 2.206104 2.276925 0.000000 15 O 2.428448 2.797696 3.405252 1.193396 0.000000 16 O 3.492110 4.449104 1.193396 3.405253 4.467232 17 O 2.330416 3.288985 1.397236 1.397237 2.262813 18 C 2.619264 3.410466 3.002882 3.002890 3.781991 19 C 3.556308 4.442421 3.405346 3.405360 3.985256 20 H 4.281978 5.251431 3.538709 4.090848 4.756660 21 H 3.965769 4.756194 4.090836 3.538727 3.789612 16 17 18 19 20 16 O 0.000000 17 O 2.262812 0.000000 18 C 3.781979 3.133731 0.000000 19 C 3.985234 3.231890 1.330653 0.000000 20 H 3.789583 3.557127 2.107434 1.082851 0.000000 21 H 4.756639 3.557128 2.107434 1.082851 1.850066 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 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 1.402942 1.151337 0.220341 2 6 0 2.445969 0.693897 -0.614875 3 6 0 2.445969 -0.693916 -0.614858 4 6 0 1.402943 -1.151335 0.220369 5 1 0 3.056915 1.323097 -1.247193 6 1 0 1.242428 -2.180611 0.508707 7 1 0 1.242431 2.180619 0.508658 8 1 0 3.056915 -1.323131 -1.247162 9 6 0 -0.249560 0.704845 -1.113047 10 1 0 0.068066 1.339458 -1.923969 11 6 0 -0.249563 -0.704859 -1.113042 12 1 0 0.068071 -1.339478 -1.923955 13 6 0 -1.399465 1.138460 -0.289088 14 6 0 -1.399467 -1.138465 -0.289080 15 8 0 -1.811621 -2.233617 -0.054631 16 8 0 -1.811615 2.233615 -0.054648 17 8 0 -1.999353 0.000001 0.255259 18 6 0 1.028844 0.000011 1.061671 19 6 0 0.513010 0.000025 2.288273 20 1 0 0.298078 0.925064 2.808536 21 1 0 0.298079 -0.925002 2.808558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300377 0.8533135 0.7115050 Standard basis: 6-311G(2d,p) (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.651175703815 2.175712122282 0.416383645048 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.651175703815 2.175712122282 0.416383645048 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.651175703815 2.175712122282 0.416383645048 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 SP 1 bf 10 - 13 2.651175703815 2.175712122282 0.416383645048 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 5 D 1 bf 14 - 18 2.651175703815 2.175712122282 0.416383645048 0.1252000000D+01 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 19 - 23 2.651175703815 2.175712122282 0.416383645048 0.3130000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 6 bf 24 - 24 4.622211772643 1.311275068528 -1.161944521080 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C2 Shell 8 SP 3 bf 25 - 28 4.622211772643 1.311275068528 -1.161944521080 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C2 Shell 9 SP 1 bf 29 - 32 4.622211772643 1.311275068528 -1.161944521080 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 10 SP 1 bf 33 - 36 4.622211772643 1.311275068528 -1.161944521080 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 11 D 1 bf 37 - 41 4.622211772643 1.311275068528 -1.161944521080 0.1252000000D+01 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 42 - 46 4.622211772643 1.311275068528 -1.161944521080 0.3130000000D+00 0.1000000000D+01 Atom C3 Shell 13 S 6 bf 47 - 47 4.622211431904 -1.311311181099 -1.161913091727 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C3 Shell 14 SP 3 bf 48 - 51 4.622211431904 -1.311311181099 -1.161913091727 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C3 Shell 15 SP 1 bf 52 - 55 4.622211431904 -1.311311181099 -1.161913091727 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 16 SP 1 bf 56 - 59 4.622211431904 -1.311311181099 -1.161913091727 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 17 D 1 bf 60 - 64 4.622211431904 -1.311311181099 -1.161913091727 0.1252000000D+01 0.1000000000D+01 Atom C3 Shell 18 D 1 bf 65 - 69 4.622211431904 -1.311311181099 -1.161913091727 0.3130000000D+00 0.1000000000D+01 Atom C4 Shell 19 S 6 bf 70 - 70 2.651178211739 -2.175708734066 0.416437575557 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C4 Shell 20 SP 3 bf 71 - 74 2.651178211739 -2.175708734066 0.416437575557 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C4 Shell 21 SP 1 bf 75 - 78 2.651178211739 -2.175708734066 0.416437575557 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 22 SP 1 bf 79 - 82 2.651178211739 -2.175708734066 0.416437575557 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 23 D 1 bf 83 - 87 2.651178211739 -2.175708734066 0.416437575557 0.1252000000D+01 0.1000000000D+01 Atom C4 Shell 24 D 1 bf 88 - 92 2.651178211739 -2.175708734066 0.416437575557 0.3130000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 93 - 93 5.776732590225 2.500290079004 -2.356853686184 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H5 Shell 26 S 1 bf 94 - 94 5.776732590225 2.500290079004 -2.356853686184 0.3258400000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 95 - 95 5.776732590225 2.500290079004 -2.356853686184 0.1027410000D+00 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 96 - 98 5.776732590225 2.500290079004 -2.356853686184 0.7500000000D+00 0.1000000000D+01 Atom H6 Shell 29 S 3 bf 99 - 99 2.347849095609 -4.120757063521 0.961317713932 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H6 Shell 30 S 1 bf 100 - 100 2.347849095609 -4.120757063521 0.961317713932 0.3258400000D+00 0.1000000000D+01 Atom H6 Shell 31 S 1 bf 101 - 101 2.347849095609 -4.120757063521 0.961317713932 0.1027410000D+00 0.1000000000D+01 Atom H6 Shell 32 P 1 bf 102 - 104 2.347849095609 -4.120757063521 0.961317713932 0.7500000000D+00 0.1000000000D+01 Atom H7 Shell 33 S 3 bf 105 - 105 2.347855033368 4.120772872011 0.961224170176 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H7 Shell 34 S 1 bf 106 - 106 2.347855033368 4.120772872011 0.961224170176 0.3258400000D+00 0.1000000000D+01 Atom H7 Shell 35 S 1 bf 107 - 107 2.347855033368 4.120772872011 0.961224170176 0.1027410000D+00 0.1000000000D+01 Atom H7 Shell 36 P 1 bf 108 - 110 2.347855033368 4.120772872011 0.961224170176 0.7500000000D+00 0.1000000000D+01 Atom H8 Shell 37 S 3 bf 111 - 111 5.776731760914 -2.500355363593 -2.356793695688 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H8 Shell 38 S 1 bf 112 - 112 5.776731760914 -2.500355363593 -2.356793695688 0.3258400000D+00 0.1000000000D+01 Atom H8 Shell 39 S 1 bf 113 - 113 5.776731760914 -2.500355363593 -2.356793695688 0.1027410000D+00 0.1000000000D+01 Atom H8 Shell 40 P 1 bf 114 - 116 5.776731760914 -2.500355363593 -2.356793695688 0.7500000000D+00 0.1000000000D+01 Atom C9 Shell 41 S 6 bf 117 - 117 -0.471599718490 1.331964066967 -2.103354907235 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C9 Shell 42 SP 3 bf 118 - 121 -0.471599718490 1.331964066967 -2.103354907235 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C9 Shell 43 SP 1 bf 122 - 125 -0.471599718490 1.331964066967 -2.103354907235 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 44 SP 1 bf 126 - 129 -0.471599718490 1.331964066967 -2.103354907235 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 45 D 1 bf 130 - 134 -0.471599718490 1.331964066967 -2.103354907235 0.1252000000D+01 0.1000000000D+01 Atom C9 Shell 46 D 1 bf 135 - 139 -0.471599718490 1.331964066967 -2.103354907235 0.3130000000D+00 0.1000000000D+01 Atom H10 Shell 47 S 3 bf 140 - 140 0.128626032280 2.531209316846 -3.635774061776 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H10 Shell 48 S 1 bf 141 - 141 0.128626032280 2.531209316846 -3.635774061776 0.3258400000D+00 0.1000000000D+01 Atom H10 Shell 49 S 1 bf 142 - 142 0.128626032280 2.531209316846 -3.635774061776 0.1027410000D+00 0.1000000000D+01 Atom H10 Shell 50 P 1 bf 143 - 145 0.128626032280 2.531209316846 -3.635774061776 0.7500000000D+00 0.1000000000D+01 Atom C11 Shell 51 S 6 bf 146 - 146 -0.471605514770 -1.331989954402 -2.103345194733 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C11 Shell 52 SP 3 bf 147 - 150 -0.471605514770 -1.331989954402 -2.103345194733 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C11 Shell 53 SP 1 bf 151 - 154 -0.471605514770 -1.331989954402 -2.103345194733 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 54 SP 1 bf 155 - 158 -0.471605514770 -1.331989954402 -2.103345194733 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 55 D 1 bf 159 - 163 -0.471605514770 -1.331989954402 -2.103345194733 0.1252000000D+01 0.1000000000D+01 Atom C11 Shell 56 D 1 bf 164 - 168 -0.471605514770 -1.331989954402 -2.103345194733 0.3130000000D+00 0.1000000000D+01 Atom H12 Shell 57 S 3 bf 169 - 169 0.128636204654 -2.531247296690 -3.635748965153 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H12 Shell 58 S 1 bf 170 - 170 0.128636204654 -2.531247296690 -3.635748965153 0.3258400000D+00 0.1000000000D+01 Atom H12 Shell 59 S 1 bf 171 - 171 0.128636204654 -2.531247296690 -3.635748965153 0.1027410000D+00 0.1000000000D+01 Atom H12 Shell 60 P 1 bf 172 - 174 0.128636204654 -2.531247296690 -3.635748965153 0.7500000000D+00 0.1000000000D+01 Atom C13 Shell 61 S 6 bf 175 - 175 -2.644605973180 2.151377194673 -0.546297099190 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C13 Shell 62 SP 3 bf 176 - 179 -2.644605973180 2.151377194673 -0.546297099190 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C13 Shell 63 SP 1 bf 180 - 183 -2.644605973180 2.151377194673 -0.546297099190 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 64 SP 1 bf 184 - 187 -2.644605973180 2.151377194673 -0.546297099190 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 65 D 1 bf 188 - 192 -2.644605973180 2.151377194673 -0.546297099190 0.1252000000D+01 0.1000000000D+01 Atom C13 Shell 66 D 1 bf 193 - 197 -2.644605973180 2.151377194673 -0.546297099190 0.3130000000D+00 0.1000000000D+01 Atom C14 Shell 67 S 6 bf 198 - 198 -2.644609955191 -2.151387322269 -0.546281645726 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C14 Shell 68 SP 3 bf 199 - 202 -2.644609955191 -2.151387322269 -0.546281645726 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C14 Shell 69 SP 1 bf 203 - 206 -2.644609955191 -2.151387322269 -0.546281645726 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 70 SP 1 bf 207 - 210 -2.644609955191 -2.151387322269 -0.546281645726 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 71 D 1 bf 211 - 215 -2.644609955191 -2.151387322269 -0.546281645726 0.1252000000D+01 0.1000000000D+01 Atom C14 Shell 72 D 1 bf 216 - 220 -2.644609955191 -2.151387322269 -0.546281645726 0.3130000000D+00 0.1000000000D+01 Atom O15 Shell 73 S 6 bf 221 - 221 -3.423467478073 -4.220924074827 -0.103236997568 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O15 Shell 74 SP 3 bf 222 - 225 -3.423467478073 -4.220924074827 -0.103236997568 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O15 Shell 75 SP 1 bf 226 - 229 -3.423467478073 -4.220924074827 -0.103236997568 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 76 SP 1 bf 230 - 233 -3.423467478073 -4.220924074827 -0.103236997568 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 77 D 1 bf 234 - 238 -3.423467478073 -4.220924074827 -0.103236997568 0.2584000000D+01 0.1000000000D+01 Atom O15 Shell 78 D 1 bf 239 - 243 -3.423467478073 -4.220924074827 -0.103236997568 0.6460000000D+00 0.1000000000D+01 Atom O16 Shell 79 S 6 bf 244 - 244 -3.423457125342 4.220920185121 -0.103270406244 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O16 Shell 80 SP 3 bf 245 - 248 -3.423457125342 4.220920185121 -0.103270406244 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O16 Shell 81 SP 1 bf 249 - 252 -3.423457125342 4.220920185121 -0.103270406244 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 82 SP 1 bf 253 - 256 -3.423457125342 4.220920185121 -0.103270406244 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 83 D 1 bf 257 - 261 -3.423457125342 4.220920185121 -0.103270406244 0.2584000000D+01 0.1000000000D+01 Atom O16 Shell 84 D 1 bf 262 - 266 -3.423457125342 4.220920185121 -0.103270406244 0.6460000000D+00 0.1000000000D+01 Atom O17 Shell 85 S 6 bf 267 - 267 -3.778228759088 0.000001235353 0.482368943585 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 Atom O17 Shell 86 SP 3 bf 268 - 271 -3.778228759088 0.000001235353 0.482368943585 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 Atom O17 Shell 87 SP 1 bf 272 - 275 -3.778228759088 0.000001235353 0.482368943585 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 88 SP 1 bf 276 - 279 -3.778228759088 0.000001235353 0.482368943585 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 89 D 1 bf 280 - 284 -3.778228759088 0.000001235353 0.482368943585 0.2584000000D+01 0.1000000000D+01 Atom O17 Shell 90 D 1 bf 285 - 289 -3.778228759088 0.000001235353 0.482368943585 0.6460000000D+00 0.1000000000D+01 Atom C18 Shell 91 S 6 bf 290 - 290 1.944232680851 0.000019872731 2.006267338231 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C18 Shell 92 SP 3 bf 291 - 294 1.944232680851 0.000019872731 2.006267338231 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C18 Shell 93 SP 1 bf 295 - 298 1.944232680851 0.000019872731 2.006267338231 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 94 SP 1 bf 299 - 302 1.944232680851 0.000019872731 2.006267338231 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 95 D 1 bf 303 - 307 1.944232680851 0.000019872731 2.006267338231 0.1252000000D+01 0.1000000000D+01 Atom C18 Shell 96 D 1 bf 308 - 312 1.944232680851 0.000019872731 2.006267338231 0.3130000000D+00 0.1000000000D+01 Atom C19 Shell 97 S 6 bf 313 - 313 0.969448441277 0.000047350134 4.324209155375 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 Atom C19 Shell 98 SP 3 bf 314 - 317 0.969448441277 0.000047350134 4.324209155375 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 Atom C19 Shell 99 SP 1 bf 318 - 321 0.969448441277 0.000047350134 4.324209155375 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 100 SP 1 bf 322 - 325 0.969448441277 0.000047350134 4.324209155375 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 101 D 1 bf 326 - 330 0.969448441277 0.000047350134 4.324209155375 0.1252000000D+01 0.1000000000D+01 Atom C19 Shell 102 D 1 bf 331 - 335 0.969448441277 0.000047350134 4.324209155375 0.3130000000D+00 0.1000000000D+01 Atom H20 Shell 103 S 3 bf 336 - 336 0.563286204304 1.748117501405 5.307363567556 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H20 Shell 104 S 1 bf 337 - 337 0.563286204304 1.748117501405 5.307363567556 0.3258400000D+00 0.1000000000D+01 Atom H20 Shell 105 S 1 bf 338 - 338 0.563286204304 1.748117501405 5.307363567556 0.1027410000D+00 0.1000000000D+01 Atom H20 Shell 106 P 1 bf 339 - 341 0.563286204304 1.748117501405 5.307363567556 0.7500000000D+00 0.1000000000D+01 Atom H21 Shell 107 S 3 bf 342 - 342 0.563287495067 -1.747999711506 5.307405111831 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 Atom H21 Shell 108 S 1 bf 343 - 343 0.563287495067 -1.747999711506 5.307405111831 0.3258400000D+00 0.1000000000D+01 Atom H21 Shell 109 S 1 bf 344 - 344 0.563287495067 -1.747999711506 5.307405111831 0.1027410000D+00 0.1000000000D+01 Atom H21 Shell 110 P 1 bf 345 - 347 0.563287495067 -1.747999711506 5.307405111831 0.7500000000D+00 0.1000000000D+01 There are 347 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 789.0003713515 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 788.9844415417 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 Initial guess read from the checkpoint file: /work/tam10/CompLab/MA_FV/Exo_TS.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.423648008 A.U. after 12 cycles Convg = 0.8618D-08 -V/T = 2.0038 Range of M.O.s used for correlation: 1 347 NBasis= 347 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 347 NOA= 46 NOB= 46 NVA= 301 NVB= 301 **** Warning!!: The largest alpha MO coefficient is 0.14853469D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 2.10D-10 1.52D-07 XBig12= 1.58D-01 8.90D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 2.10D-10 1.52D-07 XBig12= 5.38D-02 5.32D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 2.10D-10 1.52D-07 XBig12= 8.54D-04 4.62D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 2.10D-10 1.52D-07 XBig12= 1.03D-05 4.42D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 2.10D-10 1.52D-07 XBig12= 7.87D-08 3.82D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 44 vectors produced by pass 5 Test12= 2.10D-10 1.52D-07 XBig12= 5.39D-10 3.02D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 2.10D-10 1.52D-07 XBig12= 3.82D-12 2.21D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 347 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30410 -19.24486 -19.24486 -10.42704 -10.42703 Alpha occ. eigenvalues -- -10.33390 -10.33387 -10.32750 -10.32697 -10.32239 Alpha occ. eigenvalues -- -10.31504 -10.31443 -10.31219 -1.23375 -1.17108 Alpha occ. eigenvalues -- -1.12968 -1.01382 -0.92227 -0.88631 -0.84088 Alpha occ. eigenvalues -- -0.78366 -0.76763 -0.71592 -0.67145 -0.66321 Alpha occ. eigenvalues -- -0.65705 -0.61827 -0.59724 -0.58197 -0.55664 Alpha occ. eigenvalues -- -0.54699 -0.53552 -0.52139 -0.51847 -0.50368 Alpha occ. eigenvalues -- -0.49830 -0.49603 -0.49419 -0.48350 -0.44930 Alpha occ. eigenvalues -- -0.40932 -0.39213 -0.36492 -0.36284 -0.34337 Alpha occ. eigenvalues -- -0.34237 Alpha virt. eigenvalues -- -0.01572 -0.00895 0.09518 0.09569 0.11330 Alpha virt. eigenvalues -- 0.13008 0.14526 0.15023 0.15521 0.15955 Alpha virt. eigenvalues -- 0.16316 0.17680 0.18940 0.20808 0.22111 Alpha virt. eigenvalues -- 0.25957 0.26088 0.28634 0.29056 0.29753 Alpha virt. eigenvalues -- 0.31091 0.32637 0.34875 0.37035 0.38050 Alpha virt. eigenvalues -- 0.38119 0.38970 0.40166 0.42750 0.42900 Alpha virt. eigenvalues -- 0.44104 0.44167 0.45242 0.45822 0.46953 Alpha virt. eigenvalues -- 0.48219 0.48485 0.51658 0.52398 0.54069 Alpha virt. eigenvalues -- 0.54514 0.54987 0.55120 0.56083 0.57673 Alpha virt. eigenvalues -- 0.59150 0.59703 0.61328 0.61623 0.62888 Alpha virt. eigenvalues -- 0.63626 0.63994 0.64365 0.66007 0.66189 Alpha virt. eigenvalues -- 0.66714 0.66776 0.69614 0.69997 0.70807 Alpha virt. eigenvalues -- 0.71069 0.72323 0.72525 0.73206 0.74320 Alpha virt. eigenvalues -- 0.75103 0.75232 0.80273 0.80870 0.83496 Alpha virt. eigenvalues -- 0.84144 0.87272 0.88115 0.88805 0.89140 Alpha virt. eigenvalues -- 0.90364 0.91784 0.94757 0.96120 0.96749 Alpha virt. eigenvalues -- 0.99182 0.99743 1.00999 1.01924 1.02457 Alpha virt. eigenvalues -- 1.03923 1.04732 1.07320 1.07596 1.09063 Alpha virt. eigenvalues -- 1.11416 1.11834 1.11961 1.14591 1.16082 Alpha virt. eigenvalues -- 1.16270 1.18135 1.20438 1.21418 1.23965 Alpha virt. eigenvalues -- 1.25288 1.26015 1.26037 1.27146 1.28599 Alpha virt. eigenvalues -- 1.32169 1.33513 1.33543 1.34168 1.35725 Alpha virt. eigenvalues -- 1.36209 1.36921 1.40522 1.40723 1.42039 Alpha virt. eigenvalues -- 1.43787 1.43953 1.44319 1.45738 1.46581 Alpha virt. eigenvalues -- 1.47843 1.49382 1.51043 1.53726 1.53931 Alpha virt. eigenvalues -- 1.53952 1.57144 1.58036 1.59688 1.64472 Alpha virt. eigenvalues -- 1.67221 1.67693 1.69481 1.73693 1.74745 Alpha virt. eigenvalues -- 1.77471 1.78694 1.80575 1.82425 1.83466 Alpha virt. eigenvalues -- 1.92546 1.92683 1.94164 1.96723 1.97579 Alpha virt. eigenvalues -- 2.00321 2.04654 2.07128 2.08672 2.12644 Alpha virt. eigenvalues -- 2.13161 2.16097 2.18186 2.18209 2.19566 Alpha virt. eigenvalues -- 2.22135 2.25007 2.30750 2.34651 2.36528 Alpha virt. eigenvalues -- 2.37517 2.38605 2.41679 2.43264 2.48099 Alpha virt. eigenvalues -- 2.49779 2.51162 2.52607 2.54194 2.56293 Alpha virt. eigenvalues -- 2.58976 2.62369 2.65401 2.70069 2.72034 Alpha virt. eigenvalues -- 2.74920 2.75432 2.78617 2.80561 2.80707 Alpha virt. eigenvalues -- 2.83340 2.85341 2.88186 2.90394 2.92064 Alpha virt. eigenvalues -- 2.93271 2.95925 2.99714 3.00190 3.01551 Alpha virt. eigenvalues -- 3.03659 3.08200 3.10041 3.12200 3.16583 Alpha virt. eigenvalues -- 3.17178 3.20800 3.24581 3.25729 3.27427 Alpha virt. eigenvalues -- 3.29894 3.31536 3.32894 3.33344 3.38529 Alpha virt. eigenvalues -- 3.39726 3.41375 3.43889 3.43933 3.45309 Alpha virt. eigenvalues -- 3.48408 3.49025 3.49943 3.50737 3.52582 Alpha virt. eigenvalues -- 3.54874 3.55832 3.57808 3.59929 3.59958 Alpha virt. eigenvalues -- 3.60900 3.62800 3.64073 3.64568 3.65022 Alpha virt. eigenvalues -- 3.65986 3.66733 3.67620 3.69625 3.71237 Alpha virt. eigenvalues -- 3.71992 3.75551 3.75597 3.76688 3.78110 Alpha virt. eigenvalues -- 3.78501 3.80248 3.80973 3.83419 3.85344 Alpha virt. eigenvalues -- 3.85348 3.87901 3.89982 3.91407 3.93007 Alpha virt. eigenvalues -- 3.95941 4.01215 4.02135 4.02811 4.09625 Alpha virt. eigenvalues -- 4.15191 4.19667 4.20423 4.25000 4.27695 Alpha virt. eigenvalues -- 4.30760 4.42175 4.48588 4.60371 4.67814 Alpha virt. eigenvalues -- 4.73193 4.86081 5.00277 5.02869 5.06420 Alpha virt. eigenvalues -- 5.08992 5.12468 5.20681 5.28823 5.47903 Alpha virt. eigenvalues -- 5.84518 6.13467 6.25055 6.86326 6.88832 Alpha virt. eigenvalues -- 6.94470 6.95891 6.99366 7.08514 7.10878 Alpha virt. eigenvalues -- 7.19235 7.21111 7.23272 7.24308 7.26535 Alpha virt. eigenvalues -- 7.35344 7.57059 7.57250 23.85177 23.95222 Alpha virt. eigenvalues -- 24.01216 24.07196 24.11264 24.14740 24.17451 Alpha virt. eigenvalues -- 24.19824 24.26212 24.30769 50.08522 50.14685 Alpha virt. eigenvalues -- 50.18108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.30410 -19.24486 -19.24486 -10.42704 -10.42703 1 1 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 2 2S 0.00001 -0.00001 -0.00001 0.00000 -0.00001 3 2PX 0.00003 0.00002 0.00003 -0.00007 -0.00003 4 2PY 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S -0.00015 0.00012 0.00008 0.00011 0.00022 7 3PX -0.00009 -0.00007 -0.00016 0.00025 0.00006 8 3PY 0.00001 0.00003 0.00007 0.00009 0.00007 9 3PZ -0.00005 -0.00008 -0.00001 0.00006 0.00000 10 4S 0.00090 0.00003 0.00014 -0.00337 -0.00217 11 4PX 0.00043 0.00176 0.00089 -0.00066 -0.00022 12 4PY -0.00107 -0.00004 0.00014 0.00097 0.00133 13 4PZ -0.00043 -0.00093 -0.00065 0.00064 0.00065 14 5D 0 -0.00001 -0.00002 -0.00003 0.00007 0.00003 15 5D+1 0.00001 0.00003 0.00000 0.00001 0.00000 16 5D-1 -0.00002 0.00001 0.00000 0.00001 0.00001 17 5D+2 0.00004 0.00003 0.00003 -0.00004 -0.00004 18 5D-2 -0.00001 0.00001 0.00001 -0.00002 0.00002 19 6D 0 0.00006 0.00014 0.00008 -0.00048 -0.00014 20 6D+1 -0.00005 -0.00014 0.00004 0.00000 0.00009 21 6D-1 0.00009 -0.00006 0.00004 -0.00007 0.00002 22 6D+2 -0.00008 0.00002 -0.00014 0.00005 0.00009 23 6D-2 0.00008 -0.00013 -0.00009 -0.00007 -0.00013 24 2 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 25 2S 0.00000 -0.00001 -0.00001 0.00000 0.00001 26 2PX -0.00001 0.00000 -0.00001 0.00003 0.00003 27 2PY 0.00001 -0.00001 0.00000 0.00001 -0.00002 28 2PZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 29 3S 0.00010 0.00012 0.00012 -0.00010 -0.00022 30 3PX 0.00000 0.00001 0.00000 -0.00012 -0.00009 31 3PY -0.00005 0.00008 -0.00001 -0.00009 0.00013 32 3PZ 0.00006 0.00001 0.00006 -0.00007 -0.00003 33 4S -0.00128 -0.00262 -0.00085 0.00207 0.00134 34 4PX 0.00050 0.00091 0.00022 -0.00113 -0.00080 35 4PY 0.00002 0.00009 -0.00019 -0.00009 -0.00032 36 4PZ -0.00025 -0.00091 -0.00017 0.00080 0.00066 37 5D 0 0.00001 0.00000 0.00000 0.00001 0.00001 38 5D+1 0.00000 -0.00001 -0.00001 0.00000 0.00002 39 5D-1 -0.00001 0.00000 0.00001 -0.00001 0.00000 40 5D+2 0.00001 0.00000 -0.00001 -0.00002 -0.00001 41 5D-2 0.00000 -0.00001 0.00000 0.00000 -0.00001 42 6D 0 0.00001 0.00006 0.00005 -0.00028 -0.00014 43 6D+1 0.00011 0.00007 0.00004 0.00007 -0.00015 44 6D-1 0.00013 -0.00002 0.00002 0.00011 -0.00002 45 6D+2 -0.00010 0.00005 0.00001 0.00013 0.00004 46 6D-2 -0.00007 0.00011 -0.00003 -0.00015 -0.00002 47 3 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 48 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 49 2PX -0.00001 0.00000 -0.00001 -0.00003 0.00003 50 2PY -0.00001 -0.00001 0.00000 0.00002 0.00002 51 2PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 52 3S 0.00010 -0.00012 0.00013 0.00010 -0.00022 53 3PX 0.00000 -0.00001 0.00000 0.00012 -0.00009 54 3PY 0.00005 0.00008 0.00001 -0.00009 -0.00013 55 3PZ 0.00006 -0.00001 0.00006 0.00007 -0.00003 56 4S -0.00128 0.00258 -0.00098 -0.00206 0.00137 57 4PX 0.00050 -0.00089 0.00027 0.00112 -0.00082 58 4PY -0.00002 0.00010 0.00019 -0.00008 0.00032 59 4PZ -0.00025 0.00090 -0.00021 -0.00079 0.00067 60 5D 0 0.00001 0.00000 0.00000 -0.00001 0.00001 61 5D+1 0.00000 0.00001 -0.00001 0.00000 0.00002 62 5D-1 0.00001 0.00000 -0.00001 -0.00001 0.00000 63 5D+2 0.00001 0.00000 -0.00001 0.00002 -0.00001 64 5D-2 0.00000 -0.00001 0.00000 0.00000 0.00001 65 6D 0 0.00001 -0.00006 0.00005 0.00028 -0.00014 66 6D+1 0.00011 -0.00007 0.00005 -0.00007 -0.00015 67 6D-1 -0.00013 -0.00002 -0.00002 0.00011 0.00002 68 6D+2 -0.00010 -0.00005 0.00001 -0.00013 0.00005 69 6D-2 0.00007 0.00011 0.00002 -0.00015 0.00002 70 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 71 2S 0.00001 0.00001 -0.00001 0.00000 -0.00001 72 2PX 0.00003 -0.00002 0.00003 0.00007 -0.00003 73 2PY -0.00001 -0.00001 0.00001 -0.00002 0.00002 74 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 75 3S -0.00015 -0.00012 0.00009 -0.00011 0.00022 76 3PX -0.00009 0.00006 -0.00016 -0.00025 0.00006 77 3PY -0.00001 0.00003 -0.00007 0.00009 -0.00007 78 3PZ -0.00005 0.00007 -0.00001 -0.00006 0.00000 79 4S 0.00090 -0.00002 0.00014 0.00335 -0.00221 80 4PX 0.00043 -0.00172 0.00097 0.00066 -0.00023 81 4PY 0.00107 -0.00004 -0.00014 0.00096 -0.00134 82 4PZ -0.00043 0.00090 -0.00069 -0.00063 0.00065 83 5D 0 -0.00001 0.00002 -0.00004 -0.00007 0.00003 84 5D+1 0.00001 -0.00003 0.00000 -0.00001 0.00000 85 5D-1 0.00002 0.00001 0.00000 0.00001 -0.00001 86 5D+2 0.00004 -0.00002 0.00003 0.00004 -0.00004 87 5D-2 0.00001 0.00001 -0.00001 -0.00002 -0.00002 88 6D 0 0.00006 -0.00014 0.00008 0.00048 -0.00014 89 6D+1 -0.00005 0.00014 0.00003 0.00000 0.00009 90 6D-1 -0.00009 -0.00006 -0.00003 -0.00007 -0.00001 91 6D+2 -0.00008 -0.00002 -0.00014 -0.00005 0.00009 92 6D-2 -0.00008 -0.00012 0.00010 -0.00007 0.00013 93 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 94 2S 0.00028 -0.00007 0.00011 0.00032 0.00012 95 3S -0.00012 -0.00018 -0.00005 0.00019 0.00026 96 4PX -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 97 4PY -0.00004 0.00001 0.00000 -0.00005 -0.00001 98 4PZ 0.00003 0.00001 0.00002 -0.00001 -0.00002 99 6 H 1S -0.00006 0.00005 -0.00002 0.00000 0.00005 100 2S 0.00036 -0.00044 0.00001 0.00015 -0.00037 101 3S 0.00037 0.00015 -0.00008 0.00025 -0.00028 102 4PX -0.00004 0.00004 -0.00004 -0.00007 0.00005 103 4PY 0.00004 -0.00005 -0.00001 0.00005 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0.09021 102 4PX 0.00532 103 4PY 0.01685 104 4PZ 0.00548 105 7 H 1S 0.27359 106 2S 0.50502 107 3S 0.09021 108 4PX 0.00532 109 4PY 0.01685 110 4PZ 0.00548 111 8 H 1S 0.27406 112 2S 0.51965 113 3S 0.09667 114 4PX 0.00916 115 4PY 0.00830 116 4PZ 0.00988 117 9 C 1S 1.10450 118 2S 0.88452 119 2PX 0.19085 120 2PY 0.23188 121 2PZ 0.20455 122 3S 0.74641 123 3PX 0.47048 124 3PY 0.52516 125 3PZ 0.48292 126 4S 0.49668 127 4PX 0.28617 128 4PY 0.17514 129 4PZ 0.32068 130 5D 0 0.00168 131 5D+1 0.00223 132 5D-1 0.00329 133 5D+2 0.00413 134 5D-2 0.00232 135 6D 0 0.00945 136 6D+1 0.01061 137 6D-1 0.02164 138 6D+2 0.01586 139 6D-2 0.02318 140 10 H 1S 0.27375 141 2S 0.51061 142 3S 0.08967 143 4PX 0.00674 144 4PY 0.00892 145 4PZ 0.01229 146 11 C 1S 1.10450 147 2S 0.88452 148 2PX 0.19085 149 2PY 0.23188 150 2PZ 0.20455 151 3S 0.74641 152 3PX 0.47048 153 3PY 0.52516 154 3PZ 0.48292 155 4S 0.49668 156 4PX 0.28617 157 4PY 0.17514 158 4PZ 0.32068 159 5D 0 0.00168 160 5D+1 0.00223 161 5D-1 0.00329 162 5D+2 0.00413 163 5D-2 0.00232 164 6D 0 0.00945 165 6D+1 0.01061 166 6D-1 0.02164 167 6D+2 0.01586 168 6D-2 0.02318 169 12 H 1S 0.27375 170 2S 0.51061 171 3S 0.08967 172 4PX 0.00674 173 4PY 0.00892 174 4PZ 0.01229 175 13 C 1S 1.10491 176 2S 0.88433 177 2PX 0.19748 178 2PY 0.22948 179 2PZ 0.17652 180 3S 0.78170 181 3PX 0.45604 182 3PY 0.44942 183 3PZ 0.42019 184 4S 0.12622 185 4PX 0.13177 186 4PY -0.00427 187 4PZ 0.17194 188 5D 0 0.00483 189 5D+1 0.00346 190 5D-1 0.01231 191 5D+2 0.01339 192 5D-2 0.01408 193 6D 0 0.02353 194 6D+1 0.01422 195 6D-1 0.05780 196 6D+2 0.05277 197 6D-2 0.06762 198 14 C 1S 1.10491 199 2S 0.88433 200 2PX 0.19748 201 2PY 0.22948 202 2PZ 0.17652 203 3S 0.78170 204 3PX 0.45604 205 3PY 0.44942 206 3PZ 0.42019 207 4S 0.12622 208 4PX 0.13177 209 4PY -0.00427 210 4PZ 0.17194 211 5D 0 0.00483 212 5D+1 0.00346 213 5D-1 0.01230 214 5D+2 0.01339 215 5D-2 0.01408 216 6D 0 0.02353 217 6D+1 0.01422 218 6D-1 0.05780 219 6D+2 0.05277 220 6D-2 0.06762 221 15 O 1S 1.08456 222 2S 0.90862 223 2PX 0.33582 224 2PY 0.31821 225 2PZ 0.31077 226 3S 1.01630 227 3PX 0.69848 228 3PY 0.66650 229 3PZ 0.65469 230 4S 0.79508 231 4PX 0.55691 232 4PY 0.46099 233 4PZ 0.53760 234 5D 0 0.00051 235 5D+1 0.00012 236 5D-1 0.00078 237 5D+2 0.00115 238 5D-2 0.00104 239 6D 0 0.00317 240 6D+1 0.00163 241 6D-1 0.01044 242 6D+2 0.00766 243 6D-2 0.00920 244 16 O 1S 1.08456 245 2S 0.90862 246 2PX 0.33582 247 2PY 0.31820 248 2PZ 0.31077 249 3S 1.01630 250 3PX 0.69848 251 3PY 0.66650 252 3PZ 0.65469 253 4S 0.79508 254 4PX 0.55691 255 4PY 0.46099 256 4PZ 0.53760 257 5D 0 0.00051 258 5D+1 0.00012 259 5D-1 0.00078 260 5D+2 0.00115 261 5D-2 0.00104 262 6D 0 0.00317 263 6D+1 0.00163 264 6D-1 0.01044 265 6D+2 0.00766 266 6D-2 0.00920 267 17 O 1S 1.08460 268 2S 0.90856 269 2PX 0.34358 270 2PY 0.27047 271 2PZ 0.34421 272 3S 1.00582 273 3PX 0.72422 274 3PY 0.61727 275 3PZ 0.72416 276 4S 0.84157 277 4PX 0.57056 278 4PY 0.36450 279 4PZ 0.57330 280 5D 0 0.00028 281 5D+1 0.00033 282 5D-1 0.00063 283 5D+2 0.00029 284 5D-2 0.00076 285 6D 0 0.00604 286 6D+1 0.00532 287 6D-1 0.00959 288 6D+2 0.00415 289 6D-2 0.01121 290 18 C 1S 1.10446 291 2S 0.88448 292 2PX 0.18548 293 2PY 0.21245 294 2PZ 0.23788 295 3S 0.76441 296 3PX 0.45367 297 3PY 0.50730 298 3PZ 0.52643 299 4S 0.37540 300 4PX 0.25066 301 4PY 0.13889 302 4PZ 0.10447 303 5D 0 0.00383 304 5D+1 0.00316 305 5D-1 0.00623 306 5D+2 0.00233 307 5D-2 0.00252 308 6D 0 0.01997 309 6D+1 0.02619 310 6D-1 0.04199 311 6D+2 0.01906 312 6D-2 0.01989 313 19 C 1S 1.10446 314 2S 0.88451 315 2PX 0.17206 316 2PY 0.23027 317 2PZ 0.23662 318 3S 0.76957 319 3PX 0.41118 320 3PY 0.50919 321 3PZ 0.51417 322 4S 0.43306 323 4PX 0.35822 324 4PY 0.25677 325 4PZ 0.19224 326 5D 0 0.00356 327 5D+1 0.00236 328 5D-1 0.00373 329 5D+2 0.00183 330 5D-2 0.00065 331 6D 0 0.00589 332 6D+1 0.00869 333 6D-1 0.01919 334 6D+2 0.00287 335 6D-2 0.00334 336 20 H 1S 0.27350 337 2S 0.50615 338 3S 0.08422 339 4PX 0.00581 340 4PY 0.01342 341 4PZ 0.00708 342 21 H 1S 0.27350 343 2S 0.50615 344 3S 0.08422 345 4PX 0.00581 346 4PY 0.01342 347 4PZ 0.00708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002758 0.482285 -0.035122 -0.115398 -0.041413 0.005764 2 C 0.482285 4.832719 0.521392 -0.035122 0.426801 0.004363 3 C -0.035122 0.521392 4.832718 0.482285 -0.040715 -0.025855 4 C -0.115398 -0.035122 0.482285 5.002757 0.005287 0.415912 5 H -0.041413 0.426801 -0.040715 0.005287 0.568124 -0.000103 6 H 0.005764 0.004363 -0.025855 0.415912 -0.000103 0.533286 7 H 0.415912 -0.025854 0.004363 0.005764 -0.003326 -0.000170 8 H 0.005287 -0.040715 0.426801 -0.041414 -0.004006 -0.003327 9 C 0.129867 -0.027456 -0.030821 -0.024128 0.001137 0.001881 10 H -0.008453 -0.003121 0.000108 0.001366 0.000816 -0.000096 11 C -0.024128 -0.030822 -0.027454 0.129864 -0.000357 -0.012449 12 H 0.001366 0.000108 -0.003120 -0.008452 -0.000018 0.000325 13 C -0.008851 0.000955 0.000718 0.002745 -0.000032 -0.000050 14 C 0.002745 0.000718 0.000955 -0.008850 0.000020 0.000376 15 O 0.000095 -0.000013 0.000145 -0.000277 0.000000 0.004815 16 O -0.000277 0.000145 -0.000013 0.000095 -0.000001 0.000004 17 O -0.000615 -0.000080 -0.000080 -0.000615 0.000001 0.000269 18 C 0.387652 -0.077229 -0.077229 0.387653 0.005588 -0.030512 19 C -0.029674 -0.001158 -0.001158 -0.029674 -0.000069 0.000096 20 H -0.007810 0.000430 -0.000519 0.006011 -0.000019 -0.000182 21 H 0.006011 -0.000519 0.000430 -0.007810 0.000016 0.002124 7 8 9 10 11 12 1 C 0.415912 0.005287 0.129867 -0.008453 -0.024128 0.001366 2 C -0.025854 -0.040715 -0.027456 -0.003121 -0.030822 0.000108 3 C 0.004363 0.426801 -0.030821 0.000108 -0.027454 -0.003120 4 C 0.005764 -0.041414 -0.024128 0.001366 0.129864 -0.008452 5 H -0.003326 -0.004006 0.001137 0.000816 -0.000357 -0.000018 6 H -0.000170 -0.003327 0.001881 -0.000096 -0.012449 0.000325 7 H 0.533286 -0.000103 -0.012450 0.000325 0.001881 -0.000096 8 H -0.000103 0.568124 -0.000357 -0.000018 0.001137 0.000816 9 C -0.012450 -0.000357 5.335510 0.405947 0.305751 -0.026302 10 H 0.000325 -0.000018 0.405947 0.545792 -0.026301 -0.003711 11 C 0.001881 0.001137 0.305751 -0.026301 5.335511 0.405947 12 H -0.000096 0.000816 -0.026302 -0.003711 0.405947 0.545792 13 C 0.000376 0.000020 0.393969 -0.019358 -0.048333 0.003316 14 C -0.000050 -0.000032 -0.048333 0.003316 0.393970 -0.019358 15 O 0.000004 -0.000001 0.003242 -0.000067 -0.061786 0.001721 16 O 0.004816 0.000000 -0.061786 0.001721 0.003242 -0.000067 17 O 0.000269 0.000001 -0.085566 0.003033 -0.085566 0.003033 18 C -0.030512 0.005588 -0.040323 0.000812 -0.040323 0.000812 19 C 0.000096 -0.000069 -0.005168 -0.000114 -0.005168 -0.000114 20 H 0.002124 0.000016 -0.000084 -0.000021 -0.000199 0.000010 21 H -0.000182 -0.000019 -0.000199 0.000010 -0.000084 -0.000021 13 14 15 16 17 18 1 C -0.008851 0.002745 0.000095 -0.000277 -0.000615 0.387652 2 C 0.000955 0.000718 -0.000013 0.000145 -0.000080 -0.077229 3 C 0.000718 0.000955 0.000145 -0.000013 -0.000080 -0.077229 4 C 0.002745 -0.008850 -0.000277 0.000095 -0.000615 0.387653 5 H -0.000032 0.000020 0.000000 -0.000001 0.000001 0.005588 6 H -0.000050 0.000376 0.004815 0.000004 0.000269 -0.030512 7 H 0.000376 -0.000050 0.000004 0.004816 0.000269 -0.030512 8 H 0.000020 -0.000032 -0.000001 0.000000 0.000001 0.005588 9 C 0.393969 -0.048333 0.003242 -0.061786 -0.085566 -0.040323 10 H -0.019358 0.003316 -0.000067 0.001721 0.003033 0.000812 11 C -0.048333 0.393970 -0.061786 0.003242 -0.085566 -0.040323 12 H 0.003316 -0.019358 0.001721 -0.000067 0.003033 0.000812 13 C 4.076396 -0.013587 -0.000286 0.726534 0.283157 -0.008728 14 C -0.013587 4.076394 0.726535 -0.000286 0.283156 -0.008728 15 O -0.000286 0.726535 7.762936 -0.000013 -0.056067 -0.001130 16 O 0.726534 -0.000286 -0.000013 7.762937 -0.056067 -0.001130 17 O 0.283157 0.283156 -0.056067 -0.056067 8.120536 0.000457 18 C -0.008728 -0.008728 -0.001130 -0.001130 0.000457 4.857968 19 C 0.000156 0.000156 0.000019 0.000019 0.001920 0.618001 20 H 0.000740 -0.000097 0.000000 0.000351 0.000110 -0.028775 21 H -0.000097 0.000740 0.000351 0.000000 0.000110 -0.028776 19 20 21 1 C -0.029674 -0.007810 0.006011 2 C -0.001158 0.000430 -0.000519 3 C -0.001158 -0.000519 0.000430 4 C -0.029674 0.006011 -0.007810 5 H -0.000069 -0.000019 0.000016 6 H 0.000096 -0.000182 0.002124 7 H 0.000096 0.002124 -0.000182 8 H -0.000069 0.000016 -0.000019 9 C -0.005168 -0.000084 -0.000199 10 H -0.000114 -0.000021 0.000010 11 C -0.005168 -0.000199 -0.000084 12 H -0.000114 0.000010 -0.000021 13 C 0.000156 0.000740 -0.000097 14 C 0.000156 -0.000097 0.000740 15 O 0.000019 0.000000 0.000351 16 O 0.000019 0.000351 0.000000 17 O 0.001920 0.000110 0.000110 18 C 0.618001 -0.028775 -0.028776 19 C 4.769612 0.403371 0.403371 20 H 0.403371 0.548132 -0.033411 21 H 0.403371 -0.033411 0.548133 Mulliken atomic charges: 1 1 C -0.168001 2 C -0.027828 3 C -0.027829 4 C -0.168000 5 H 0.082271 6 H 0.103529 7 H 0.103529 8 H 0.082271 9 C -0.214332 10 H 0.098013 11 C -0.214333 12 H 0.098012 13 C 0.610242 14 C 0.610242 15 O -0.380223 16 O -0.380223 17 O -0.411393 18 C 0.108867 19 C -0.124455 20 H 0.109822 21 H 0.109822 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064472 2 C 0.054443 3 C 0.054441 4 C -0.064471 9 C -0.116319 11 C -0.116321 13 C 0.610242 14 C 0.610242 15 O -0.380223 16 O -0.380223 17 O -0.411393 18 C 0.108867 19 C 0.095189 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.630120 2 C -0.478670 3 C -0.478670 4 C -0.630119 5 H 0.642405 6 H 0.429099 7 H 0.429099 8 H 0.642405 9 C -0.563625 10 H 0.476984 11 C -0.563624 12 H 0.476983 13 C -0.418290 14 C -0.418294 15 O 0.496507 16 O 0.496504 17 O -0.121617 18 C -0.163674 19 C -0.506800 20 H 0.441759 21 H 0.441759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.201021 2 C 0.163735 3 C 0.163735 4 C -0.201021 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.086641 10 H 0.000000 11 C -0.086641 12 H 0.000000 13 C -0.418290 14 C -0.418294 15 O 0.496507 16 O 0.496504 17 O -0.121617 18 C -0.163674 19 C 0.376718 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1818.1494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2091 Y= 0.0000 Z= -1.2287 Tot= 5.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.7335 YY= -80.1154 ZZ= -65.8941 XY= -0.0001 XZ= -1.5603 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1525 YY= -4.5344 ZZ= 9.6869 XY= -0.0001 XZ= -1.5603 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1405 YYY= 0.0001 ZZZ= 6.3559 XYY= 27.6846 XXY= -0.0001 XXZ= -17.9507 XZZ= -6.1083 YZZ= 0.0001 YYZ= 0.3308 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1186.6503 YYYY= -751.1735 ZZZZ= -447.3237 XXXY= -0.0007 XXXZ= -35.4367 YYYX= -0.0004 YYYZ= 0.0004 ZZZX= -14.0283 ZZZY= -0.0003 XXYY= -342.0979 XXZZ= -271.1486 YYZZ= -176.1906 XXYZ= 0.0000 YYXZ= -6.2548 ZZXY= 0.0000 N-N= 7.889844415417D+02 E-N=-3.006269769464D+03 KE= 6.091380393716D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.304101 29.146817 2 O -19.244864 29.144714 3 O -19.244859 29.145765 4 O -10.427044 15.978555 5 O -10.427030 15.979764 6 O -10.333904 15.973617 7 O -10.333873 15.976115 8 O -10.327499 15.971334 9 O -10.326974 15.976121 10 O -10.322394 15.970594 11 O -10.315040 15.969232 12 O -10.314431 15.974213 13 O -10.312193 15.971986 14 O -1.233746 2.440390 15 O -1.171083 2.708194 16 O -1.129683 2.855729 17 O -1.013822 1.418848 18 O -0.922274 1.675473 19 O -0.886305 1.584772 20 O -0.840884 1.526535 21 O -0.783661 2.028610 22 O -0.767634 1.514147 23 O -0.715924 1.785768 24 O -0.671451 1.559924 25 O -0.663211 1.298795 26 O -0.657050 1.230611 27 O -0.618272 1.253914 28 O -0.597240 1.442887 29 O -0.581971 1.957087 30 O -0.556642 1.950309 31 O -0.546991 1.240095 32 O -0.535518 1.893269 33 O -0.521394 1.882613 34 O -0.518467 1.536642 35 O -0.503685 1.431145 36 O -0.498302 1.380562 37 O -0.496027 1.381124 38 O -0.494191 1.731535 39 O -0.483499 2.215573 40 O -0.449304 1.371334 41 O -0.409321 2.361982 42 O -0.392128 2.263101 43 O -0.364923 2.366946 44 O -0.362844 1.287974 45 O -0.343371 1.436150 46 O -0.342374 1.378155 47 V -0.015724 1.429553 48 V -0.008953 1.787443 49 V 0.095177 1.611963 50 V 0.095687 1.622662 51 V 0.113304 0.643399 52 V 0.130081 0.857405 53 V 0.145262 0.631045 54 V 0.150232 1.654285 55 V 0.155205 0.843912 56 V 0.159547 1.393302 57 V 0.163158 0.731077 58 V 0.176803 0.740210 59 V 0.189403 0.884105 60 V 0.208083 0.973340 61 V 0.221109 1.685054 62 V 0.259575 1.790067 63 V 0.260881 1.407931 64 V 0.286336 1.522615 65 V 0.290561 1.210500 66 V 0.297531 1.105475 67 V 0.310909 1.193003 68 V 0.326371 1.348940 69 V 0.348755 1.549848 70 V 0.370346 1.111645 71 V 0.380495 1.581835 72 V 0.381190 1.834246 73 V 0.389705 1.337107 74 V 0.401659 1.116642 75 V 0.427496 1.426653 76 V 0.428998 1.346249 77 V 0.441045 1.564925 78 V 0.441673 1.604850 79 V 0.452422 1.471871 80 V 0.458216 1.562471 81 V 0.469527 1.857005 82 V 0.482186 1.405524 83 V 0.484847 2.135509 84 V 0.516585 1.782919 85 V 0.523980 1.411930 86 V 0.540692 1.717043 87 V 0.545140 1.529670 88 V 0.549865 1.739472 89 V 0.551199 1.531212 90 V 0.560828 1.518667 91 V 0.576729 1.540456 92 V 0.591504 2.010856 93 V 0.597030 1.771692 94 V 0.613283 1.906601 95 V 0.616227 1.851646 96 V 0.628879 1.785127 97 V 0.636258 1.743592 98 V 0.639943 1.634346 99 V 0.643648 1.977914 100 V 0.660067 1.835648 101 V 0.661889 1.514771 102 V 0.667136 1.575024 103 V 0.667758 1.991549 104 V 0.696137 1.592504 105 V 0.699971 1.814345 106 V 0.708069 1.628314 107 V 0.710695 2.265316 108 V 0.723231 1.912949 109 V 0.725251 2.170593 110 V 0.732062 1.578839 111 V 0.743201 1.858421 112 V 0.751034 1.649110 113 V 0.752317 2.495497 114 V 0.802726 2.200029 115 V 0.808698 1.636489 116 V 0.834965 1.817529 117 V 0.841440 1.710509 118 V 0.872719 1.874619 119 V 0.881145 1.667901 120 V 0.888052 1.722145 121 V 0.891396 1.687930 122 V 0.903643 1.645564 123 V 0.917836 1.871094 124 V 0.947574 1.912005 125 V 0.961197 1.871033 126 V 0.967490 1.803671 127 V 0.991821 1.934028 128 V 0.997425 1.779364 129 V 1.009993 2.039550 130 V 1.019236 2.216587 131 V 1.024566 1.864322 132 V 1.039234 2.050264 133 V 1.047323 2.109595 134 V 1.073198 1.923552 135 V 1.075964 2.258214 136 V 1.090633 2.066161 137 V 1.114163 1.900732 138 V 1.118339 2.257535 139 V 1.119608 2.122445 140 V 1.145914 1.900548 141 V 1.160823 1.941584 142 V 1.162699 2.152005 143 V 1.181351 2.073153 144 V 1.204378 2.054413 145 V 1.214178 2.224273 146 V 1.239650 2.074548 147 V 1.252875 2.167849 148 V 1.260149 2.059716 149 V 1.260371 2.325140 150 V 1.271455 2.327081 151 V 1.285994 2.197740 152 V 1.321693 2.455538 153 V 1.335128 2.319138 154 V 1.335428 2.354637 155 V 1.341677 2.276158 156 V 1.357247 2.331210 157 V 1.362093 2.611054 158 V 1.369209 2.485342 159 V 1.405219 2.438613 160 V 1.407233 2.505827 161 V 1.420387 2.367895 162 V 1.437874 2.208822 163 V 1.439532 2.811818 164 V 1.443188 2.719416 165 V 1.457376 2.344132 166 V 1.465808 2.515103 167 V 1.478429 2.455610 168 V 1.493823 2.528091 169 V 1.510426 2.935886 170 V 1.537258 2.664067 171 V 1.539309 2.641304 172 V 1.539520 2.490627 173 V 1.571440 2.515138 174 V 1.580363 3.068182 175 V 1.596885 2.794448 176 V 1.644724 2.693574 177 V 1.672206 3.170339 178 V 1.676931 2.703902 179 V 1.694812 3.367300 180 V 1.736929 3.334464 181 V 1.747453 3.337605 182 V 1.774707 3.006961 183 V 1.786943 2.479412 184 V 1.805750 3.139336 185 V 1.824250 3.608375 186 V 1.834657 2.794746 187 V 1.925457 2.993111 188 V 1.926828 3.001939 189 V 1.941638 2.865625 190 V 1.967235 2.810082 191 V 1.975788 2.994701 192 V 2.003205 3.042871 193 V 2.046535 3.477029 194 V 2.071283 2.792142 195 V 2.086720 3.011746 196 V 2.126436 3.261303 197 V 2.131609 3.486403 198 V 2.160973 3.113086 199 V 2.181857 4.250496 200 V 2.182092 3.332339 201 V 2.195660 3.829675 202 V 2.221351 3.334155 203 V 2.250072 3.219615 204 V 2.307503 3.239571 205 V 2.346514 3.433955 206 V 2.365279 4.060465 207 V 2.375171 4.168010 208 V 2.386048 3.720820 209 V 2.416793 3.783011 210 V 2.432645 3.902650 211 V 2.480995 3.763760 212 V 2.497792 3.726688 213 V 2.511619 3.803800 214 V 2.526067 3.619127 215 V 2.541942 3.756736 216 V 2.562929 4.193563 217 V 2.589760 4.121793 218 V 2.623695 4.161118 219 V 2.654012 4.439778 220 V 2.700685 4.328608 221 V 2.720341 4.690604 222 V 2.749199 4.128095 223 V 2.754325 5.672309 224 V 2.786169 4.514270 225 V 2.805612 5.061278 226 V 2.807068 4.597218 227 V 2.833402 4.510413 228 V 2.853406 4.979785 229 V 2.881863 5.532996 230 V 2.903944 5.791676 231 V 2.920639 4.810106 232 V 2.932708 5.943504 233 V 2.959246 5.818082 234 V 2.997137 5.686087 235 V 3.001897 5.533769 236 V 3.015511 5.635207 237 V 3.036590 5.385315 238 V 3.081996 5.172830 239 V 3.100414 5.534968 240 V 3.122003 5.869247 241 V 3.165835 5.853030 242 V 3.171783 5.581094 243 V 3.207997 5.470091 244 V 3.245807 5.148809 245 V 3.257289 5.216128 246 V 3.274265 5.247046 247 V 3.298937 5.251690 248 V 3.315359 5.479730 249 V 3.328938 5.387933 250 V 3.333438 5.903187 251 V 3.385285 5.179560 252 V 3.397260 5.669042 253 V 3.413753 5.528228 254 V 3.438889 5.492109 255 V 3.439335 5.475647 256 V 3.453091 5.830780 257 V 3.484075 6.033284 258 V 3.490251 5.812441 259 V 3.499432 5.852432 260 V 3.507369 5.897888 261 V 3.525824 5.826412 262 V 3.548741 5.901177 263 V 3.558317 5.605136 264 V 3.578076 6.060556 265 V 3.599287 6.110284 266 V 3.599575 5.883335 267 V 3.609000 5.612128 268 V 3.628001 5.868580 269 V 3.640729 6.276802 270 V 3.645677 5.508962 271 V 3.650220 6.036979 272 V 3.659857 6.022099 273 V 3.667327 5.888673 274 V 3.676198 5.780879 275 V 3.696249 5.479612 276 V 3.712374 6.241211 277 V 3.719920 6.116032 278 V 3.755508 5.634355 279 V 3.755970 5.888915 280 V 3.766885 5.879447 281 V 3.781101 5.879457 282 V 3.785011 6.294353 283 V 3.802483 5.823099 284 V 3.809727 6.038268 285 V 3.834190 6.169466 286 V 3.853444 6.794728 287 V 3.853477 6.029988 288 V 3.879006 5.962032 289 V 3.899818 5.941334 290 V 3.914069 5.914448 291 V 3.930075 6.049525 292 V 3.959407 5.881702 293 V 4.012152 6.094292 294 V 4.021350 5.789528 295 V 4.028109 5.995209 296 V 4.096247 5.867465 297 V 4.151910 6.163886 298 V 4.196668 6.434757 299 V 4.204229 6.199221 300 V 4.249998 6.190810 301 V 4.276947 6.407581 302 V 4.307601 6.581097 303 V 4.421747 7.007013 304 V 4.485876 7.302570 305 V 4.603711 6.944157 306 V 4.678144 7.185233 307 V 4.731929 7.461270 308 V 4.860811 7.593192 309 V 5.002770 8.962352 310 V 5.028685 10.443765 311 V 5.064201 11.722708 312 V 5.089923 10.903558 313 V 5.124684 8.672555 314 V 5.206807 11.626633 315 V 5.288228 11.793659 316 V 5.479032 11.911417 317 V 5.845179 11.988585 318 V 6.134673 12.349243 319 V 6.250549 12.447421 320 V 6.863262 10.185635 321 V 6.888320 10.204194 322 V 6.944697 10.257854 323 V 6.958915 10.301099 324 V 6.993657 10.341148 325 V 7.085140 10.465803 326 V 7.108783 10.439711 327 V 7.192351 10.504659 328 V 7.211111 10.520574 329 V 7.232717 10.585311 330 V 7.243083 10.587195 331 V 7.265349 10.628580 332 V 7.353440 10.651635 333 V 7.570586 11.001244 334 V 7.572496 10.911373 335 V 23.851775 60.294530 336 V 23.952216 60.295171 337 V 24.012160 60.370834 338 V 24.071963 60.361704 339 V 24.112635 60.353826 340 V 24.147400 60.397135 341 V 24.174509 60.393983 342 V 24.198236 60.424385 343 V 24.262116 60.459197 344 V 24.307690 60.454135 345 V 50.085222 123.702503 346 V 50.146845 123.668601 347 V 50.181079 123.670228 Total kinetic energy from orbitals= 6.091380393716D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.582 0.000 159.330 -8.515 0.000 130.900 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971934 0.002855970 -0.003869119 2 6 0.003220814 0.003260117 0.001756807 3 6 0.003220718 -0.003260461 0.001756751 4 6 0.001971877 -0.002855743 -0.003869144 5 1 0.000134374 0.000076392 0.000119180 6 1 0.000138600 0.000313743 0.000046062 7 1 0.000138570 -0.000313785 0.000046056 8 1 0.000134376 -0.000076438 0.000119144 9 6 -0.004240005 0.003389323 0.003248130 10 1 0.000137669 0.000051063 -0.000231971 11 6 -0.004240448 -0.003389447 0.003248013 12 1 0.000137913 -0.000050900 -0.000231667 13 6 0.005250245 0.000255308 0.004839595 14 6 0.005250389 -0.000255347 0.004839543 15 8 -0.003435457 -0.008836443 -0.001543452 16 8 -0.003435229 0.008836481 -0.001543475 17 8 -0.006184542 0.000000083 -0.005167643 18 6 0.001712366 0.000000078 0.002416026 19 6 -0.001642980 -0.000000021 -0.004763965 20 1 -0.000120607 -0.000600071 -0.000607438 21 1 -0.000120576 0.000600097 -0.000607432 ------------------------------------------------------------------- Cartesian Forces: Max 0.008836481 RMS 0.003007798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009602202 RMS 0.001245646 Search for a saddle point. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01670 0.00045 0.00158 0.00479 0.00525 Eigenvalues --- 0.00533 0.00598 0.00709 0.00733 0.00819 Eigenvalues --- 0.00940 0.00998 0.01146 0.01156 0.01519 Eigenvalues --- 0.01684 0.01959 0.02016 0.02034 0.02158 Eigenvalues --- 0.02280 0.02390 0.02428 0.02900 0.03018 Eigenvalues --- 0.03413 0.03789 0.04209 0.05107 0.07223 Eigenvalues --- 0.08250 0.09624 0.10056 0.10215 0.10611 Eigenvalues --- 0.12242 0.12527 0.13982 0.14202 0.16670 Eigenvalues --- 0.21139 0.21500 0.22586 0.25105 0.26631 Eigenvalues --- 0.26749 0.27429 0.28015 0.30763 0.36461 Eigenvalues --- 0.36614 0.36629 0.36636 0.38569 0.62036 Eigenvalues --- 0.90293 0.91787 Eigenvectors required to have negative eigenvalues: R16 R3 R20 R21 R18 1 -0.33056 -0.32957 -0.22975 -0.22853 -0.17839 R5 R4 R17 R25 R28 1 -0.17755 -0.16944 -0.16814 -0.15126 -0.15083 RFO step: Lambda0=4.491396742D-04 Lambda=-1.33697789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01840149 RMS(Int)= 0.00021773 Iteration 2 RMS(Cart)= 0.00022210 RMS(Int)= 0.00013818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66896 -0.00196 0.00000 -0.02329 -0.02340 2.64556 R2 2.04258 0.00056 0.00000 0.00051 0.00054 2.04312 R3 4.10033 -0.00109 0.00000 0.04312 0.04312 4.14345 R4 4.78640 -0.00051 0.00000 0.01614 0.01615 4.80255 R5 5.38262 -0.00115 0.00000 -0.02487 -0.02523 5.35739 R6 2.78588 -0.00233 0.00000 -0.00685 -0.00674 2.77914 R7 2.62259 -0.00290 0.00000 0.00399 0.00371 2.62629 R8 2.04316 -0.00019 0.00000 -0.00029 -0.00029 2.04287 R9 5.18012 -0.00158 0.00000 0.00091 0.00105 5.18116 R10 5.27261 -0.00068 0.00000 -0.00828 -0.00813 5.26448 R11 2.66896 -0.00196 0.00000 -0.02330 -0.02341 2.64555 R12 2.04316 -0.00019 0.00000 -0.00029 -0.00029 2.04287 R13 5.18012 -0.00158 0.00000 0.00101 0.00115 5.18127 R14 5.27260 -0.00069 0.00000 -0.00829 -0.00814 5.26447 R15 2.04258 0.00056 0.00000 0.00051 0.00054 2.04312 R16 4.10036 -0.00109 0.00000 0.04328 0.04328 4.14364 R17 4.78642 -0.00051 0.00000 0.01618 0.01619 4.80261 R18 5.38264 -0.00115 0.00000 -0.02474 -0.02511 5.35753 R19 2.78588 -0.00233 0.00000 -0.00686 -0.00675 2.77913 R20 5.01186 -0.00047 0.00000 0.02120 0.02111 5.03297 R21 5.01183 -0.00046 0.00000 0.02104 0.02096 5.03279 R22 2.03636 0.00034 0.00000 -0.00076 -0.00080 2.03556 R23 2.66395 -0.00557 0.00000 -0.03015 -0.03002 2.63394 R24 2.79604 -0.00074 0.00000 -0.00013 0.00025 2.79629 R25 4.94968 -0.00226 0.00000 -0.00508 -0.00495 4.94473 R26 2.03636 0.00034 0.00000 -0.00077 -0.00080 2.03556 R27 2.79603 -0.00074 0.00000 -0.00015 0.00024 2.79627 R28 4.94969 -0.00226 0.00000 -0.00505 -0.00492 4.94477 R29 2.25519 -0.00960 0.00000 -0.00808 -0.00808 2.24711 R30 2.64039 -0.00688 0.00000 -0.02635 -0.02663 2.61377 R31 2.25519 -0.00960 0.00000 -0.00808 -0.00808 2.24711 R32 2.64040 -0.00688 0.00000 -0.02634 -0.02661 2.61378 R33 2.51457 -0.00622 0.00000 -0.00820 -0.00820 2.50637 R34 2.04629 0.00020 0.00000 0.00058 0.00058 2.04687 R35 2.04629 0.00020 0.00000 0.00058 0.00058 2.04687 A1 2.18442 -0.00007 0.00000 0.00866 0.00847 2.19288 A2 2.23872 0.00022 0.00000 -0.00439 -0.00450 2.23422 A3 1.84621 0.00034 0.00000 0.00502 0.00477 1.85098 A4 1.64771 0.00004 0.00000 -0.01430 -0.01425 1.63346 A5 1.47657 0.00041 0.00000 -0.01095 -0.01079 1.46577 A6 2.15769 -0.00043 0.00000 0.00373 0.00336 2.16105 A7 0.83713 0.00021 0.00000 0.00420 0.00411 0.84124 A8 1.99042 0.00014 0.00000 -0.01539 -0.01543 1.97499 A9 1.41909 -0.00057 0.00000 -0.02156 -0.02150 1.39759 A10 1.90062 -0.00013 0.00000 0.00205 0.00207 1.90269 A11 2.18300 -0.00006 0.00000 0.00049 0.00055 2.18355 A12 2.19193 0.00017 0.00000 -0.00226 -0.00234 2.18959 A13 1.57479 -0.00026 0.00000 -0.00328 -0.00324 1.57156 A14 1.80429 -0.00017 0.00000 0.00170 0.00167 1.80596 A15 2.03425 0.00004 0.00000 -0.00595 -0.00603 2.02822 A16 1.64340 -0.00010 0.00000 -0.00670 -0.00668 1.63671 A17 1.90062 -0.00013 0.00000 0.00204 0.00207 1.90269 A18 2.19193 0.00017 0.00000 -0.00225 -0.00234 2.18959 A19 1.57479 -0.00026 0.00000 -0.00332 -0.00327 1.57151 A20 1.80428 -0.00017 0.00000 0.00166 0.00163 1.80591 A21 2.18300 -0.00006 0.00000 0.00050 0.00055 2.18355 A22 2.03425 0.00004 0.00000 -0.00592 -0.00601 2.02824 A23 1.64340 -0.00010 0.00000 -0.00668 -0.00666 1.63674 A24 2.18442 -0.00008 0.00000 0.00866 0.00847 2.19289 A25 2.23871 0.00022 0.00000 -0.00442 -0.00454 2.23417 A26 1.84621 0.00035 0.00000 0.00503 0.00478 1.85099 A27 1.64771 0.00004 0.00000 -0.01430 -0.01424 1.63347 A28 1.47656 0.00041 0.00000 -0.01093 -0.01078 1.46579 A29 2.15769 -0.00043 0.00000 0.00374 0.00337 2.16106 A30 0.83712 0.00022 0.00000 0.00419 0.00410 0.84122 A31 1.99041 0.00014 0.00000 -0.01543 -0.01548 1.97493 A32 1.41909 -0.00057 0.00000 -0.02160 -0.02154 1.39755 A33 1.77805 0.00015 0.00000 0.00146 0.00139 1.77945 A34 0.84719 -0.00011 0.00000 -0.00432 -0.00440 0.84279 A35 1.56680 0.00026 0.00000 0.00331 0.00327 1.57008 A36 2.29721 -0.00015 0.00000 -0.03416 -0.03422 2.26299 A37 0.88678 -0.00027 0.00000 -0.00309 -0.00321 0.88357 A38 1.53742 0.00008 0.00000 -0.01579 -0.01568 1.52174 A39 2.16090 0.00027 0.00000 0.00092 0.00084 2.16173 A40 1.50437 0.00025 0.00000 -0.02499 -0.02490 1.47946 A41 0.88599 -0.00022 0.00000 -0.00197 -0.00205 0.88394 A42 2.20052 0.00006 0.00000 0.01471 0.01460 2.21512 A43 2.06639 0.00052 0.00000 0.00965 0.00907 2.07546 A44 2.26454 0.00001 0.00000 -0.01143 -0.01155 2.25299 A45 1.86822 -0.00084 0.00000 -0.00191 -0.00208 1.86614 A46 1.56661 -0.00040 0.00000 -0.03115 -0.03113 1.53549 A47 0.84719 -0.00011 0.00000 -0.00435 -0.00442 0.84277 A48 1.56680 0.00026 0.00000 0.00328 0.00324 1.57004 A49 2.29720 -0.00015 0.00000 -0.03418 -0.03423 2.26297 A50 0.88678 -0.00027 0.00000 -0.00310 -0.00322 0.88355 A51 1.77804 0.00015 0.00000 0.00143 0.00136 1.77940 A52 2.16089 0.00027 0.00000 0.00087 0.00079 2.16168 A53 1.53743 0.00009 0.00000 -0.01584 -0.01573 1.52169 A54 1.50436 0.00025 0.00000 -0.02498 -0.02489 1.47947 A55 0.88598 -0.00022 0.00000 -0.00199 -0.00207 0.88391 A56 2.20052 0.00005 0.00000 0.01472 0.01462 2.21513 A57 1.86822 -0.00084 0.00000 -0.00189 -0.00207 1.86616 A58 2.06640 0.00053 0.00000 0.00969 0.00910 2.07549 A59 2.26454 0.00001 0.00000 -0.01149 -0.01161 2.25292 A60 1.56662 -0.00040 0.00000 -0.03116 -0.03113 1.53548 A61 1.87602 -0.00017 0.00000 -0.01908 -0.01913 1.85688 A62 1.93523 0.00030 0.00000 -0.00006 -0.00006 1.93517 A63 2.27410 -0.00047 0.00000 -0.00364 -0.00355 2.27055 A64 1.88792 0.00059 0.00000 0.00234 0.00244 1.89036 A65 2.12106 -0.00011 0.00000 0.00128 0.00109 2.12214 A66 1.87602 -0.00017 0.00000 -0.01908 -0.01914 1.85688 A67 1.93522 0.00030 0.00000 -0.00007 -0.00007 1.93515 A68 2.27410 -0.00047 0.00000 -0.00363 -0.00354 2.27056 A69 1.88792 0.00059 0.00000 0.00233 0.00243 1.89036 A70 2.12106 -0.00011 0.00000 0.00127 0.00108 2.12214 A71 1.90475 0.00048 0.00000 0.00165 0.00159 1.90634 A72 1.79246 -0.00068 0.00000 0.00571 0.00545 1.79791 A73 1.43052 -0.00057 0.00000 0.01082 0.01084 1.44137 A74 2.24520 0.00034 0.00000 -0.00275 -0.00264 2.24256 A75 1.43053 -0.00057 0.00000 0.01085 0.01088 1.44142 A76 2.24520 0.00034 0.00000 -0.00275 -0.00264 2.24256 A77 2.18480 -0.00013 0.00000 -0.02745 -0.02764 2.15716 A78 2.18481 -0.00013 0.00000 -0.02746 -0.02764 2.15716 A79 2.11746 -0.00056 0.00000 -0.00402 -0.00402 2.11344 A80 2.11746 -0.00056 0.00000 -0.00402 -0.00402 2.11344 A81 2.04824 0.00113 0.00000 0.00807 0.00806 2.05630 D1 2.99997 -0.00011 0.00000 0.01781 0.01792 3.01789 D2 -0.26819 -0.00025 0.00000 0.02000 0.02011 -0.24808 D3 -1.29102 0.00075 0.00000 0.00448 0.00447 -1.28655 D4 1.72401 0.00061 0.00000 0.00666 0.00667 1.73068 D5 0.30268 0.00034 0.00000 -0.02107 -0.02113 0.28155 D6 -2.96547 0.00020 0.00000 -0.01888 -0.01894 -2.98441 D7 -2.27066 -0.00052 0.00000 -0.01709 -0.01701 -2.28766 D8 1.65652 -0.00047 0.00000 -0.00247 -0.00242 1.65410 D9 0.02383 -0.00010 0.00000 -0.01813 -0.01812 0.00571 D10 -2.33218 -0.00004 0.00000 -0.00351 -0.00353 -2.33571 D11 -1.73723 0.00030 0.00000 -0.00761 -0.00754 -1.74477 D12 2.18995 0.00035 0.00000 0.00701 0.00704 2.19699 D13 2.20986 -0.00052 0.00000 -0.00666 -0.00651 2.20336 D14 -0.14614 -0.00046 0.00000 0.00796 0.00808 -0.13807 D15 -0.46849 -0.00035 0.00000 0.03270 0.03282 -0.43567 D16 -1.38108 -0.00068 0.00000 0.01197 0.01204 -1.36905 D17 2.64709 -0.00013 0.00000 0.04080 0.04094 2.68803 D18 3.10879 -0.00003 0.00000 -0.00701 -0.00696 3.10183 D19 2.19620 -0.00035 0.00000 -0.02773 -0.02775 2.16846 D20 -0.05881 0.00020 0.00000 0.00110 0.00116 -0.05766 D21 1.12895 0.00012 0.00000 0.02467 0.02466 1.15360 D22 0.21636 -0.00020 0.00000 0.00395 0.00387 0.22023 D23 -2.03866 0.00034 0.00000 0.03278 0.03277 -2.00589 D24 1.75570 -0.00026 0.00000 0.02310 0.02317 1.77887 D25 0.84311 -0.00058 0.00000 0.00238 0.00238 0.84549 D26 -1.41190 -0.00003 0.00000 0.03121 0.03128 -1.38062 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 3.01422 -0.00016 0.00000 0.00245 0.00246 3.01668 D29 0.85796 -0.00007 0.00000 0.01420 0.01427 0.87224 D30 1.17846 0.00004 0.00000 0.01083 0.01086 1.18932 D31 -3.01422 0.00016 0.00000 -0.00246 -0.00248 -3.01670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.15625 0.00009 0.00000 0.01175 0.01181 -2.14445 D34 -1.83576 0.00020 0.00000 0.00838 0.00840 -1.82736 D35 -0.85796 0.00007 0.00000 -0.01421 -0.01428 -0.87224 D36 2.15626 -0.00009 0.00000 -0.01175 -0.01180 2.14446 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D38 0.32050 0.00011 0.00000 -0.00337 -0.00340 0.31709 D39 -1.17845 -0.00004 0.00000 -0.01084 -0.01088 -1.18933 D40 1.83577 -0.00020 0.00000 -0.00838 -0.00840 1.82737 D41 -0.32049 -0.00011 0.00000 0.00337 0.00341 -0.31708 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.41287 0.00021 0.00000 0.00141 0.00141 2.41428 D44 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D45 1.96976 -0.00097 0.00000 -0.01212 -0.01190 1.95786 D46 1.21966 0.00030 0.00000 0.00003 0.00001 1.21967 D47 -1.58853 0.00026 0.00000 -0.00605 -0.00608 -1.59461 D48 2.28178 0.00005 0.00000 -0.00748 -0.00750 2.27429 D49 -2.03163 -0.00092 0.00000 -0.01959 -0.01939 -2.05102 D50 -2.78173 0.00035 0.00000 -0.00744 -0.00748 -2.78921 D51 0.85915 -0.00003 0.00000 0.01825 0.01822 0.87737 D52 -2.99998 0.00011 0.00000 -0.01786 -0.01796 -3.01794 D53 1.29102 -0.00074 0.00000 -0.00452 -0.00452 1.28650 D54 -0.30268 -0.00034 0.00000 0.02108 0.02115 -0.28153 D55 0.26818 0.00025 0.00000 -0.02005 -0.02016 0.24802 D56 -1.72401 -0.00061 0.00000 -0.00671 -0.00672 -1.73073 D57 2.96548 -0.00020 0.00000 0.01889 0.01895 2.98442 D58 -2.41287 -0.00021 0.00000 -0.00143 -0.00142 -2.41429 D59 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D60 -1.96978 0.00097 0.00000 0.01212 0.01190 -1.95788 D61 -1.21967 -0.00030 0.00000 -0.00005 -0.00003 -1.21970 D62 1.58853 -0.00026 0.00000 0.00606 0.00608 1.59461 D63 -2.28180 -0.00005 0.00000 0.00748 0.00750 -2.27430 D64 2.03162 0.00092 0.00000 0.01960 0.01941 2.05103 D65 2.78173 -0.00035 0.00000 0.00744 0.00748 2.78921 D66 2.09749 -0.00004 0.00000 -0.01397 -0.01390 2.08360 D67 2.27064 0.00051 0.00000 0.01712 0.01704 2.28768 D68 -1.65654 0.00046 0.00000 0.00248 0.00244 -1.65410 D69 -0.02384 0.00010 0.00000 0.01815 0.01814 -0.00570 D70 2.33217 0.00005 0.00000 0.00351 0.00354 2.33570 D71 1.73723 -0.00029 0.00000 0.00762 0.00755 1.74479 D72 -2.18995 -0.00035 0.00000 -0.00701 -0.00705 -2.19700 D73 -2.20988 0.00052 0.00000 0.00667 0.00651 -2.20336 D74 0.14613 0.00047 0.00000 -0.00797 -0.00808 0.13804 D75 0.46849 0.00036 0.00000 -0.03270 -0.03283 0.43567 D76 1.38108 0.00068 0.00000 -0.01202 -0.01208 1.36900 D77 -2.64709 0.00013 0.00000 -0.04080 -0.04094 -2.68803 D78 -3.10879 0.00003 0.00000 0.00706 0.00702 -3.10177 D79 -2.19620 0.00035 0.00000 0.02774 0.02776 -2.16844 D80 0.05882 -0.00020 0.00000 -0.00104 -0.00110 0.05772 D81 -1.12893 -0.00012 0.00000 -0.02465 -0.02463 -1.15357 D82 -0.21635 0.00020 0.00000 -0.00397 -0.00389 -0.22023 D83 2.03867 -0.00034 0.00000 -0.03275 -0.03275 2.00592 D84 -1.75570 0.00026 0.00000 -0.02306 -0.02312 -1.77882 D85 -0.84311 0.00058 0.00000 -0.00238 -0.00238 -0.84549 D86 1.41191 0.00003 0.00000 -0.03117 -0.03124 1.38067 D87 -0.49617 0.00025 0.00000 0.00399 0.00406 -0.49211 D88 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 0.14811 0.00013 0.00000 0.00035 0.00034 0.14845 D90 -1.87639 -0.00037 0.00000 0.00938 0.00947 -1.86692 D91 1.84092 -0.00005 0.00000 -0.03226 -0.03223 1.80868 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D93 0.49618 -0.00025 0.00000 -0.00400 -0.00407 0.49211 D94 0.64429 -0.00012 0.00000 -0.00363 -0.00372 0.64057 D95 -1.38022 -0.00062 0.00000 0.00540 0.00542 -1.37480 D96 2.33709 -0.00030 0.00000 -0.03625 -0.03629 2.30080 D97 -0.64428 0.00012 0.00000 0.00361 0.00370 -0.64058 D98 -0.14810 -0.00013 0.00000 -0.00039 -0.00038 -0.14848 D99 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D100 -2.02450 -0.00050 0.00000 0.00900 0.00911 -2.01539 D101 1.69281 -0.00018 0.00000 -0.03264 -0.03260 1.66021 D102 1.38024 0.00062 0.00000 -0.00529 -0.00532 1.37492 D103 1.87641 0.00038 0.00000 -0.00930 -0.00939 1.86703 D104 2.02452 0.00050 0.00000 -0.00893 -0.00904 2.01548 D105 0.00001 0.00000 0.00000 0.00010 0.00010 0.00011 D106 -2.56586 0.00032 0.00000 -0.04155 -0.04161 -2.60747 D107 -2.33709 0.00030 0.00000 0.03624 0.03628 -2.30082 D108 -1.84091 0.00005 0.00000 0.03223 0.03220 -1.80871 D109 -1.69280 0.00018 0.00000 0.03260 0.03255 -1.66025 D110 2.56587 -0.00032 0.00000 0.04163 0.04169 2.60756 D111 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D112 1.35518 0.00067 0.00000 0.00289 0.00261 1.35779 D113 -1.77065 0.00063 0.00000 0.00496 0.00465 -1.76600 D114 1.02731 -0.00015 0.00000 -0.00608 -0.00624 1.02108 D115 -2.09851 -0.00018 0.00000 -0.00401 -0.00420 -2.10271 D116 -0.46943 -0.00032 0.00000 0.02665 0.02676 -0.44267 D117 2.68792 -0.00035 0.00000 0.02872 0.02880 2.71673 D118 -3.08719 0.00011 0.00000 -0.01349 -0.01344 -3.10063 D119 0.07016 0.00007 0.00000 -0.01142 -0.01140 0.05877 D120 1.91184 -0.00032 0.00000 -0.00671 -0.00660 1.90525 D121 -1.21398 -0.00036 0.00000 -0.00464 -0.00455 -1.21854 D122 -1.25645 0.00026 0.00000 0.00356 0.00353 -1.25292 D123 2.71900 0.00034 0.00000 0.01053 0.01023 2.72923 D124 -2.37488 0.00016 0.00000 0.00698 0.00695 -2.36793 D125 1.60057 0.00025 0.00000 0.01395 0.01365 1.61423 D126 -1.63005 -0.00013 0.00000 -0.01220 -0.01190 -1.64195 D127 2.34540 -0.00004 0.00000 -0.00523 -0.00520 2.34020 D128 2.41989 -0.00047 0.00000 0.01389 0.01375 2.43364 D129 0.11216 -0.00039 0.00000 0.02087 0.02045 0.13261 D130 -1.35518 -0.00067 0.00000 -0.00290 -0.00263 -1.35780 D131 1.77065 -0.00063 0.00000 -0.00497 -0.00466 1.76599 D132 -1.02733 0.00014 0.00000 0.00606 0.00623 -1.02110 D133 2.09850 0.00018 0.00000 0.00400 0.00419 2.10269 D134 3.08720 -0.00011 0.00000 0.01352 0.01347 3.10066 D135 -0.07016 -0.00007 0.00000 0.01145 0.01143 -0.05873 D136 0.46942 0.00032 0.00000 -0.02672 -0.02683 0.44259 D137 -2.68793 0.00036 0.00000 -0.02878 -0.02887 -2.71680 D138 -1.91185 0.00032 0.00000 0.00671 0.00660 -1.90525 D139 1.21397 0.00036 0.00000 0.00465 0.00456 1.21854 D140 1.25645 -0.00025 0.00000 -0.00354 -0.00351 1.25294 D141 -2.71900 -0.00034 0.00000 -0.01055 -0.01025 -2.72925 D142 2.37488 -0.00016 0.00000 -0.00697 -0.00695 2.36793 D143 -1.60057 -0.00024 0.00000 -0.01398 -0.01369 -1.61426 D144 1.63003 0.00012 0.00000 0.01223 0.01193 1.64196 D145 -2.34542 0.00003 0.00000 0.00522 0.00519 -2.34023 D146 -2.41990 0.00047 0.00000 -0.01387 -0.01372 -2.43362 D147 -0.11217 0.00039 0.00000 -0.02088 -0.02046 -0.13263 D148 -1.01481 -0.00026 0.00000 -0.00708 -0.00720 -1.02201 D149 -0.11587 -0.00019 0.00000 0.01873 0.01871 -0.09716 D150 3.03983 -0.00022 0.00000 0.02064 0.02060 3.06042 D151 1.01481 0.00026 0.00000 0.00708 0.00720 1.02202 D152 0.11587 0.00019 0.00000 -0.01874 -0.01873 0.09715 D153 -3.03983 0.00022 0.00000 -0.02065 -0.02061 -3.06043 D154 0.01240 -0.00007 0.00000 -0.00225 -0.00224 0.01016 D155 -3.12150 -0.00019 0.00000 -0.00799 -0.00798 -3.12948 D156 3.12150 0.00019 0.00000 0.00799 0.00798 3.12948 D157 -0.01240 0.00007 0.00000 0.00225 0.00224 -0.01016 D158 -1.23914 -0.00054 0.00000 -0.00743 -0.00713 -1.24627 D159 1.91015 -0.00066 0.00000 -0.01317 -0.01287 1.89728 D160 -1.91014 0.00066 0.00000 0.01324 0.01294 -1.89720 D161 1.23915 0.00054 0.00000 0.00750 0.00720 1.24635 Item Value Threshold Converged? Maximum Force 0.009602 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.102901 0.001800 NO RMS Displacement 0.018415 0.001200 NO Predicted change in Energy=-4.629819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401775 -1.151024 0.271499 2 6 0 -2.458604 -0.694855 -0.525332 3 6 0 -2.458611 0.694919 -0.525314 4 6 0 -1.401798 1.151076 0.271540 5 1 0 -3.090200 -1.321911 -1.138956 6 1 0 -1.218283 2.180695 0.545653 7 1 0 -1.218280 -2.180647 0.545613 8 1 0 -3.090211 1.321984 -1.138924 9 6 0 0.213320 -0.696917 -1.140179 10 1 0 -0.139487 -1.343930 -1.925801 11 6 0 0.213362 0.696902 -1.140197 12 1 0 -0.139486 1.343925 -1.925790 13 6 0 1.369917 -1.127644 -0.323866 14 6 0 1.369955 1.127600 -0.323880 15 8 0 1.773893 2.220064 -0.084375 16 8 0 1.773813 -2.220124 -0.084363 17 8 0 1.976842 -0.000034 0.198848 18 6 0 -0.977958 0.000020 1.082866 19 6 0 -0.380388 0.000004 2.266932 20 1 0 -0.129176 -0.927559 2.766681 21 1 0 -0.129196 0.927556 2.766714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399971 0.000000 3 C 2.271413 1.389774 0.000000 4 C 2.302100 2.271410 1.399967 0.000000 5 H 2.206664 1.081040 2.200697 3.309964 0.000000 6 H 3.348011 3.309711 2.211993 1.081171 4.313957 7 H 1.081172 2.211992 3.309711 3.348010 2.660693 8 H 3.309967 2.200696 1.081040 2.206662 2.643896 9 C 2.192619 2.741754 3.074813 2.831366 3.362121 10 H 2.541400 2.785842 3.390664 3.556233 3.053902 11 C 2.831322 3.074809 2.741811 2.192720 3.871580 12 H 3.556152 3.390606 2.785835 2.541433 4.053702 13 C 2.835009 3.858169 4.244990 3.637235 4.538144 14 C 3.637181 4.244972 3.858200 2.835083 5.153391 15 O 4.644970 5.158025 4.520463 3.369633 6.108774 16 O 3.369565 4.520426 5.158035 4.645015 5.057427 17 O 3.570029 4.547570 4.547594 3.570091 5.404812 18 C 1.470659 2.293788 2.293787 1.470653 3.338496 19 C 2.519891 3.549444 3.549445 2.519888 4.548694 20 H 2.809872 4.039522 4.346946 3.487983 4.917029 21 H 3.487986 4.346944 4.039522 2.809870 5.392764 6 7 8 9 10 6 H 0.000000 7 H 4.361342 0.000000 8 H 2.660695 4.313956 0.000000 9 C 3.629347 2.663236 3.871599 0.000000 10 H 4.437890 2.823434 4.053770 1.077173 0.000000 11 C 2.663332 3.629303 3.362191 1.393819 2.215101 12 H 2.823476 4.437819 3.053919 2.215105 2.687855 13 C 4.289515 2.926358 5.153420 1.479733 2.211623 14 C 2.926444 4.289461 4.538190 2.309331 3.309535 15 O 3.058039 5.358753 5.057483 3.472591 4.444539 16 O 5.358802 3.057948 6.108794 2.422818 2.796306 17 O 3.883900 3.883828 5.404849 2.321346 3.286189 18 C 2.258694 2.258695 3.338496 2.616637 3.400193 19 C 2.901772 2.901765 4.548695 3.527973 4.409446 20 H 3.972451 2.772998 5.392766 3.928620 4.710930 21 H 2.773009 3.972445 4.917031 4.245002 5.213392 11 12 13 14 15 11 C 0.000000 12 H 1.077171 0.000000 13 C 2.309325 3.309548 0.000000 14 C 1.479723 2.211634 2.255243 0.000000 15 O 2.422816 2.796327 3.380488 1.189120 0.000000 16 O 3.472583 4.444548 1.189120 3.380491 4.440188 17 O 2.321341 3.286207 1.383145 1.383154 2.247274 18 C 2.616658 3.400166 2.960242 2.960248 3.723403 19 C 3.527993 4.409430 3.323762 3.323775 3.885645 20 H 4.244986 5.213351 3.440754 4.002829 4.653786 21 H 3.928677 4.710951 4.002857 3.440820 3.663473 16 17 18 19 20 16 O 0.000000 17 O 2.247271 0.000000 18 C 3.723399 3.084207 0.000000 19 C 3.885633 3.135843 1.326312 0.000000 20 H 3.663406 3.448098 2.101444 1.083158 0.000000 21 H 4.653812 3.448153 2.101444 1.083158 1.855115 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 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 1.401586 1.151051 0.244322 2 6 0 2.444146 0.694909 -0.571105 3 6 0 2.444183 -0.694865 -0.571094 4 6 0 1.401660 -1.151049 0.244350 5 1 0 3.064761 1.321982 -1.195816 6 1 0 1.223050 -2.180673 0.521665 7 1 0 1.222952 2.180669 0.521649 8 1 0 3.064830 -1.321913 -1.195798 9 6 0 -0.238248 0.696916 -1.138531 10 1 0 0.100574 1.343940 -1.930276 11 6 0 -0.238261 -0.696903 -1.138556 12 1 0 0.100632 -1.343914 -1.930278 13 6 0 -1.380215 1.127614 -0.301858 14 6 0 -1.380205 -1.127630 -0.301884 15 8 0 -1.779814 -2.220104 -0.055268 16 8 0 -1.779830 2.220084 -0.055234 17 8 0 -1.977763 -0.000011 0.231517 18 6 0 0.992231 -0.000005 1.063062 19 6 0 0.415727 -0.000009 2.257527 20 1 0 0.173385 0.927547 2.761651 21 1 0 0.173446 -0.927568 2.761674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442901 0.8690862 0.7232346 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 793.5333759311 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 793.5172457508 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424073988 A.U. after 14 cycles Convg = 0.9062D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641221 -0.000099621 0.000057957 2 6 -0.000262810 -0.000041955 -0.000226877 3 6 -0.000262249 0.000041563 -0.000226685 4 6 0.000642030 0.000098618 0.000057356 5 1 0.000011512 0.000001729 -0.000017731 6 1 0.000022782 -0.000002227 -0.000050802 7 1 0.000022658 0.000002579 -0.000051058 8 1 0.000011526 -0.000001482 -0.000017730 9 6 -0.000214725 -0.000433369 0.000214861 10 1 -0.000010905 -0.000038979 -0.000010573 11 6 -0.000218935 0.000433759 0.000215784 12 1 -0.000008554 0.000039566 -0.000012011 13 6 -0.000270706 -0.000341108 -0.000071368 14 6 -0.000270657 0.000340684 -0.000071423 15 8 -0.000005894 0.000116057 0.000025087 16 8 -0.000005788 -0.000116125 0.000025259 17 8 0.000530710 0.000000450 0.000006947 18 6 -0.000412447 -0.000000081 0.000167163 19 6 0.000014488 -0.000000037 -0.000001329 20 1 0.000023391 -0.000006762 -0.000006420 21 1 0.000023352 0.000006742 -0.000006408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642030 RMS 0.000201814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000412229 RMS 0.000058034 Search for a saddle point. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01637 0.00045 0.00158 0.00466 0.00526 Eigenvalues --- 0.00533 0.00596 0.00709 0.00733 0.00819 Eigenvalues --- 0.00939 0.01023 0.01147 0.01156 0.01519 Eigenvalues --- 0.01684 0.01973 0.02012 0.02032 0.02158 Eigenvalues --- 0.02281 0.02417 0.02429 0.02899 0.03018 Eigenvalues --- 0.03412 0.03788 0.04207 0.05106 0.07222 Eigenvalues --- 0.08247 0.09623 0.10053 0.10227 0.10611 Eigenvalues --- 0.12241 0.12523 0.14000 0.14199 0.16671 Eigenvalues --- 0.21135 0.21547 0.22584 0.25102 0.26630 Eigenvalues --- 0.26787 0.27426 0.28045 0.30786 0.36461 Eigenvalues --- 0.36617 0.36629 0.36636 0.38630 0.62037 Eigenvalues --- 0.90293 0.91806 Eigenvectors required to have negative eigenvalues: R16 R3 R20 R21 R18 1 -0.33085 -0.32990 -0.22951 -0.22833 -0.18097 R5 R4 R17 R25 R28 1 -0.18015 -0.16878 -0.16751 -0.15599 -0.15556 RFO step: Lambda0=5.343696635D-06 Lambda=-9.10905572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123161 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 0.00027 0.00000 -0.00017 -0.00017 2.64539 R2 2.04312 0.00001 0.00000 -0.00009 -0.00009 2.04303 R3 4.14345 -0.00010 0.00000 0.00586 0.00586 4.14931 R4 4.80255 -0.00004 0.00000 0.00004 0.00004 4.80259 R5 5.35739 -0.00006 0.00000 0.00401 0.00401 5.36140 R6 2.77914 0.00009 0.00000 -0.00026 -0.00026 2.77888 R7 2.62629 0.00007 0.00000 0.00120 0.00120 2.62749 R8 2.04287 0.00000 0.00000 0.00001 0.00001 2.04288 R9 5.18116 0.00002 0.00000 0.00083 0.00083 5.18200 R10 5.26448 0.00000 0.00000 -0.00494 -0.00494 5.25954 R11 2.64555 0.00027 0.00000 -0.00014 -0.00014 2.64541 R12 2.04287 0.00000 0.00000 0.00001 0.00001 2.04288 R13 5.18127 0.00002 0.00000 0.00050 0.00050 5.18177 R14 5.26447 0.00000 0.00000 -0.00504 -0.00504 5.25942 R15 2.04312 0.00001 0.00000 -0.00009 -0.00009 2.04303 R16 4.14364 -0.00010 0.00000 0.00523 0.00523 4.14887 R17 4.80261 -0.00004 0.00000 -0.00032 -0.00032 4.80229 R18 5.35753 -0.00006 0.00000 0.00354 0.00354 5.36107 R19 2.77913 0.00009 0.00000 -0.00022 -0.00022 2.77891 R20 5.03297 -0.00008 0.00000 0.00200 0.00200 5.03496 R21 5.03279 -0.00008 0.00000 0.00259 0.00259 5.03538 R22 2.03556 0.00004 0.00000 -0.00001 -0.00001 2.03556 R23 2.63394 0.00041 0.00000 -0.00063 -0.00064 2.63330 R24 2.79629 0.00003 0.00000 -0.00035 -0.00036 2.79593 R25 4.94473 0.00006 0.00000 0.00480 0.00480 4.94952 R26 2.03556 0.00004 0.00000 0.00000 0.00000 2.03556 R27 2.79627 0.00003 0.00000 -0.00030 -0.00030 2.79597 R28 4.94477 0.00006 0.00000 0.00465 0.00465 4.94942 R29 2.24711 0.00011 0.00000 0.00005 0.00005 2.24716 R30 2.61377 0.00039 0.00000 0.00149 0.00150 2.61526 R31 2.24711 0.00011 0.00000 0.00005 0.00005 2.24716 R32 2.61378 0.00038 0.00000 0.00144 0.00144 2.61522 R33 2.50637 0.00001 0.00000 0.00021 0.00021 2.50657 R34 2.04687 0.00001 0.00000 0.00003 0.00003 2.04690 R35 2.04687 0.00001 0.00000 0.00003 0.00003 2.04690 A1 2.19288 -0.00002 0.00000 0.00047 0.00047 2.19335 A2 2.23422 -0.00001 0.00000 -0.00243 -0.00243 2.23179 A3 1.85098 -0.00004 0.00000 0.00022 0.00022 1.85121 A4 1.63346 -0.00001 0.00000 -0.00178 -0.00178 1.63168 A5 1.46577 -0.00001 0.00000 -0.00128 -0.00128 1.46449 A6 2.16105 0.00005 0.00000 0.00089 0.00089 2.16194 A7 0.84124 0.00001 0.00000 -0.00048 -0.00048 0.84076 A8 1.97499 0.00005 0.00000 0.00015 0.00015 1.97514 A9 1.39759 0.00007 0.00000 0.00059 0.00058 1.39818 A10 1.90269 0.00000 0.00000 -0.00004 -0.00004 1.90265 A11 2.18355 0.00001 0.00000 0.00016 0.00016 2.18371 A12 2.18959 -0.00001 0.00000 -0.00022 -0.00022 2.18937 A13 1.57156 0.00003 0.00000 -0.00024 -0.00025 1.57131 A14 1.80596 0.00004 0.00000 0.00036 0.00035 1.80631 A15 2.02822 0.00000 0.00000 -0.00193 -0.00193 2.02629 A16 1.63671 -0.00001 0.00000 -0.00217 -0.00217 1.63454 A17 1.90269 0.00000 0.00000 -0.00005 -0.00005 1.90265 A18 2.18959 -0.00001 0.00000 -0.00021 -0.00021 2.18938 A19 1.57151 0.00003 0.00000 -0.00011 -0.00011 1.57140 A20 1.80591 0.00004 0.00000 0.00051 0.00051 1.80642 A21 2.18355 0.00001 0.00000 0.00016 0.00016 2.18371 A22 2.02824 0.00000 0.00000 -0.00199 -0.00199 2.02625 A23 1.63674 -0.00001 0.00000 -0.00225 -0.00225 1.63449 A24 2.19289 -0.00002 0.00000 0.00044 0.00043 2.19332 A25 2.23417 -0.00001 0.00000 -0.00227 -0.00227 2.23190 A26 1.85099 -0.00004 0.00000 0.00020 0.00020 1.85119 A27 1.63347 -0.00001 0.00000 -0.00182 -0.00182 1.63165 A28 1.46579 -0.00001 0.00000 -0.00133 -0.00133 1.46446 A29 2.16106 0.00005 0.00000 0.00087 0.00086 2.16192 A30 0.84122 0.00001 0.00000 -0.00041 -0.00041 0.84082 A31 1.97493 0.00005 0.00000 0.00033 0.00033 1.97527 A32 1.39755 0.00007 0.00000 0.00071 0.00070 1.39826 A33 1.77945 -0.00001 0.00000 -0.00017 -0.00017 1.77928 A34 0.84279 0.00005 0.00000 -0.00023 -0.00023 0.84256 A35 1.57008 -0.00003 0.00000 0.00012 0.00012 1.57020 A36 2.26299 0.00006 0.00000 -0.00034 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0.00000 -0.00360 -0.00360 1.86342 D104 2.01548 0.00000 0.00000 -0.00374 -0.00374 2.01174 D105 0.00011 0.00000 0.00000 -0.00026 -0.00026 -0.00015 D106 -2.60747 0.00002 0.00000 -0.00383 -0.00383 -2.61131 D107 -2.30082 -0.00006 0.00000 0.00012 0.00012 -2.30069 D108 -1.80871 -0.00001 0.00000 0.00029 0.00029 -1.80842 D109 -1.66025 -0.00001 0.00000 0.00014 0.00014 -1.66011 D110 2.60756 -0.00002 0.00000 0.00363 0.00363 2.61119 D111 -0.00002 0.00000 0.00000 0.00005 0.00006 0.00003 D112 1.35779 -0.00003 0.00000 -0.00419 -0.00419 1.35360 D113 -1.76600 -0.00005 0.00000 -0.00474 -0.00473 -1.77073 D114 1.02108 -0.00001 0.00000 -0.00341 -0.00341 1.01767 D115 -2.10271 -0.00003 0.00000 -0.00395 -0.00395 -2.10666 D116 -0.44267 -0.00002 0.00000 0.00023 0.00023 -0.44244 D117 2.71673 -0.00004 0.00000 -0.00031 -0.00031 2.71641 D118 -3.10063 -0.00002 0.00000 -0.00365 -0.00365 -3.10428 D119 0.05877 -0.00003 0.00000 -0.00420 -0.00420 0.05457 D120 1.90525 0.00002 0.00000 -0.00400 -0.00400 1.90125 D121 -1.21854 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0.00000 0.00457 0.00457 1.22311 D140 1.25294 0.00002 0.00000 0.00026 0.00026 1.25321 D141 -2.72925 0.00001 0.00000 -0.00118 -0.00118 -2.73042 D142 2.36793 0.00006 0.00000 0.00051 0.00051 2.36844 D143 -1.61426 0.00004 0.00000 -0.00093 -0.00093 -1.61519 D144 1.64196 0.00002 0.00000 0.00110 0.00110 1.64306 D145 -2.34023 0.00001 0.00000 -0.00034 -0.00034 -2.34057 D146 -2.43362 0.00002 0.00000 -0.00032 -0.00032 -2.43394 D147 -0.13263 0.00001 0.00000 -0.00176 -0.00176 -0.13439 D148 -1.02201 0.00008 0.00000 0.00566 0.00566 -1.01634 D149 -0.09716 0.00006 0.00000 0.00692 0.00692 -0.09024 D150 3.06042 0.00004 0.00000 0.00643 0.00643 3.06685 D151 1.02202 -0.00008 0.00000 -0.00570 -0.00570 1.01631 D152 0.09715 -0.00006 0.00000 -0.00689 -0.00689 0.09026 D153 -3.06043 -0.00004 0.00000 -0.00641 -0.00641 -3.06684 D154 0.01016 -0.00002 0.00000 -0.00203 -0.00203 0.00813 D155 -3.12948 -0.00004 0.00000 -0.00220 -0.00220 -3.13168 D156 3.12948 0.00004 0.00000 0.00221 0.00221 3.13168 D157 -0.01016 0.00002 0.00000 0.00204 0.00204 -0.00812 D158 -1.24627 0.00006 0.00000 -0.00108 -0.00107 -1.24734 D159 1.89728 0.00004 0.00000 -0.00125 -0.00124 1.89604 D160 -1.89720 -0.00004 0.00000 0.00099 0.00099 -1.89621 D161 1.24635 -0.00006 0.00000 0.00082 0.00082 1.24717 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007329 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.881772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403458 -1.151291 0.273162 2 6 0 -2.458474 -0.695187 -0.525949 3 6 0 -2.458414 0.695223 -0.525984 4 6 0 -1.403323 1.151273 0.273077 5 1 0 -3.088370 -1.322048 -1.141525 6 1 0 -1.218624 2.180972 0.545913 7 1 0 -1.218785 -2.180995 0.545990 8 1 0 -3.088256 1.322109 -1.141589 9 6 0 0.213965 -0.696729 -1.140522 10 1 0 -0.141292 -1.344778 -1.924180 11 6 0 0.213926 0.696751 -1.140461 12 1 0 -0.141260 1.344819 -1.924138 13 6 0 1.369991 -1.128206 -0.324139 14 6 0 1.369978 1.128196 -0.324063 15 8 0 1.771493 2.221028 -0.082039 16 8 0 1.771538 -2.221036 -0.082162 17 8 0 1.980709 -0.000007 0.194969 18 6 0 -0.980004 -0.000012 1.084136 19 6 0 -0.379548 0.000002 2.266865 20 1 0 -0.127124 -0.927559 2.766040 21 1 0 -0.127020 0.927574 2.765967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399882 0.000000 3 C 2.271823 1.390410 0.000000 4 C 2.302564 2.271828 1.399891 0.000000 5 H 2.206677 1.081044 2.201163 3.310256 0.000000 6 H 3.348512 3.310348 2.212124 1.081125 4.314457 7 H 1.081124 2.212127 3.310353 3.348514 2.660985 8 H 3.310253 2.201164 1.081044 2.206686 2.644157 9 C 2.195719 2.742194 3.075190 2.833548 3.361017 10 H 2.541419 2.783227 3.389043 3.556815 3.049317 11 C 2.833640 3.075197 2.742077 2.195490 3.870492 12 H 3.556942 3.389106 2.783166 2.541263 4.050941 13 C 2.837132 3.858157 4.245270 3.639226 4.536813 14 C 3.639325 4.245295 3.858086 2.836955 5.152553 15 O 4.645322 5.156936 4.518548 3.368967 6.106894 16 O 3.369156 4.518647 5.156941 4.645257 5.054615 17 O 3.575494 4.550753 4.550707 3.575363 5.406438 18 C 1.470522 2.293800 2.293804 1.470535 3.338645 19 C 2.519666 3.550356 3.550355 2.519669 4.550016 20 H 2.809542 4.040592 4.348076 3.487850 4.918705 21 H 3.487844 4.348074 4.040585 2.809536 5.394338 6 7 8 9 10 6 H 0.000000 7 H 4.361966 0.000000 8 H 2.660983 4.314462 0.000000 9 C 3.630087 2.664609 3.870448 0.000000 10 H 4.437669 2.821700 4.050843 1.077170 0.000000 11 C 2.664388 3.630179 3.360875 1.393480 2.215454 12 H 2.821527 4.437787 3.049211 2.215436 2.689597 13 C 4.290521 2.926986 5.152498 1.479544 2.211563 14 C 2.926782 4.290621 4.536717 2.309399 3.310576 15 O 3.055606 5.358543 5.054489 3.472692 4.446032 16 O 5.358472 3.055849 6.106870 2.422741 2.796387 17 O 3.887873 3.888019 5.406365 2.321712 3.286654 18 C 2.259051 2.259049 3.338650 2.619175 3.400265 19 C 2.902129 2.902150 4.550013 3.528169 4.407954 20 H 3.972821 2.773346 5.394338 3.928213 4.708762 21 H 2.773310 3.972839 4.918697 4.244442 5.211648 11 12 13 14 15 11 C 0.000000 12 H 1.077172 0.000000 13 C 2.309402 3.310548 0.000000 14 C 1.479563 2.211562 2.256402 0.000000 15 O 2.422744 2.796372 3.381890 1.189147 0.000000 16 O 3.472698 4.446009 1.189147 3.381881 4.442064 17 O 2.321716 3.286628 1.383938 1.383917 2.247999 18 C 2.619118 3.400261 2.962859 2.962818 3.723401 19 C 3.528107 4.407927 3.323709 3.323638 3.882948 20 H 4.244461 5.211687 3.439596 4.002022 4.650796 21 H 3.928066 4.708650 4.002003 3.439410 3.659032 16 17 18 19 20 16 O 0.000000 17 O 2.248005 0.000000 18 C 3.723464 3.091349 0.000000 19 C 3.883055 3.140632 1.326422 0.000000 20 H 3.659271 3.451626 2.101559 1.083173 0.000000 21 H 4.650819 3.451516 2.101560 1.083173 1.855133 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 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 1.403098 1.151286 0.245873 2 6 0 2.443825 0.695205 -0.571774 3 6 0 2.443765 -0.695206 -0.571847 4 6 0 1.402963 -1.151279 0.245726 5 1 0 3.062741 1.322083 -1.198370 6 1 0 1.223115 -2.180985 0.521756 7 1 0 1.223277 2.180982 0.521951 8 1 0 3.062627 -1.322074 -1.198506 9 6 0 -0.239059 0.696762 -1.139013 10 1 0 0.102290 1.344832 -1.928811 11 6 0 -0.239019 -0.696718 -1.138991 12 1 0 0.102259 -1.344765 -1.928842 13 6 0 -1.380475 1.128215 -0.302312 14 6 0 -1.380460 -1.128187 -0.302299 15 8 0 -1.777634 -2.221026 -0.053246 16 8 0 -1.777683 2.221038 -0.053245 17 8 0 -1.981922 0.000001 0.227479 18 6 0 0.994046 -0.000016 1.064173 19 6 0 0.414590 -0.000064 2.257331 20 1 0 0.171028 0.927484 2.760916 21 1 0 0.170923 -0.927650 2.760794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435809 0.8688724 0.7229318 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 793.3609058664 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 793.3447692488 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424075246 A.U. after 10 cycles Convg = 0.5957D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030233 0.000013362 -0.000049790 2 6 0.000001460 -0.000011024 -0.000000298 3 6 0.000002724 0.000010846 0.000000483 4 6 0.000025900 -0.000012448 -0.000047632 5 1 -0.000004107 -0.000004121 0.000010187 6 1 0.000000150 -0.000001216 0.000008967 7 1 -0.000000109 0.000001072 0.000009266 8 1 -0.000004168 0.000004084 0.000010294 9 6 -0.000056174 -0.000068030 0.000027149 10 1 -0.000000446 0.000013057 -0.000010886 11 6 -0.000054227 0.000067451 0.000023136 12 1 -0.000000501 -0.000012800 -0.000009910 13 6 0.000036725 0.000053328 0.000014005 14 6 0.000036122 -0.000052788 0.000012991 15 8 -0.000005964 -0.000015810 -0.000010348 16 8 -0.000006221 0.000016041 -0.000010506 17 8 -0.000034306 -0.000001235 -0.000005519 18 6 0.000020870 0.000000483 0.000027964 19 6 0.000003459 -0.000000219 0.000001027 20 1 0.000004236 0.000000127 -0.000000256 21 1 0.000004344 -0.000000160 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068030 RMS 0.000024032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033534 RMS 0.000005332 Search for a saddle point. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01546 0.00045 0.00158 0.00453 0.00528 Eigenvalues --- 0.00533 0.00595 0.00709 0.00733 0.00819 Eigenvalues --- 0.00939 0.01021 0.01148 0.01156 0.01519 Eigenvalues --- 0.01684 0.01975 0.02014 0.02033 0.02158 Eigenvalues --- 0.02281 0.02417 0.02429 0.02899 0.03018 Eigenvalues --- 0.03412 0.03788 0.04207 0.05106 0.07222 Eigenvalues --- 0.08248 0.09626 0.10053 0.10258 0.10611 Eigenvalues --- 0.12241 0.12523 0.13999 0.14198 0.16672 Eigenvalues --- 0.21134 0.21559 0.22583 0.25107 0.26630 Eigenvalues --- 0.26793 0.27425 0.28050 0.30795 0.36461 Eigenvalues --- 0.36617 0.36629 0.36636 0.38630 0.62037 Eigenvalues --- 0.90293 0.91817 Eigenvectors required to have negative eigenvalues: R16 R3 R20 R21 R18 1 -0.33173 -0.32953 -0.23158 -0.22931 -0.18171 R5 R4 R17 R25 R28 1 -0.17992 -0.17162 -0.17113 -0.15590 -0.15574 RFO step: Lambda0=9.500667991D-08 Lambda=-7.23997846D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013501 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64539 0.00000 0.00000 -0.00016 -0.00016 2.64523 R2 2.04303 0.00001 0.00000 0.00000 0.00000 2.04303 R3 4.14931 -0.00001 0.00000 0.00010 0.00010 4.14941 R4 4.80259 -0.00001 0.00000 0.00017 0.00017 4.80276 R5 5.36140 0.00000 0.00000 -0.00012 -0.00012 5.36128 R6 2.77888 0.00001 0.00000 0.00004 0.00004 2.77893 R7 2.62749 0.00002 0.00000 0.00018 0.00018 2.62767 R8 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R9 5.18200 -0.00001 0.00000 0.00009 0.00009 5.18209 R10 5.25954 0.00000 0.00000 0.00018 0.00018 5.25972 R11 2.64541 0.00000 0.00000 -0.00022 -0.00022 2.64519 R12 2.04288 0.00000 0.00000 0.00000 0.00000 2.04288 R13 5.18177 -0.00001 0.00000 0.00083 0.00083 5.18260 R14 5.25942 0.00000 0.00000 0.00055 0.00055 5.25998 R15 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R16 4.14887 -0.00001 0.00000 0.00156 0.00156 4.15043 R17 4.80229 -0.00001 0.00000 0.00119 0.00119 4.80348 R18 5.36107 0.00000 0.00000 0.00098 0.00098 5.36205 R19 2.77891 0.00001 0.00000 -0.00004 -0.00004 2.77887 R20 5.03496 -0.00001 0.00000 0.00140 0.00140 5.03636 R21 5.03538 -0.00001 0.00000 0.00000 0.00000 5.03538 R22 2.03556 0.00000 0.00000 -0.00001 -0.00001 2.03555 R23 2.63330 0.00000 0.00000 -0.00010 -0.00010 2.63319 R24 2.79593 0.00001 0.00000 0.00009 0.00009 2.79602 R25 4.94952 0.00000 0.00000 0.00023 0.00023 4.94975 R26 2.03556 0.00000 0.00000 -0.00002 -0.00002 2.03554 R27 2.79597 0.00001 0.00000 -0.00003 -0.00003 2.79594 R28 4.94942 0.00000 0.00000 0.00060 0.00060 4.95002 R29 2.24716 -0.00002 0.00000 0.00000 0.00000 2.24716 R30 2.61526 -0.00003 0.00000 -0.00022 -0.00022 2.61504 R31 2.24716 -0.00002 0.00000 0.00000 0.00000 2.24716 R32 2.61522 -0.00003 0.00000 -0.00009 -0.00009 2.61513 R33 2.50657 0.00000 0.00000 0.00001 0.00001 2.50658 R34 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R35 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 A1 2.19335 0.00000 0.00000 0.00002 0.00002 2.19337 A2 2.23179 0.00000 0.00000 0.00009 0.00009 2.23188 A3 1.85121 0.00001 0.00000 0.00005 0.00005 1.85125 A4 1.63168 0.00000 0.00000 -0.00002 -0.00002 1.63166 A5 1.46449 0.00000 0.00000 -0.00006 -0.00006 1.46443 A6 2.16194 -0.00001 0.00000 -0.00008 -0.00008 2.16186 A7 0.84076 0.00000 0.00000 0.00005 0.00005 0.84081 A8 1.97514 0.00000 0.00000 0.00003 0.00003 1.97517 A9 1.39818 -0.00001 0.00000 -0.00003 -0.00003 1.39814 A10 1.90265 0.00000 0.00000 -0.00001 -0.00001 1.90264 A11 2.18371 0.00000 0.00000 -0.00001 -0.00001 2.18370 A12 2.18937 0.00000 0.00000 0.00004 0.00004 2.18941 A13 1.57131 0.00000 0.00000 0.00012 0.00012 1.57144 A14 1.80631 0.00000 0.00000 0.00013 0.00013 1.80644 A15 2.02629 0.00000 0.00000 -0.00001 -0.00001 2.02628 A16 1.63454 0.00000 0.00000 0.00000 0.00000 1.63454 A17 1.90265 0.00000 0.00000 0.00001 0.00001 1.90265 A18 2.18938 0.00000 0.00000 0.00004 0.00004 2.18941 A19 1.57140 0.00000 0.00000 -0.00018 -0.00018 1.57122 A20 1.80642 0.00000 0.00000 -0.00024 -0.00024 1.80618 A21 2.18371 0.00000 0.00000 -0.00001 -0.00001 2.18370 A22 2.02625 0.00000 0.00000 0.00011 0.00011 2.02636 A23 1.63449 0.00000 0.00000 0.00017 0.00017 1.63466 A24 2.19332 0.00000 0.00000 0.00011 0.00011 2.19343 A25 2.23190 0.00000 0.00000 -0.00028 -0.00028 2.23162 A26 1.85119 0.00001 0.00000 0.00010 0.00010 1.85129 A27 1.63165 0.00000 0.00000 0.00009 0.00009 1.63174 A28 1.46446 0.00000 0.00000 0.00006 0.00006 1.46451 A29 2.16192 -0.00001 0.00000 -0.00002 -0.00002 2.16190 A30 0.84082 0.00000 0.00000 -0.00013 -0.00013 0.84068 A31 1.97527 0.00000 0.00000 -0.00040 -0.00040 1.97487 A32 1.39826 -0.00001 0.00000 -0.00028 -0.00028 1.39797 A33 1.77928 0.00000 0.00000 0.00015 0.00015 1.77943 A34 0.84256 0.00000 0.00000 -0.00003 -0.00003 0.84252 A35 1.57020 0.00000 0.00000 0.00015 0.00015 1.57035 A36 2.26265 0.00000 0.00000 -0.00018 -0.00018 2.26247 A37 0.88309 0.00000 0.00000 -0.00003 -0.00003 0.88305 A38 1.51878 0.00000 0.00000 0.00007 0.00007 1.51885 A39 2.16155 0.00000 0.00000 0.00015 0.00015 2.16170 A40 1.47911 0.00000 0.00000 -0.00011 -0.00011 1.47900 A41 0.88339 0.00000 0.00000 -0.00003 -0.00003 0.88336 A42 2.21635 0.00000 0.00000 -0.00009 -0.00009 2.21626 A43 2.07564 0.00001 0.00000 0.00013 0.00013 2.07577 A44 2.24929 0.00001 0.00000 0.00003 0.00003 2.24932 A45 1.86672 -0.00001 0.00000 -0.00008 -0.00008 1.86664 A46 1.53588 -0.00001 0.00000 -0.00017 -0.00017 1.53571 A47 0.84261 0.00000 0.00000 -0.00021 -0.00021 0.84240 A48 1.57028 0.00000 0.00000 -0.00010 -0.00010 1.57018 A49 2.26268 0.00000 0.00000 -0.00029 -0.00029 2.26239 A50 0.88312 0.00000 0.00000 -0.00014 -0.00014 0.88298 A51 1.77938 0.00000 0.00000 -0.00020 -0.00020 1.77918 A52 2.16169 0.00000 0.00000 -0.00032 -0.00032 2.16137 A53 1.51881 0.00000 0.00000 -0.00001 -0.00001 1.51881 A54 1.47909 0.00000 0.00000 -0.00007 -0.00007 1.47903 A55 0.88344 0.00000 0.00000 -0.00020 -0.00020 0.88324 A56 2.21632 0.00000 0.00000 0.00002 0.00002 2.21634 A57 1.86670 -0.00001 0.00000 -0.00001 -0.00001 1.86669 A58 2.07561 0.00001 0.00000 0.00025 0.00025 2.07585 A59 2.24937 0.00001 0.00000 -0.00022 -0.00022 2.24915 A60 1.53588 -0.00001 0.00000 -0.00017 -0.00017 1.53571 A61 1.85436 0.00000 0.00000 0.00003 0.00003 1.85439 A62 1.93805 0.00000 0.00000 -0.00016 -0.00016 1.93789 A63 2.27068 -0.00001 0.00000 -0.00010 -0.00010 2.27058 A64 1.89023 0.00001 0.00000 0.00007 0.00007 1.89030 A65 2.12215 0.00000 0.00000 0.00003 0.00003 2.12218 A66 1.85434 0.00000 0.00000 0.00011 0.00011 1.85445 A67 1.93809 0.00000 0.00000 -0.00032 -0.00032 1.93777 A68 2.27065 -0.00001 0.00000 -0.00002 -0.00002 2.27064 A69 1.89024 0.00001 0.00000 0.00005 0.00005 1.89029 A70 2.12217 0.00000 0.00000 -0.00003 -0.00003 2.12214 A71 1.90621 0.00000 0.00000 -0.00006 -0.00006 1.90614 A72 1.79864 -0.00001 0.00000 0.00002 0.00002 1.79866 A73 1.44156 0.00000 0.00000 -0.00008 -0.00008 1.44148 A74 2.24223 0.00000 0.00000 -0.00004 -0.00004 2.24219 A75 1.44146 0.00000 0.00000 0.00028 0.00028 1.44174 A76 2.24221 0.00000 0.00000 0.00001 0.00001 2.24223 A77 2.15436 0.00000 0.00000 -0.00003 -0.00003 2.15433 A78 2.15435 0.00000 0.00000 0.00001 0.00001 2.15436 A79 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A80 2.11345 0.00000 0.00000 0.00000 0.00000 2.11345 A81 2.05629 0.00000 0.00000 0.00000 0.00000 2.05628 D1 3.02068 0.00000 0.00000 -0.00015 -0.00015 3.02053 D2 -0.24611 0.00000 0.00000 0.00002 0.00002 -0.24609 D3 -1.28809 0.00000 0.00000 -0.00013 -0.00013 -1.28821 D4 1.72831 0.00000 0.00000 0.00004 0.00004 1.72835 D5 0.28025 0.00000 0.00000 -0.00011 -0.00011 0.28014 D6 -2.98654 0.00000 0.00000 0.00006 0.00006 -2.98648 D7 -2.28834 0.00000 0.00000 0.00009 0.00009 -2.28825 D8 1.65324 0.00000 0.00000 0.00014 0.00014 1.65337 D9 0.00314 0.00000 0.00000 0.00011 0.00011 0.00326 D10 -2.33847 0.00000 0.00000 0.00016 0.00016 -2.33831 D11 -1.74622 0.00000 0.00000 0.00010 0.00010 -1.74612 D12 2.19535 0.00000 0.00000 0.00015 0.00015 2.19551 D13 2.20195 0.00000 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0.00000 0.00002 0.00002 -2.79022 D51 0.87890 -0.00001 0.00000 -0.00005 -0.00005 0.87886 D52 -3.02058 0.00000 0.00000 -0.00020 -0.00020 -3.02078 D53 1.28816 0.00000 0.00000 -0.00011 -0.00011 1.28805 D54 -0.28030 0.00000 0.00000 0.00026 0.00026 -0.28003 D55 0.24625 0.00000 0.00000 -0.00047 -0.00047 0.24577 D56 -1.72820 0.00000 0.00000 -0.00038 -0.00038 -1.72858 D57 2.98653 0.00000 0.00000 -0.00001 -0.00001 2.98652 D58 -2.41408 0.00000 0.00000 0.00000 0.00000 -2.41408 D59 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00013 D60 -1.95865 0.00001 0.00000 0.00002 0.00002 -1.95863 D61 -1.21980 0.00000 0.00000 -0.00009 -0.00009 -1.21989 D62 1.59598 0.00000 0.00000 0.00003 0.00003 1.59601 D63 -2.27307 0.00000 0.00000 -0.00016 -0.00016 -2.27323 D64 2.05140 0.00001 0.00000 0.00005 0.00005 2.05145 D65 2.79026 0.00000 0.00000 -0.00006 -0.00006 2.79019 D66 2.08324 0.00001 0.00000 0.00006 0.00006 2.08330 D67 2.28834 0.00000 0.00000 -0.00012 -0.00012 2.28821 D68 -1.65319 0.00000 0.00000 -0.00033 -0.00033 -1.65352 D69 -0.00313 0.00000 0.00000 -0.00017 -0.00017 -0.00331 D70 2.33853 0.00000 0.00000 -0.00038 -0.00038 2.33815 D71 1.74621 0.00000 0.00000 -0.00006 -0.00006 1.74615 D72 -2.19532 0.00000 0.00000 -0.00026 -0.00026 -2.19559 D73 -2.20191 0.00000 0.00000 -0.00021 -0.00021 -2.20212 D74 0.13975 0.00000 0.00000 -0.00041 -0.00041 0.13934 D75 0.43385 0.00000 0.00000 -0.00032 -0.00032 0.43353 D76 1.36769 0.00000 0.00000 -0.00025 -0.00025 1.36744 D77 -2.69324 0.00000 0.00000 -0.00003 -0.00003 -2.69327 D78 -3.09992 0.00000 0.00000 0.00017 0.00017 -3.09975 D79 -2.16608 0.00000 0.00000 0.00024 0.00024 -2.16584 D80 0.05617 0.00000 0.00000 0.00046 0.00046 0.05663 D81 -1.15336 0.00000 0.00000 -0.00006 -0.00006 -1.15342 D82 -0.21951 0.00000 0.00000 0.00000 0.00000 -0.21951 D83 2.00273 0.00000 0.00000 0.00022 0.00022 2.00296 D84 -1.77843 0.00000 0.00000 0.00004 0.00004 -1.77838 D85 -0.84458 0.00000 0.00000 0.00011 0.00011 -0.84447 D86 1.37766 0.00000 0.00000 0.00033 0.00033 1.37800 D87 -0.49228 0.00000 0.00000 0.00014 0.00014 -0.49214 D88 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D89 0.14831 0.00000 0.00000 -0.00001 -0.00001 0.14830 D90 -1.86358 0.00000 0.00000 0.00035 0.00035 -1.86323 D91 1.80845 0.00000 0.00000 -0.00022 -0.00022 1.80823 D92 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00007 D93 0.49224 0.00000 0.00000 -0.00002 -0.00002 0.49223 D94 0.64056 0.00000 0.00000 -0.00005 -0.00005 0.64051 D95 -1.37133 0.00000 0.00000 0.00030 0.00030 -1.37103 D96 2.30070 0.00000 0.00000 -0.00026 -0.00026 2.30044 D97 -0.64057 0.00000 0.00000 0.00011 0.00011 -0.64046 D98 -0.14830 0.00000 0.00000 0.00000 0.00000 -0.14830 D99 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D100 -2.01187 -0.00001 0.00000 0.00032 0.00032 -2.01155 D101 1.66016 0.00000 0.00000 -0.00025 -0.00025 1.65991 D102 1.37115 0.00000 0.00000 0.00029 0.00029 1.37144 D103 1.86342 0.00000 0.00000 0.00018 0.00018 1.86360 D104 2.01174 0.00001 0.00000 0.00014 0.00014 2.01188 D105 -0.00015 0.00000 0.00000 0.00050 0.00050 0.00035 D106 -2.61131 0.00000 0.00000 -0.00007 -0.00007 -2.61137 D107 -2.30069 0.00000 0.00000 0.00024 0.00024 -2.30045 D108 -1.80842 0.00000 0.00000 0.00013 0.00013 -1.80829 D109 -1.66011 0.00000 0.00000 0.00010 0.00010 -1.66001 D110 2.61119 0.00000 0.00000 0.00045 0.00045 2.61164 D111 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D112 1.35360 0.00001 0.00000 0.00030 0.00030 1.35390 D113 -1.77073 0.00001 0.00000 0.00030 0.00030 -1.77043 D114 1.01767 0.00000 0.00000 0.00023 0.00023 1.01790 D115 -2.10666 0.00000 0.00000 0.00022 0.00022 -2.10644 D116 -0.44244 -0.00001 0.00000 0.00023 0.00023 -0.44221 D117 2.71641 0.00000 0.00000 0.00023 0.00023 2.71664 D118 -3.10428 0.00000 0.00000 0.00034 0.00034 -3.10394 D119 0.05457 0.00000 0.00000 0.00034 0.00034 0.05491 D120 1.90125 0.00000 0.00000 0.00021 0.00021 1.90146 D121 -1.22308 0.00000 0.00000 0.00021 0.00021 -1.22287 D122 -1.25325 0.00000 0.00000 0.00011 0.00011 -1.25314 D123 2.73048 0.00000 0.00000 -0.00011 -0.00011 2.73037 D124 -2.36846 0.00000 0.00000 0.00013 0.00013 -2.36833 D125 1.61528 0.00000 0.00000 -0.00009 -0.00009 1.61519 D126 -1.64310 0.00000 0.00000 0.00016 0.00016 -1.64293 D127 2.34064 0.00000 0.00000 -0.00006 -0.00006 2.34058 D128 2.43391 -0.00001 0.00000 0.00013 0.00013 2.43404 D129 0.13446 -0.00001 0.00000 -0.00009 -0.00009 0.13437 D130 -1.35354 -0.00001 0.00000 -0.00051 -0.00051 -1.35405 D131 1.77078 -0.00001 0.00000 -0.00046 -0.00046 1.77032 D132 -1.01758 0.00000 0.00000 -0.00056 -0.00056 -1.01813 D133 2.10674 0.00000 0.00000 -0.00051 -0.00051 2.10624 D134 3.10424 0.00000 0.00000 -0.00020 -0.00020 3.10404 D135 -0.05463 0.00000 0.00000 -0.00015 -0.00015 -0.05478 D136 0.44256 0.00001 0.00000 -0.00064 -0.00064 0.44192 D137 -2.71630 0.00000 0.00000 -0.00059 -0.00059 -2.71689 D138 -1.90121 0.00000 0.00000 -0.00036 -0.00036 -1.90157 D139 1.22311 0.00000 0.00000 -0.00031 -0.00031 1.22280 D140 1.25321 0.00000 0.00000 0.00004 0.00004 1.25325 D141 -2.73042 0.00000 0.00000 -0.00007 -0.00007 -2.73049 D142 2.36844 0.00000 0.00000 -0.00008 -0.00008 2.36836 D143 -1.61519 0.00000 0.00000 -0.00018 -0.00018 -1.61538 D144 1.64306 0.00000 0.00000 -0.00009 -0.00009 1.64297 D145 -2.34057 0.00000 0.00000 -0.00020 -0.00020 -2.34077 D146 -2.43394 0.00001 0.00000 -0.00003 -0.00003 -2.43398 D147 -0.13439 0.00001 0.00000 -0.00014 -0.00014 -0.13453 D148 -1.01634 0.00000 0.00000 -0.00052 -0.00052 -1.01686 D149 -0.09024 0.00000 0.00000 -0.00044 -0.00044 -0.09068 D150 3.06685 0.00000 0.00000 -0.00044 -0.00044 3.06641 D151 1.01631 0.00000 0.00000 0.00062 0.00062 1.01693 D152 0.09026 0.00000 0.00000 0.00037 0.00037 0.09063 D153 -3.06684 0.00000 0.00000 0.00042 0.00042 -3.06643 D154 0.00813 0.00000 0.00000 0.00018 0.00018 0.00830 D155 -3.13168 0.00000 0.00000 0.00018 0.00018 -3.13150 D156 3.13168 0.00000 0.00000 -0.00018 -0.00018 3.13150 D157 -0.00812 0.00000 0.00000 -0.00018 -0.00018 -0.00831 D158 -1.24734 0.00000 0.00000 0.00025 0.00025 -1.24709 D159 1.89604 0.00000 0.00000 0.00025 0.00025 1.89629 D160 -1.89621 0.00000 0.00000 0.00034 0.00034 -1.89587 D161 1.24717 0.00000 0.00000 0.00034 0.00034 1.24751 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy= 1.130370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3999 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1957 -DE/DX = 0.0 ! ! R4 R(1,10) 2.5414 -DE/DX = 0.0 ! ! R5 R(1,13) 2.8371 -DE/DX = 0.0 ! ! R6 R(1,18) 1.4705 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3904 -DE/DX = 0.0 ! ! R8 R(2,5) 1.081 -DE/DX = 0.0 ! ! R9 R(2,9) 2.7422 -DE/DX = 0.0 ! ! R10 R(2,10) 2.7832 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3999 -DE/DX = 0.0 ! ! R12 R(3,8) 1.081 -DE/DX = 0.0 ! ! R13 R(3,11) 2.7421 -DE/DX = 0.0 ! ! R14 R(3,12) 2.7832 -DE/DX = 0.0 ! ! R15 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R16 R(4,11) 2.1955 -DE/DX = 0.0 ! ! R17 R(4,12) 2.5413 -DE/DX = 0.0 ! ! R18 R(4,14) 2.837 -DE/DX = 0.0 ! ! R19 R(4,18) 1.4705 -DE/DX = 0.0 ! ! R20 R(6,11) 2.6644 -DE/DX = 0.0 ! ! R21 R(7,9) 2.6646 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3935 -DE/DX = 0.0 ! ! R24 R(9,13) 1.4795 -DE/DX = 0.0 ! ! R25 R(9,18) 2.6192 -DE/DX = 0.0 ! ! R26 R(11,12) 1.0772 -DE/DX = 0.0 ! ! R27 R(11,14) 1.4796 -DE/DX = 0.0 ! ! R28 R(11,18) 2.6191 -DE/DX = 0.0 ! ! R29 R(13,16) 1.1891 -DE/DX = 0.0 ! ! R30 R(13,17) 1.3839 -DE/DX = 0.0 ! ! R31 R(14,15) 1.1891 -DE/DX = 0.0 ! ! R32 R(14,17) 1.3839 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3264 -DE/DX = 0.0 ! ! R34 R(19,20) 1.0832 -DE/DX = 0.0 ! ! R35 R(19,21) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,7) 125.6696 -DE/DX = 0.0 ! ! A2 A(2,1,13) 127.872 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.0663 -DE/DX = 0.0 ! ! A4 A(7,1,10) 93.4883 -DE/DX = 0.0 ! ! A5 A(7,1,13) 83.9093 -DE/DX = 0.0 ! ! A6 A(7,1,18) 123.8699 -DE/DX = 0.0 ! ! A7 A(10,1,13) 48.1719 -DE/DX = 0.0 ! ! A8 A(10,1,18) 113.1672 -DE/DX = 0.0 ! ! A9 A(13,1,18) 80.1096 -DE/DX = 0.0 ! ! A10 A(1,2,3) 109.0139 -DE/DX = 0.0 ! ! A11 A(1,2,5) 125.1174 -DE/DX = 0.0 ! ! A12 A(3,2,5) 125.4419 -DE/DX = 0.0 ! ! A13 A(3,2,9) 90.0295 -DE/DX = 0.0 ! ! A14 A(3,2,10) 103.4942 -DE/DX = 0.0 ! ! A15 A(5,2,9) 116.0979 -DE/DX = 0.0 ! ! A16 A(5,2,10) 93.6523 -DE/DX = 0.0 ! ! A17 A(2,3,4) 109.0136 -DE/DX = 0.0 ! ! A18 A(2,3,8) 125.442 -DE/DX = 0.0 ! ! A19 A(2,3,11) 90.0347 -DE/DX = 0.0 ! ! A20 A(2,3,12) 103.5003 -DE/DX = 0.0 ! ! A21 A(4,3,8) 125.1173 -DE/DX = 0.0 ! ! A22 A(8,3,11) 116.0958 -DE/DX = 0.0 ! ! A23 A(8,3,12) 93.6494 -DE/DX = 0.0 ! ! A24 A(3,4,6) 125.6681 -DE/DX = 0.0 ! ! A25 A(3,4,14) 127.8784 -DE/DX = 0.0 ! ! A26 A(3,4,18) 106.0654 -DE/DX = 0.0 ! ! A27 A(6,4,12) 93.4865 -DE/DX = 0.0 ! ! A28 A(6,4,14) 83.9071 -DE/DX = 0.0 ! ! A29 A(6,4,18) 123.8688 -DE/DX = 0.0 ! ! A30 A(12,4,14) 48.1752 -DE/DX = 0.0 ! ! A31 A(12,4,18) 113.1745 -DE/DX = 0.0 ! ! A32 A(14,4,18) 80.1141 -DE/DX = 0.0 ! ! A33 A(1,9,11) 101.945 -DE/DX = 0.0 ! ! A34 A(2,9,7) 48.275 -DE/DX = 0.0 ! ! A35 A(2,9,11) 89.9657 -DE/DX = 0.0 ! ! A36 A(2,9,13) 129.6402 -DE/DX = 0.0 ! ! A37 A(2,9,18) 50.5971 -DE/DX = 0.0 ! ! A38 A(7,9,10) 87.0199 -DE/DX = 0.0 ! ! A39 A(7,9,11) 123.8477 -DE/DX = 0.0 ! ! A40 A(7,9,13) 84.7466 -DE/DX = 0.0 ! ! A41 A(7,9,18) 50.6146 -DE/DX = 0.0 ! ! A42 A(10,9,11) 126.9878 -DE/DX = 0.0 ! ! A43 A(10,9,13) 118.9253 -DE/DX = 0.0 ! ! A44 A(10,9,18) 128.875 -DE/DX = 0.0 ! ! A45 A(11,9,13) 106.9553 -DE/DX = 0.0 ! ! A46 A(13,9,18) 87.9992 -DE/DX = 0.0 ! ! A47 A(3,11,6) 48.2781 -DE/DX = 0.0 ! ! A48 A(3,11,9) 89.9702 -DE/DX = 0.0 ! ! A49 A(3,11,14) 129.642 -DE/DX = 0.0 ! ! A50 A(3,11,18) 50.599 -DE/DX = 0.0 ! ! A51 A(4,11,9) 101.9509 -DE/DX = 0.0 ! ! A52 A(6,11,9) 123.8556 -DE/DX = 0.0 ! ! A53 A(6,11,12) 87.0216 -DE/DX = 0.0 ! ! A54 A(6,11,14) 84.7457 -DE/DX = 0.0 ! ! A55 A(6,11,18) 50.6176 -DE/DX = 0.0 ! ! A56 A(9,11,12) 126.9857 -DE/DX = 0.0 ! ! A57 A(9,11,14) 106.9541 -DE/DX = 0.0 ! ! A58 A(12,11,14) 118.9235 -DE/DX = 0.0 ! ! A59 A(12,11,18) 128.8795 -DE/DX = 0.0 ! ! A60 A(14,11,18) 87.9992 -DE/DX = 0.0 ! ! A61 A(1,13,16) 106.247 -DE/DX = 0.0 ! ! A62 A(1,13,17) 111.0418 -DE/DX = 0.0 ! ! A63 A(9,13,16) 130.1003 -DE/DX = 0.0 ! ! A64 A(9,13,17) 108.3022 -DE/DX = 0.0 ! ! A65 A(16,13,17) 121.5902 -DE/DX = 0.0 ! ! A66 A(4,14,15) 106.2458 -DE/DX = 0.0 ! ! A67 A(4,14,17) 111.0446 -DE/DX = 0.0 ! ! A68 A(11,14,15) 130.0989 -DE/DX = 0.0 ! ! A69 A(11,14,17) 108.3026 -DE/DX = 0.0 ! ! A70 A(15,14,17) 121.5913 -DE/DX = 0.0 ! ! A71 A(13,17,14) 109.2176 -DE/DX = 0.0 ! ! A72 A(1,18,4) 103.0544 -DE/DX = 0.0 ! ! A73 A(1,18,11) 82.5956 -DE/DX = 0.0 ! ! A74 A(1,18,19) 128.4703 -DE/DX = 0.0 ! ! A75 A(4,18,9) 82.5893 -DE/DX = 0.0 ! ! A76 A(4,18,19) 128.4694 -DE/DX = 0.0 ! ! A77 A(9,18,19) 123.4358 -DE/DX = 0.0 ! ! A78 A(11,18,19) 123.4352 -DE/DX = 0.0 ! ! A79 A(18,19,20) 121.0916 -DE/DX = 0.0 ! ! A80 A(18,19,21) 121.0917 -DE/DX = 0.0 ! ! A81 A(20,19,21) 117.8166 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 173.0723 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -14.1012 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -73.8019 -DE/DX = 0.0 ! ! D4 D(13,1,2,5) 99.0247 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 16.0571 -DE/DX = 0.0 ! ! D6 D(18,1,2,5) -171.1163 -DE/DX = 0.0 ! ! D7 D(2,1,13,16) -131.112 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) 94.7234 -DE/DX = 0.0 ! ! D9 D(7,1,13,16) 0.1802 -DE/DX = 0.0 ! ! D10 D(7,1,13,17) -133.9844 -DE/DX = 0.0 ! ! D11 D(10,1,13,16) -100.0509 -DE/DX = 0.0 ! ! D12 D(10,1,13,17) 125.7846 -DE/DX = 0.0 ! ! D13 D(18,1,13,16) 126.1623 -DE/DX = 0.0 ! ! D14 D(18,1,13,17) -8.0023 -DE/DX = 0.0 ! ! D15 D(2,1,18,4) -24.857 -DE/DX = 0.0 ! ! D16 D(2,1,18,11) -78.3569 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 154.3124 -DE/DX = 0.0 ! ! D18 D(7,1,18,4) 177.6045 -DE/DX = 0.0 ! ! D19 D(7,1,18,11) 124.1047 -DE/DX = 0.0 ! ! D20 D(7,1,18,19) -3.226 -DE/DX = 0.0 ! ! D21 D(10,1,18,4) 66.078 -DE/DX = 0.0 ! ! D22 D(10,1,18,11) 12.5781 -DE/DX = 0.0 ! ! D23 D(10,1,18,19) -114.7526 -DE/DX = 0.0 ! ! D24 D(13,1,18,4) 101.8895 -DE/DX = 0.0 ! ! D25 D(13,1,18,11) 48.3896 -DE/DX = 0.0 ! ! D26 D(13,1,18,19) -78.9411 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D28 D(1,2,3,8) 172.7977 -DE/DX = 0.0 ! ! D29 D(1,2,3,11) 50.0903 -DE/DX = 0.0 ! ! D30 D(1,2,3,12) 68.2473 -DE/DX = 0.0 ! ! D31 D(5,2,3,4) -172.7958 -DE/DX = 0.0 ! ! D32 D(5,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D33 D(5,2,3,11) -122.7073 -DE/DX = 0.0 ! ! D34 D(5,2,3,12) -104.5503 -DE/DX = 0.0 ! ! D35 D(9,2,3,4) -50.0899 -DE/DX = 0.0 ! ! D36 D(9,2,3,8) 122.7059 -DE/DX = 0.0 ! ! D37 D(9,2,3,11) -0.0015 -DE/DX = 0.0 ! ! D38 D(9,2,3,12) 18.1555 -DE/DX = 0.0 ! ! D39 D(10,2,3,4) -68.2465 -DE/DX = 0.0 ! ! D40 D(10,2,3,8) 104.5493 -DE/DX = 0.0 ! ! D41 D(10,2,3,11) -18.1581 -DE/DX = 0.0 ! ! D42 D(10,2,3,12) -0.0011 -DE/DX = 0.0 ! ! D43 D(3,2,9,7) 138.3184 -DE/DX = 0.0 ! ! D44 D(3,2,9,11) 0.003 -DE/DX = 0.0 ! ! D45 D(3,2,9,13) 112.2255 -DE/DX = 0.0 ! ! D46 D(3,2,9,18) 69.8927 -DE/DX = 0.0 ! ! D47 D(5,2,9,7) -91.4437 -DE/DX = 0.0 ! ! D48 D(5,2,9,11) 130.2409 -DE/DX = 0.0 ! ! D49 D(5,2,9,13) -117.5365 -DE/DX = 0.0 ! ! D50 D(5,2,9,18) -159.8693 -DE/DX = 0.0 ! ! D51 D(9,2,10,1) 50.3575 -DE/DX = 0.0 ! ! D52 D(2,3,4,6) -173.0662 -DE/DX = 0.0 ! ! D53 D(2,3,4,14) 73.8062 -DE/DX = 0.0 ! ! D54 D(2,3,4,18) -16.0598 -DE/DX = 0.0 ! ! D55 D(8,3,4,6) 14.109 -DE/DX = 0.0 ! ! D56 D(8,3,4,14) -99.0187 -DE/DX = 0.0 ! ! D57 D(8,3,4,18) 171.1154 -DE/DX = 0.0 ! ! D58 D(2,3,11,6) -138.3166 -DE/DX = 0.0 ! ! D59 D(2,3,11,9) 0.003 -DE/DX = 0.0 ! ! D60 D(2,3,11,14) -112.2227 -DE/DX = 0.0 ! ! D61 D(2,3,11,18) -69.8895 -DE/DX = 0.0 ! ! D62 D(8,3,11,6) 91.4429 -DE/DX = 0.0 ! ! D63 D(8,3,11,9) -130.2376 -DE/DX = 0.0 ! ! D64 D(8,3,11,14) 117.5368 -DE/DX = 0.0 ! ! D65 D(8,3,11,18) 159.87 -DE/DX = 0.0 ! ! D66 D(11,4,12,3) 119.3609 -DE/DX = 0.0 ! ! D67 D(3,4,14,15) 131.1121 -DE/DX = 0.0 ! ! D68 D(3,4,14,17) -94.7208 -DE/DX = 0.0 ! ! D69 D(6,4,14,15) -0.1794 -DE/DX = 0.0 ! ! D70 D(6,4,14,17) 133.9877 -DE/DX = 0.0 ! ! D71 D(12,4,14,15) 100.0503 -DE/DX = 0.0 ! ! D72 D(12,4,14,17) -125.7826 -DE/DX = 0.0 ! ! D73 D(18,4,14,15) -126.1599 -DE/DX = 0.0 ! ! D74 D(18,4,14,17) 8.0072 -DE/DX = 0.0 ! ! D75 D(3,4,18,1) 24.8579 -DE/DX = 0.0 ! ! D76 D(3,4,18,9) 78.3631 -DE/DX = 0.0 ! ! D77 D(3,4,18,19) -154.3115 -DE/DX = 0.0 ! ! D78 D(6,4,18,1) -177.6123 -DE/DX = 0.0 ! ! D79 D(6,4,18,9) -124.1072 -DE/DX = 0.0 ! ! D80 D(6,4,18,19) 3.2183 -DE/DX = 0.0 ! ! D81 D(12,4,18,1) -66.0824 -DE/DX = 0.0 ! ! D82 D(12,4,18,9) -12.5772 -DE/DX = 0.0 ! ! D83 D(12,4,18,19) 114.7482 -DE/DX = 0.0 ! ! D84 D(14,4,18,1) -101.8963 -DE/DX = 0.0 ! ! D85 D(14,4,18,9) -48.3911 -DE/DX = 0.0 ! ! D86 D(14,4,18,19) 78.9343 -DE/DX = 0.0 ! ! D87 D(1,9,11,3) -28.2053 -DE/DX = 0.0 ! ! D88 D(1,9,11,4) -0.0003 -DE/DX = 0.0 ! ! D89 D(1,9,11,6) 8.4975 -DE/DX = 0.0 ! ! D90 D(1,9,11,12) -106.7752 -DE/DX = 0.0 ! ! D91 D(1,9,11,14) 103.6166 -DE/DX = 0.0 ! ! D92 D(2,9,11,3) -0.0015 -DE/DX = 0.0 ! ! D93 D(2,9,11,4) 28.2035 -DE/DX = 0.0 ! ! D94 D(2,9,11,6) 36.7013 -DE/DX = 0.0 ! ! D95 D(2,9,11,12) -78.5714 -DE/DX = 0.0 ! ! D96 D(2,9,11,14) 131.8204 -DE/DX = 0.0 ! ! D97 D(7,9,11,3) -36.7018 -DE/DX = 0.0 ! ! D98 D(7,9,11,4) -8.4967 -DE/DX = 0.0 ! ! D99 D(7,9,11,6) 0.001 -DE/DX = 0.0 ! ! D100 D(7,9,11,12) -115.2717 -DE/DX = 0.0 ! ! D101 D(7,9,11,14) 95.1201 -DE/DX = 0.0 ! ! D102 D(10,9,11,3) 78.5613 -DE/DX = 0.0 ! ! D103 D(10,9,11,4) 106.7664 -DE/DX = 0.0 ! ! D104 D(10,9,11,6) 115.2642 -DE/DX = 0.0 ! ! D105 D(10,9,11,12) -0.0085 -DE/DX = 0.0 ! ! D106 D(10,9,11,14) -149.6168 -DE/DX = 0.0 ! ! D107 D(13,9,11,3) -131.82 -DE/DX = 0.0 ! ! D108 D(13,9,11,4) -103.6149 -DE/DX = 0.0 ! ! D109 D(13,9,11,6) -95.1172 -DE/DX = 0.0 ! ! D110 D(13,9,11,12) 149.6101 -DE/DX = 0.0 ! ! D111 D(13,9,11,14) 0.0019 -DE/DX = 0.0 ! ! D112 D(2,9,13,16) 77.5557 -DE/DX = 0.0 ! ! D113 D(2,9,13,17) -101.4553 -DE/DX = 0.0 ! ! D114 D(7,9,13,16) 58.3083 -DE/DX = 0.0 ! ! D115 D(7,9,13,17) -120.7028 -DE/DX = 0.0 ! ! D116 D(10,9,13,16) -25.3499 -DE/DX = 0.0 ! ! D117 D(10,9,13,17) 155.6391 -DE/DX = 0.0 ! ! D118 D(11,9,13,16) -177.8624 -DE/DX = 0.0 ! ! D119 D(11,9,13,17) 3.1266 -DE/DX = 0.0 ! ! D120 D(18,9,13,16) 108.9338 -DE/DX = 0.0 ! ! D121 D(18,9,13,17) -70.0773 -DE/DX = 0.0 ! ! D122 D(2,9,18,4) -71.8061 -DE/DX = 0.0 ! ! D123 D(2,9,18,19) 156.4449 -DE/DX = 0.0 ! ! D124 D(7,9,18,4) -135.7025 -DE/DX = 0.0 ! ! D125 D(7,9,18,19) 92.5485 -DE/DX = 0.0 ! ! D126 D(10,9,18,4) -94.1424 -DE/DX = 0.0 ! ! D127 D(10,9,18,19) 134.1085 -DE/DX = 0.0 ! ! D128 D(13,9,18,4) 139.4528 -DE/DX = 0.0 ! ! D129 D(13,9,18,19) 7.7038 -DE/DX = 0.0 ! ! D130 D(3,11,14,15) -77.552 -DE/DX = 0.0 ! ! D131 D(3,11,14,17) 101.4582 -DE/DX = 0.0 ! ! D132 D(6,11,14,15) -58.3028 -DE/DX = 0.0 ! ! D133 D(6,11,14,17) 120.7074 -DE/DX = 0.0 ! ! D134 D(9,11,14,15) 177.8599 -DE/DX = 0.0 ! ! D135 D(9,11,14,17) -3.1299 -DE/DX = 0.0 ! ! D136 D(12,11,14,15) 25.357 -DE/DX = 0.0 ! ! D137 D(12,11,14,17) -155.6328 -DE/DX = 0.0 ! ! D138 D(18,11,14,15) -108.9313 -DE/DX = 0.0 ! ! D139 D(18,11,14,17) 70.0789 -DE/DX = 0.0 ! ! D140 D(3,11,18,1) 71.8035 -DE/DX = 0.0 ! ! D141 D(3,11,18,19) -156.4418 -DE/DX = 0.0 ! ! D142 D(6,11,18,1) 135.7016 -DE/DX = 0.0 ! ! D143 D(6,11,18,19) -92.5437 -DE/DX = 0.0 ! ! D144 D(12,11,18,1) 94.1406 -DE/DX = 0.0 ! ! D145 D(12,11,18,19) -134.1047 -DE/DX = 0.0 ! ! D146 D(14,11,18,1) -139.4548 -DE/DX = 0.0 ! ! D147 D(14,11,18,19) -7.7001 -DE/DX = 0.0 ! ! D148 D(1,13,17,14) -58.232 -DE/DX = 0.0 ! ! D149 D(9,13,17,14) -5.1704 -DE/DX = 0.0 ! ! D150 D(16,13,17,14) 175.7176 -DE/DX = 0.0 ! ! D151 D(4,14,17,13) 58.2305 -DE/DX = 0.0 ! ! D152 D(11,14,17,13) 5.1717 -DE/DX = 0.0 ! ! D153 D(15,14,17,13) -175.7172 -DE/DX = 0.0 ! ! D154 D(1,18,19,20) 0.4656 -DE/DX = 0.0 ! ! D155 D(1,18,19,21) -179.432 -DE/DX = 0.0 ! ! D156 D(4,18,19,20) 179.4321 -DE/DX = 0.0 ! ! D157 D(4,18,19,21) -0.4655 -DE/DX = 0.0 ! ! D158 D(9,18,19,20) -71.4676 -DE/DX = 0.0 ! ! D159 D(9,18,19,21) 108.6348 -DE/DX = 0.0 ! ! D160 D(11,18,19,20) -108.645 -DE/DX = 0.0 ! ! D161 D(11,18,19,21) 71.4574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403458 -1.151291 0.273162 2 6 0 -2.458474 -0.695187 -0.525949 3 6 0 -2.458414 0.695223 -0.525984 4 6 0 -1.403323 1.151273 0.273077 5 1 0 -3.088370 -1.322048 -1.141525 6 1 0 -1.218624 2.180972 0.545913 7 1 0 -1.218785 -2.180995 0.545990 8 1 0 -3.088256 1.322109 -1.141589 9 6 0 0.213965 -0.696729 -1.140522 10 1 0 -0.141292 -1.344778 -1.924180 11 6 0 0.213926 0.696751 -1.140461 12 1 0 -0.141260 1.344819 -1.924138 13 6 0 1.369991 -1.128206 -0.324139 14 6 0 1.369978 1.128196 -0.324063 15 8 0 1.771493 2.221028 -0.082039 16 8 0 1.771538 -2.221036 -0.082162 17 8 0 1.980709 -0.000007 0.194969 18 6 0 -0.980004 -0.000012 1.084136 19 6 0 -0.379548 0.000002 2.266865 20 1 0 -0.127124 -0.927559 2.766040 21 1 0 -0.127020 0.927574 2.765967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399882 0.000000 3 C 2.271823 1.390410 0.000000 4 C 2.302564 2.271828 1.399891 0.000000 5 H 2.206677 1.081044 2.201163 3.310256 0.000000 6 H 3.348512 3.310348 2.212124 1.081125 4.314457 7 H 1.081124 2.212127 3.310353 3.348514 2.660985 8 H 3.310253 2.201164 1.081044 2.206686 2.644157 9 C 2.195719 2.742194 3.075190 2.833548 3.361017 10 H 2.541419 2.783227 3.389043 3.556815 3.049317 11 C 2.833640 3.075197 2.742077 2.195490 3.870492 12 H 3.556942 3.389106 2.783166 2.541263 4.050941 13 C 2.837132 3.858157 4.245270 3.639226 4.536813 14 C 3.639325 4.245295 3.858086 2.836955 5.152553 15 O 4.645322 5.156936 4.518548 3.368967 6.106894 16 O 3.369156 4.518647 5.156941 4.645257 5.054615 17 O 3.575494 4.550753 4.550707 3.575363 5.406438 18 C 1.470522 2.293800 2.293804 1.470535 3.338645 19 C 2.519666 3.550356 3.550355 2.519669 4.550016 20 H 2.809542 4.040592 4.348076 3.487850 4.918705 21 H 3.487844 4.348074 4.040585 2.809536 5.394338 6 7 8 9 10 6 H 0.000000 7 H 4.361966 0.000000 8 H 2.660983 4.314462 0.000000 9 C 3.630087 2.664609 3.870448 0.000000 10 H 4.437669 2.821700 4.050843 1.077170 0.000000 11 C 2.664388 3.630179 3.360875 1.393480 2.215454 12 H 2.821527 4.437787 3.049211 2.215436 2.689597 13 C 4.290521 2.926986 5.152498 1.479544 2.211563 14 C 2.926782 4.290621 4.536717 2.309399 3.310576 15 O 3.055606 5.358543 5.054489 3.472692 4.446032 16 O 5.358472 3.055849 6.106870 2.422741 2.796387 17 O 3.887873 3.888019 5.406365 2.321712 3.286654 18 C 2.259051 2.259049 3.338650 2.619175 3.400265 19 C 2.902129 2.902150 4.550013 3.528169 4.407954 20 H 3.972821 2.773346 5.394338 3.928213 4.708762 21 H 2.773310 3.972839 4.918697 4.244442 5.211648 11 12 13 14 15 11 C 0.000000 12 H 1.077172 0.000000 13 C 2.309402 3.310548 0.000000 14 C 1.479563 2.211562 2.256402 0.000000 15 O 2.422744 2.796372 3.381890 1.189147 0.000000 16 O 3.472698 4.446009 1.189147 3.381881 4.442064 17 O 2.321716 3.286628 1.383938 1.383917 2.247999 18 C 2.619118 3.400261 2.962859 2.962818 3.723401 19 C 3.528107 4.407927 3.323709 3.323638 3.882948 20 H 4.244461 5.211687 3.439596 4.002022 4.650796 21 H 3.928066 4.708650 4.002003 3.439410 3.659032 16 17 18 19 20 16 O 0.000000 17 O 2.248005 0.000000 18 C 3.723464 3.091349 0.000000 19 C 3.883055 3.140632 1.326422 0.000000 20 H 3.659271 3.451626 2.101559 1.083173 0.000000 21 H 4.650819 3.451516 2.101560 1.083173 1.855133 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 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 1.403098 1.151286 0.245873 2 6 0 2.443825 0.695205 -0.571774 3 6 0 2.443765 -0.695206 -0.571847 4 6 0 1.402963 -1.151279 0.245726 5 1 0 3.062741 1.322083 -1.198370 6 1 0 1.223115 -2.180985 0.521756 7 1 0 1.223277 2.180982 0.521951 8 1 0 3.062627 -1.322074 -1.198506 9 6 0 -0.239059 0.696762 -1.139013 10 1 0 0.102290 1.344832 -1.928811 11 6 0 -0.239019 -0.696718 -1.138991 12 1 0 0.102259 -1.344765 -1.928842 13 6 0 -1.380475 1.128215 -0.302312 14 6 0 -1.380460 -1.128187 -0.302299 15 8 0 -1.777634 -2.221026 -0.053246 16 8 0 -1.777683 2.221038 -0.053245 17 8 0 -1.981922 0.000001 0.227479 18 6 0 0.994046 -0.000016 1.064173 19 6 0 0.414590 -0.000064 2.257331 20 1 0 0.171028 0.927484 2.760916 21 1 0 0.170923 -0.927650 2.760794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435809 0.8688724 0.7229318 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30598 -19.24390 -19.24389 -10.42596 -10.42594 Alpha occ. eigenvalues -- -10.32974 -10.32971 -10.32482 -10.32423 -10.32021 Alpha occ. eigenvalues -- -10.31257 -10.31219 -10.31198 -1.24187 -1.17371 Alpha occ. eigenvalues -- -1.13335 -1.01488 -0.92499 -0.88741 -0.84127 Alpha occ. eigenvalues -- -0.78429 -0.76602 -0.72065 -0.67332 -0.66313 Alpha occ. eigenvalues -- -0.65690 -0.61815 -0.60011 -0.58421 -0.55716 Alpha occ. eigenvalues -- -0.54748 -0.53636 -0.52088 -0.51841 -0.50509 Alpha occ. eigenvalues -- -0.49944 -0.49529 -0.49448 -0.48619 -0.44919 Alpha occ. eigenvalues -- -0.41092 -0.39287 -0.36420 -0.36306 -0.34346 Alpha occ. eigenvalues -- -0.34068 Alpha virt. eigenvalues -- -0.01637 -0.00848 0.09951 0.09970 0.11375 Alpha virt. eigenvalues -- 0.13087 0.14559 0.15176 0.15619 0.15892 Alpha virt. eigenvalues -- 0.16430 0.17749 0.19060 0.20790 0.22483 Alpha virt. eigenvalues -- 0.26333 0.26542 0.28852 0.29150 0.30122 Alpha virt. eigenvalues -- 0.31306 0.32799 0.34975 0.37135 0.38497 Alpha virt. eigenvalues -- 0.38579 0.39302 0.40108 0.43135 0.43334 Alpha virt. eigenvalues -- 0.44290 0.44397 0.45397 0.45860 0.46945 Alpha virt. eigenvalues -- 0.48406 0.48655 0.51841 0.52440 0.54245 Alpha virt. eigenvalues -- 0.54671 0.55109 0.55137 0.56069 0.57768 Alpha virt. eigenvalues -- 0.59611 0.60058 0.61400 0.62148 0.62961 Alpha virt. eigenvalues -- 0.63712 0.64392 0.64527 0.66120 0.66284 Alpha virt. eigenvalues -- 0.66968 0.67142 0.69742 0.69811 0.70744 Alpha virt. eigenvalues -- 0.71921 0.72573 0.72625 0.73443 0.74905 Alpha virt. eigenvalues -- 0.75196 0.75829 0.80204 0.80988 0.83778 Alpha virt. eigenvalues -- 0.84612 0.87762 0.88187 0.88955 0.89103 Alpha virt. eigenvalues -- 0.91098 0.91998 0.95214 0.96935 0.97087 Alpha virt. eigenvalues -- 0.99428 0.99733 1.01437 1.02350 1.02613 Alpha virt. eigenvalues -- 1.04283 1.05283 1.07593 1.07608 1.08935 Alpha virt. eigenvalues -- 1.11774 1.11906 1.12661 1.14821 1.16170 Alpha virt. eigenvalues -- 1.16255 1.18459 1.20177 1.21855 1.24457 Alpha virt. eigenvalues -- 1.25466 1.26190 1.26298 1.27073 1.28748 Alpha virt. eigenvalues -- 1.32178 1.33604 1.33923 1.34010 1.36045 Alpha virt. eigenvalues -- 1.36549 1.37726 1.40607 1.40848 1.42186 Alpha virt. eigenvalues -- 1.44176 1.44314 1.44794 1.46338 1.47270 Alpha virt. eigenvalues -- 1.48797 1.49787 1.50827 1.54008 1.54397 Alpha virt. eigenvalues -- 1.54704 1.57436 1.58375 1.59615 1.65305 Alpha virt. eigenvalues -- 1.67533 1.67890 1.70235 1.74085 1.75579 Alpha virt. eigenvalues -- 1.78376 1.78459 1.81774 1.82992 1.83576 Alpha virt. eigenvalues -- 1.92361 1.93437 1.94553 1.96561 1.97024 Alpha virt. eigenvalues -- 2.00855 2.04874 2.08332 2.09464 2.12921 Alpha virt. eigenvalues -- 2.13382 2.16628 2.18694 2.19672 2.20070 Alpha virt. eigenvalues -- 2.22647 2.25936 2.31742 2.34729 2.37900 Alpha virt. eigenvalues -- 2.38468 2.39734 2.42801 2.43507 2.49293 Alpha virt. eigenvalues -- 2.51035 2.51868 2.52767 2.54693 2.57999 Alpha virt. eigenvalues -- 2.59041 2.62883 2.65953 2.70686 2.72133 Alpha virt. eigenvalues -- 2.75221 2.75592 2.79084 2.81098 2.81399 Alpha virt. eigenvalues -- 2.83309 2.86165 2.89443 2.90992 2.92663 Alpha virt. eigenvalues -- 2.93278 2.96445 3.00470 3.00767 3.01438 Alpha virt. eigenvalues -- 3.04828 3.10011 3.10302 3.13185 3.16587 Alpha virt. eigenvalues -- 3.17215 3.21268 3.24852 3.26316 3.26340 Alpha virt. eigenvalues -- 3.29492 3.32280 3.33047 3.33147 3.39430 Alpha virt. eigenvalues -- 3.39945 3.41296 3.42819 3.44352 3.46057 Alpha virt. eigenvalues -- 3.49111 3.49137 3.50301 3.51065 3.52188 Alpha virt. eigenvalues -- 3.55640 3.56468 3.58479 3.60102 3.60947 Alpha virt. eigenvalues -- 3.61608 3.64039 3.64500 3.64837 3.65732 Alpha virt. eigenvalues -- 3.66146 3.67106 3.68462 3.70194 3.72036 Alpha virt. eigenvalues -- 3.72460 3.75220 3.76502 3.76518 3.78779 Alpha virt. eigenvalues -- 3.79260 3.80183 3.81845 3.84138 3.85353 Alpha virt. eigenvalues -- 3.85954 3.89090 3.90028 3.91704 3.93793 Alpha virt. eigenvalues -- 3.95824 4.01468 4.02921 4.04444 4.09630 Alpha virt. eigenvalues -- 4.14988 4.19264 4.20210 4.25276 4.27514 Alpha virt. eigenvalues -- 4.32343 4.42638 4.48315 4.61124 4.69953 Alpha virt. eigenvalues -- 4.73765 4.88782 5.01382 5.04450 5.07021 Alpha virt. eigenvalues -- 5.10471 5.15276 5.21854 5.29637 5.50116 Alpha virt. eigenvalues -- 5.87933 6.15304 6.27548 6.86495 6.89039 Alpha virt. eigenvalues -- 6.94758 6.96148 6.99712 7.08631 7.11192 Alpha virt. eigenvalues -- 7.19605 7.21824 7.23776 7.25226 7.27012 Alpha virt. eigenvalues -- 7.35739 7.56640 7.57836 23.84775 23.96034 Alpha virt. eigenvalues -- 24.01758 24.07935 24.13023 24.17583 24.17913 Alpha virt. eigenvalues -- 24.21906 24.28226 24.32288 50.08900 50.15344 Alpha virt. eigenvalues -- 50.19012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.30598 -19.24390 -19.24389 -10.42596 -10.42594 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 2 2S 0.00001 0.00001 -0.00001 0.00000 -0.00001 3 2PX 0.00003 -0.00001 0.00004 0.00006 -0.00004 4 2PY 0.00001 0.00000 -0.00001 0.00001 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 6 3S -0.00015 -0.00010 0.00011 -0.00009 0.00025 7 3PX -0.00009 0.00004 -0.00019 -0.00025 0.00009 8 3PY 0.00001 -0.00001 0.00009 -0.00007 0.00007 9 3PZ -0.00004 0.00006 -0.00002 -0.00006 0.00000 10 4S 0.00088 0.00011 0.00018 0.00305 -0.00278 11 4PX 0.00048 -0.00134 0.00130 0.00063 -0.00038 12 4PY -0.00110 0.00002 0.00007 -0.00085 0.00162 13 4PZ -0.00044 0.00059 -0.00082 -0.00052 0.00074 14 5D 0 -0.00001 0.00001 -0.00004 -0.00008 0.00004 15 5D+1 0.00001 -0.00003 0.00001 0.00000 -0.00001 16 5D-1 -0.00002 -0.00001 0.00001 -0.00001 0.00001 17 5D+2 0.00004 -0.00002 0.00004 0.00004 -0.00005 18 5D-2 -0.00001 -0.00001 0.00001 0.00002 0.00002 19 6D 0 0.00008 -0.00012 0.00014 0.00048 -0.00020 20 6D+1 -0.00005 0.00013 0.00001 -0.00002 0.00013 21 6D-1 0.00009 0.00008 0.00000 0.00010 0.00000 22 6D+2 -0.00009 -0.00004 -0.00017 -0.00007 0.00011 23 6D-2 0.00008 0.00008 -0.00009 0.00004 -0.00015 24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 25 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 26 2PX -0.00001 0.00000 -0.00001 -0.00003 0.00003 27 2PY 0.00001 0.00001 -0.00001 -0.00002 -0.00002 28 2PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 29 3S 0.00009 -0.00008 0.00016 0.00003 -0.00021 30 3PX 0.00001 0.00000 -0.00001 0.00013 -0.00013 31 3PY -0.00005 -0.00008 0.00002 0.00010 0.00013 32 3PZ 0.00006 -0.00001 0.00009 0.00007 -0.00003 33 4S -0.00131 0.00205 -0.00149 -0.00183 0.00170 34 4PX 0.00049 -0.00072 0.00045 0.00095 -0.00096 35 4PY 0.00001 -0.00014 -0.00014 0.00004 -0.00034 36 4PZ -0.00023 0.00076 -0.00039 -0.00063 0.00076 37 5D 0 0.00001 0.00000 0.00000 -0.00001 0.00001 38 5D+1 0.00000 0.00000 -0.00001 0.00000 0.00002 39 5D-1 -0.00001 0.00000 0.00001 0.00001 0.00000 40 5D+2 0.00001 -0.00001 0.00000 0.00001 -0.00001 41 5D-2 0.00000 0.00001 0.00000 0.00000 -0.00001 42 6D 0 0.00001 -0.00005 0.00008 0.00026 -0.00018 43 6D+1 0.00010 -0.00004 0.00005 -0.00011 -0.00013 44 6D-1 0.00013 0.00002 0.00002 -0.00008 -0.00002 45 6D+2 -0.00009 -0.00005 0.00003 -0.00012 0.00005 46 6D-2 -0.00008 -0.00011 0.00000 0.00014 -0.00003 47 3 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 48 2S 0.00000 -0.00001 -0.00001 0.00000 0.00001 49 2PX -0.00001 0.00000 -0.00001 0.00004 0.00003 50 2PY -0.00001 0.00002 0.00000 -0.00001 0.00003 51 2PZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 52 3S 0.00009 0.00015 0.00010 -0.00008 -0.00020 53 3PX 0.00001 -0.00001 -0.00001 -0.00016 -0.00010 54 3PY 0.00005 -0.00008 0.00003 0.00007 -0.00015 55 3PZ 0.00006 0.00006 0.00007 -0.00008 -0.00002 56 4S -0.00131 -0.00253 -0.00013 0.00217 0.00124 57 4PX 0.00049 0.00085 -0.00002 -0.00114 -0.00072 58 4PY -0.00001 -0.00004 0.00019 0.00012 0.00032 59 4PZ -0.00023 -0.00085 0.00009 0.00079 0.00059 60 5D 0 0.00001 0.00000 0.00000 0.00001 0.00001 61 5D+1 0.00000 -0.00001 -0.00001 0.00000 0.00002 62 5D-1 0.00001 -0.00001 -0.00001 0.00001 0.00000 63 5D+2 0.00001 0.00000 -0.00001 -0.00001 0.00000 64 5D-2 0.00000 0.00001 0.00000 0.00000 0.00001 65 6D 0 0.00001 0.00008 0.00004 -0.00029 -0.00011 66 6D+1 0.00010 0.00006 0.00002 0.00008 -0.00015 67 6D-1 -0.00013 0.00001 -0.00003 -0.00008 0.00004 68 6D+2 -0.00009 0.00006 -0.00001 0.00013 0.00002 69 6D-2 0.00008 -0.00009 0.00006 0.00014 0.00000 70 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 71 2S 0.00001 -0.00002 -0.00001 0.00000 -0.00001 72 2PX 0.00003 0.00003 0.00003 -0.00007 -0.00002 73 2PY -0.00001 0.00001 0.00001 0.00002 0.00002 74 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 75 3S -0.00015 0.00015 0.00004 0.00014 0.00022 76 3PX -0.00009 -0.00013 -0.00014 0.00027 0.00003 77 3PY -0.00001 -0.00006 -0.00006 -0.00008 -0.00006 78 3PZ -0.00004 -0.00007 0.00001 0.00005 -0.00001 79 4S 0.00088 0.00001 0.00021 -0.00360 -0.00200 80 4PX 0.00048 0.00183 0.00036 -0.00070 -0.00022 81 4PY 0.00110 -0.00002 -0.00007 -0.00120 -0.00138 82 4PZ -0.00044 -0.00094 -0.00037 0.00068 0.00060 83 5D 0 -0.00001 -0.00003 -0.00003 0.00008 0.00002 84 5D+1 0.00001 0.00003 -0.00001 0.00000 -0.00001 85 5D-1 0.00002 -0.00001 0.00000 -0.00001 -0.00001 86 5D+2 0.00004 0.00003 0.00002 -0.00005 -0.00004 87 5D-2 0.00001 -0.00001 0.00000 0.00002 -0.00003 88 6D 0 0.00008 0.00018 0.00005 -0.00051 -0.00009 89 6D+1 -0.00005 -0.00010 0.00008 0.00005 0.00012 90 6D-1 -0.00009 0.00006 -0.00004 0.00009 -0.00002 91 6D+2 -0.00009 -0.00006 -0.00016 0.00010 0.00009 92 6D-2 -0.00008 0.00011 0.00003 0.00007 0.00014 93 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00004 94 2S 0.00028 0.00010 0.00009 -0.00028 0.00016 95 3S -0.00011 0.00014 -0.00009 -0.00014 0.00028 96 4PX -0.00005 0.00001 -0.00001 0.00004 -0.00001 97 4PY -0.00004 -0.00001 0.00000 0.00005 -0.00002 98 4PZ 0.00003 0.00000 0.00002 0.00001 -0.00003 99 6 H 1S -0.00006 -0.00004 0.00000 0.00001 0.00005 100 2S 0.00038 0.00036 -0.00014 -0.00020 -0.00039 101 3S 0.00038 -0.00016 0.00000 -0.00032 -0.00028 102 4PX -0.00004 -0.00005 -0.00002 0.00008 0.00005 103 4PY 0.00005 0.00003 -0.00003 -0.00005 -0.00005 104 4PZ -0.00003 0.00003 0.00005 0.00002 -0.00001 105 7 H 1S -0.00006 0.00003 -0.00002 0.00000 0.00005 106 2S 0.00038 -0.00038 0.00008 0.00010 -0.00042 107 3S 0.00038 0.00013 -0.00009 0.00025 -0.00035 108 4PX -0.00004 0.00003 -0.00005 -0.00006 0.00006 109 4PY -0.00005 0.00004 0.00001 -0.00003 0.00005 110 4PZ -0.00003 0.00000 0.00006 -0.00002 -0.00001 111 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 112 2S 0.00028 -0.00003 0.00013 0.00031 0.00009 113 3S -0.00011 -0.00017 0.00000 0.00020 0.00024 114 4PX -0.00005 -0.00001 -0.00001 -0.00005 0.00000 115 4PY 0.00004 -0.00001 0.00001 0.00005 0.00001 116 4PZ 0.00003 0.00001 0.00002 -0.00001 -0.00002 117 9 C 1S 0.00000 -0.00001 -0.00001 -0.00054 0.00065 118 2S 0.00002 0.00002 0.00004 -0.00039 0.00055 119 2PX -0.00009 -0.00005 -0.00003 0.00026 -0.00031 120 2PY 0.00002 -0.00012 0.00010 -0.00011 0.00010 121 2PZ 0.00009 0.00004 0.00003 -0.00017 0.00025 122 3S 0.00004 -0.00019 -0.00031 -0.00100 0.00026 123 3PX 0.00066 0.00036 0.00021 -0.00048 0.00090 124 3PY -0.00018 0.00062 -0.00033 0.00053 0.00005 125 3PZ -0.00062 -0.00025 -0.00021 0.00031 -0.00082 126 4S -0.00369 -0.00315 0.00034 -0.00325 -0.00037 127 4PX 0.00192 -0.00019 -0.00036 -0.00105 0.00154 128 4PY 0.00143 0.00236 -0.00302 -0.00084 0.00033 129 4PZ -0.00206 -0.00041 0.00093 0.00101 -0.00133 130 5D 0 0.00000 0.00004 0.00001 0.00002 0.00005 131 5D+1 0.00004 0.00002 0.00003 0.00011 -0.00003 132 5D-1 -0.00001 0.00001 0.00003 0.00002 -0.00002 133 5D+2 -0.00002 0.00004 -0.00001 0.00003 -0.00002 134 5D-2 0.00003 -0.00001 -0.00007 -0.00004 0.00004 135 6D 0 -0.00001 -0.00023 0.00014 -0.00006 -0.00005 136 6D+1 0.00036 -0.00021 -0.00020 -0.00140 0.00104 137 6D-1 -0.00006 0.00080 -0.00065 0.00072 -0.00064 138 6D+2 -0.00026 -0.00019 0.00026 0.00102 -0.00084 139 6D-2 -0.00015 -0.00116 0.00105 -0.00013 0.00039 140 10 H 1S 0.00007 0.00007 -0.00016 -0.00007 -0.00003 141 2S -0.00072 0.00010 0.00034 0.00144 -0.00129 142 3S -0.00045 -0.00027 0.00059 0.00047 -0.00040 143 4PX 0.00005 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33 4S 0.42352 34 4PX 0.23275 35 4PY 0.15672 36 4PZ 0.26927 37 5D 0 0.00182 38 5D+1 0.00254 39 5D-1 0.00314 40 5D+2 0.00429 41 5D-2 0.00341 42 6D 0 0.00872 43 6D+1 0.00724 44 6D-1 0.02344 45 6D+2 0.01233 46 6D-2 0.02237 47 3 C 1S 1.10439 48 2S 0.88464 49 2PX 0.20238 50 2PY 0.23639 51 2PZ 0.20199 52 3S 0.76058 53 3PX 0.46955 54 3PY 0.52617 55 3PZ 0.47079 56 4S 0.42352 57 4PX 0.23274 58 4PY 0.15672 59 4PZ 0.26927 60 5D 0 0.00182 61 5D+1 0.00254 62 5D-1 0.00314 63 5D+2 0.00429 64 5D-2 0.00341 65 6D 0 0.00872 66 6D+1 0.00724 67 6D-1 0.02344 68 6D+2 0.01233 69 6D-2 0.02238 70 4 C 1S 1.10461 71 2S 0.88433 72 2PX 0.19450 73 2PY 0.23125 74 2PZ 0.19535 75 3S 0.76334 76 3PX 0.46699 77 3PY 0.51682 78 3PZ 0.46745 79 4S 0.48647 80 4PX 0.26996 81 4PY 0.21380 82 4PZ 0.26509 83 5D 0 0.00185 84 5D+1 0.00272 85 5D-1 0.00358 86 5D+2 0.00404 87 5D-2 0.00225 88 6D 0 0.02026 89 6D+1 0.01642 90 6D-1 0.01622 91 6D+2 0.02612 92 6D-2 0.01734 93 5 H 1S 0.27429 94 2S 0.52021 95 3S 0.09748 96 4PX 0.00924 97 4PY 0.00829 98 4PZ 0.00978 99 6 H 1S 0.27339 100 2S 0.50456 101 3S 0.09089 102 4PX 0.00535 103 4PY 0.01683 104 4PZ 0.00545 105 7 H 1S 0.27339 106 2S 0.50456 107 3S 0.09089 108 4PX 0.00535 109 4PY 0.01683 110 4PZ 0.00545 111 8 H 1S 0.27429 112 2S 0.52021 113 3S 0.09748 114 4PX 0.00924 115 4PY 0.00829 116 4PZ 0.00978 117 9 C 1S 1.10448 118 2S 0.88449 119 2PX 0.19167 120 2PY 0.23532 121 2PZ 0.20379 122 3S 0.74760 123 3PX 0.47102 124 3PY 0.52730 125 3PZ 0.48107 126 4S 0.49751 127 4PX 0.28650 128 4PY 0.16747 129 4PZ 0.32056 130 5D 0 0.00164 131 5D+1 0.00226 132 5D-1 0.00338 133 5D+2 0.00420 134 5D-2 0.00244 135 6D 0 0.00930 136 6D+1 0.01032 137 6D-1 0.02204 138 6D+2 0.01510 139 6D-2 0.02348 140 10 H 1S 0.27377 141 2S 0.51139 142 3S 0.09015 143 4PX 0.00698 144 4PY 0.00909 145 4PZ 0.01197 146 11 C 1S 1.10448 147 2S 0.88449 148 2PX 0.19166 149 2PY 0.23532 150 2PZ 0.20379 151 3S 0.74760 152 3PX 0.47101 153 3PY 0.52731 154 3PZ 0.48108 155 4S 0.49751 156 4PX 0.28649 157 4PY 0.16748 158 4PZ 0.32054 159 5D 0 0.00164 160 5D+1 0.00226 161 5D-1 0.00338 162 5D+2 0.00420 163 5D-2 0.00244 164 6D 0 0.00930 165 6D+1 0.01033 166 6D-1 0.02204 167 6D+2 0.01510 168 6D-2 0.02348 169 12 H 1S 0.27377 170 2S 0.51139 171 3S 0.09015 172 4PX 0.00698 173 4PY 0.00909 174 4PZ 0.01197 175 13 C 1S 1.10487 176 2S 0.88431 177 2PX 0.19761 178 2PY 0.23193 179 2PZ 0.17817 180 3S 0.78113 181 3PX 0.45615 182 3PY 0.44925 183 3PZ 0.42302 184 4S 0.12245 185 4PX 0.13194 186 4PY -0.00375 187 4PZ 0.16952 188 5D 0 0.00507 189 5D+1 0.00353 190 5D-1 0.01263 191 5D+2 0.01355 192 5D-2 0.01446 193 6D 0 0.02439 194 6D+1 0.01436 195 6D-1 0.05825 196 6D+2 0.05292 197 6D-2 0.06786 198 14 C 1S 1.10487 199 2S 0.88431 200 2PX 0.19760 201 2PY 0.23193 202 2PZ 0.17817 203 3S 0.78113 204 3PX 0.45615 205 3PY 0.44926 206 3PZ 0.42302 207 4S 0.12244 208 4PX 0.13194 209 4PY -0.00376 210 4PZ 0.16952 211 5D 0 0.00507 212 5D+1 0.00353 213 5D-1 0.01263 214 5D+2 0.01355 215 5D-2 0.01446 216 6D 0 0.02438 217 6D+1 0.01436 218 6D-1 0.05825 219 6D+2 0.05292 220 6D-2 0.06786 221 15 O 1S 1.08455 222 2S 0.90861 223 2PX 0.33593 224 2PY 0.31944 225 2PZ 0.31102 226 3S 1.01527 227 3PX 0.69887 228 3PY 0.66831 229 3PZ 0.65540 230 4S 0.79363 231 4PX 0.55709 232 4PY 0.45977 233 4PZ 0.53661 234 5D 0 0.00051 235 5D+1 0.00012 236 5D-1 0.00082 237 5D+2 0.00118 238 5D-2 0.00104 239 6D 0 0.00327 240 6D+1 0.00157 241 6D-1 0.01050 242 6D+2 0.00748 243 6D-2 0.00928 244 16 O 1S 1.08455 245 2S 0.90861 246 2PX 0.33593 247 2PY 0.31944 248 2PZ 0.31102 249 3S 1.01527 250 3PX 0.69886 251 3PY 0.66831 252 3PZ 0.65540 253 4S 0.79363 254 4PX 0.55708 255 4PY 0.45977 256 4PZ 0.53661 257 5D 0 0.00051 258 5D+1 0.00012 259 5D-1 0.00082 260 5D+2 0.00118 261 5D-2 0.00104 262 6D 0 0.00327 263 6D+1 0.00157 264 6D-1 0.01050 265 6D+2 0.00748 266 6D-2 0.00928 267 17 O 1S 1.08458 268 2S 0.90856 269 2PX 0.34351 270 2PY 0.27231 271 2PZ 0.34578 272 3S 1.00409 273 3PX 0.72547 274 3PY 0.62133 275 3PZ 0.72813 276 4S 0.83651 277 4PX 0.56445 278 4PY 0.35646 279 4PZ 0.56929 280 5D 0 0.00029 281 5D+1 0.00035 282 5D-1 0.00066 283 5D+2 0.00031 284 5D-2 0.00082 285 6D 0 0.00613 286 6D+1 0.00542 287 6D-1 0.00964 288 6D+2 0.00432 289 6D-2 0.01148 290 18 C 1S 1.10444 291 2S 0.88445 292 2PX 0.18913 293 2PY 0.21335 294 2PZ 0.23596 295 3S 0.76475 296 3PX 0.45908 297 3PY 0.50858 298 3PZ 0.52287 299 4S 0.37410 300 4PX 0.24305 301 4PY 0.13829 302 4PZ 0.10811 303 5D 0 0.00367 304 5D+1 0.00327 305 5D-1 0.00610 306 5D+2 0.00250 307 5D-2 0.00276 308 6D 0 0.02096 309 6D+1 0.02376 310 6D-1 0.04114 311 6D+2 0.02040 312 6D-2 0.02122 313 19 C 1S 1.10446 314 2S 0.88447 315 2PX 0.17465 316 2PY 0.23045 317 2PZ 0.23466 318 3S 0.77060 319 3PX 0.41526 320 3PY 0.50998 321 3PZ 0.50938 322 4S 0.43309 323 4PX 0.34724 324 4PY 0.25671 325 4PZ 0.19554 326 5D 0 0.00342 327 5D+1 0.00249 328 5D-1 0.00354 329 5D+2 0.00194 330 5D-2 0.00084 331 6D 0 0.00694 332 6D+1 0.00761 333 6D-1 0.01841 334 6D+2 0.00340 335 6D-2 0.00434 336 20 H 1S 0.27338 337 2S 0.50566 338 3S 0.08390 339 4PX 0.00583 340 4PY 0.01350 341 4PZ 0.00695 342 21 H 1S 0.27338 343 2S 0.50566 344 3S 0.08390 345 4PX 0.00583 346 4PY 0.01350 347 4PZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008346 0.496244 -0.033623 -0.115060 -0.042248 0.005714 2 C 0.496244 4.828859 0.510319 -0.033632 0.427468 0.004469 3 C -0.033623 0.510319 4.828883 0.496241 -0.041020 -0.026100 4 C -0.115060 -0.033632 0.496241 5.008366 0.005307 0.416105 5 H -0.042248 0.427468 -0.041020 0.005307 0.570069 -0.000106 6 H 0.005714 0.004469 -0.026100 0.416105 -0.000106 0.533052 7 H 0.416110 -0.026104 0.004470 0.005714 -0.003518 -0.000167 8 H 0.005307 -0.041018 0.427466 -0.042247 -0.003987 -0.003518 9 C 0.108642 -0.024761 -0.031147 -0.024892 0.001079 0.001858 10 H -0.007512 -0.003369 0.000044 0.001174 0.000844 -0.000095 11 C -0.024887 -0.031136 -0.024781 0.108679 -0.000358 -0.012033 12 H 0.001175 0.000044 -0.003372 -0.007520 -0.000020 0.000305 13 C -0.007948 0.001056 0.000806 0.002850 -0.000033 -0.000045 14 C 0.002849 0.000806 0.001056 -0.007953 0.000019 0.000276 15 O 0.000114 -0.000011 0.000146 -0.000582 0.000000 0.005351 16 O -0.000581 0.000146 -0.000011 0.000114 -0.000003 0.000004 17 O -0.000568 -0.000071 -0.000071 -0.000567 0.000001 0.000311 18 C 0.390410 -0.079629 -0.079632 0.390404 0.005878 -0.031163 19 C -0.029814 -0.001157 -0.001157 -0.029817 -0.000072 0.000299 20 H -0.008071 0.000480 -0.000546 0.006151 -0.000019 -0.000179 21 H 0.006151 -0.000546 0.000480 -0.008071 0.000016 0.002136 7 8 9 10 11 12 1 C 0.416110 0.005307 0.108642 -0.007512 -0.024887 0.001175 2 C -0.026104 -0.041018 -0.024761 -0.003369 -0.031136 0.000044 3 C 0.004470 0.427466 -0.031147 0.000044 -0.024781 -0.003372 4 C 0.005714 -0.042247 -0.024892 0.001174 0.108679 -0.007520 5 H -0.003518 -0.003987 0.001079 0.000844 -0.000358 -0.000020 6 H -0.000167 -0.003518 0.001858 -0.000095 -0.012033 0.000305 7 H 0.533052 -0.000106 -0.012026 0.000305 0.001857 -0.000095 8 H -0.000106 0.570066 -0.000358 -0.000020 0.001079 0.000844 9 C -0.012026 -0.000358 5.349049 0.407382 0.306656 -0.026666 10 H 0.000305 -0.000020 0.407382 0.546210 -0.026667 -0.003617 11 C 0.001857 0.001079 0.306656 -0.026667 5.349052 0.407385 12 H -0.000095 0.000844 -0.026666 -0.003617 0.407385 0.546209 13 C 0.000277 0.000019 0.395987 -0.019997 -0.050183 0.003454 14 C -0.000045 -0.000033 -0.050180 0.003455 0.395960 -0.019995 15 O 0.000004 -0.000003 0.003539 -0.000073 -0.063089 0.001780 16 O 0.005349 0.000000 -0.063089 0.001780 0.003539 -0.000073 17 O 0.000311 0.000001 -0.086006 0.002982 -0.086015 0.002982 18 C -0.031166 0.005878 -0.035984 0.000672 -0.035995 0.000673 19 C 0.000299 -0.000072 -0.005870 -0.000118 -0.005868 -0.000118 20 H 0.002136 0.000016 -0.000074 -0.000026 -0.000201 0.000012 21 H -0.000179 -0.000019 -0.000201 0.000012 -0.000073 -0.000026 13 14 15 16 17 18 1 C -0.007948 0.002849 0.000114 -0.000581 -0.000568 0.390410 2 C 0.001056 0.000806 -0.000011 0.000146 -0.000071 -0.079629 3 C 0.000806 0.001056 0.000146 -0.000011 -0.000071 -0.079632 4 C 0.002850 -0.007953 -0.000582 0.000114 -0.000567 0.390404 5 H -0.000033 0.000019 0.000000 -0.000003 0.000001 0.005878 6 H -0.000045 0.000276 0.005351 0.000004 0.000311 -0.031163 7 H 0.000277 -0.000045 0.000004 0.005349 0.000311 -0.031166 8 H 0.000019 -0.000033 -0.000003 0.000000 0.000001 0.005878 9 C 0.395987 -0.050180 0.003539 -0.063089 -0.086006 -0.035984 10 H -0.019997 0.003455 -0.000073 0.001780 0.002982 0.000672 11 C -0.050183 0.395960 -0.063089 0.003539 -0.086015 -0.035995 12 H 0.003454 -0.019995 0.001780 -0.000073 0.002982 0.000673 13 C 4.075584 -0.012865 -0.000357 0.729621 0.283526 -0.009155 14 C -0.012865 4.075586 0.729611 -0.000357 0.283547 -0.009155 15 O -0.000357 0.729611 7.762676 -0.000014 -0.058021 -0.001440 16 O 0.729621 -0.000357 -0.000014 7.762664 -0.058021 -0.001440 17 O 0.283526 0.283547 -0.058021 -0.058021 8.114141 0.000680 18 C -0.009155 -0.009155 -0.001440 -0.001440 0.000680 4.858095 19 C 0.000130 0.000130 0.000084 0.000084 0.000833 0.613379 20 H 0.001028 -0.000145 0.000006 0.000551 -0.000037 -0.029693 21 H -0.000145 0.001029 0.000551 0.000006 -0.000038 -0.029693 19 20 21 1 C -0.029814 -0.008071 0.006151 2 C -0.001157 0.000480 -0.000546 3 C -0.001157 -0.000546 0.000480 4 C -0.029817 0.006151 -0.008071 5 H -0.000072 -0.000019 0.000016 6 H 0.000299 -0.000179 0.002136 7 H 0.000299 0.002136 -0.000179 8 H -0.000072 0.000016 -0.000019 9 C -0.005870 -0.000074 -0.000201 10 H -0.000118 -0.000026 0.000012 11 C -0.005868 -0.000201 -0.000073 12 H -0.000118 0.000012 -0.000026 13 C 0.000130 0.001028 -0.000145 14 C 0.000130 -0.000145 0.001029 15 O 0.000084 0.000006 0.000551 16 O 0.000084 0.000551 0.000006 17 O 0.000833 -0.000037 -0.000038 18 C 0.613379 -0.029693 -0.029693 19 C 4.770545 0.403854 0.403854 20 H 0.403854 0.546753 -0.032772 21 H 0.403854 -0.032772 0.546749 Mulliken atomic charges: 1 1 C -0.170750 2 C -0.028455 3 C -0.028451 4 C -0.170765 5 H 0.080700 6 H 0.103524 7 H 0.103523 8 H 0.080703 9 C -0.212938 10 H 0.096635 11 C -0.212922 12 H 0.096641 13 C 0.606390 14 C 0.606403 15 O -0.380275 16 O -0.380269 17 O -0.399900 18 C 0.108076 19 C -0.119429 20 H 0.110776 21 H 0.110780 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067227 2 C 0.052245 3 C 0.052252 4 C -0.067241 9 C -0.116303 11 C -0.116281 13 C 0.606390 14 C 0.606403 15 O -0.380275 16 O -0.380269 17 O -0.399900 18 C 0.108076 19 C 0.102127 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1792.9656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9968 Y= -0.0001 Z= -1.2006 Tot= 5.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3259 YY= -80.0554 ZZ= -66.0444 XY= 0.0007 XZ= -1.8780 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8507 YY= -4.5802 ZZ= 9.4309 XY= 0.0007 XZ= -1.8780 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3408 YYY= -0.0001 ZZZ= 5.6631 XYY= 26.7701 XXY= 0.0006 XXZ= -17.6911 XZZ= -6.9699 YZZ= -0.0001 YYZ= 0.1363 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1161.0749 YYYY= -744.3590 ZZZZ= -445.1932 XXXY= 0.0052 XXXZ= -34.6736 YYYX= 0.0031 YYYZ= 0.0009 ZZZX= -16.3366 ZZZY= 0.0023 XXYY= -336.4824 XXZZ= -267.3676 YYZZ= -174.5063 XXYZ= 0.0011 YYXZ= -6.3971 ZZXY= 0.0007 N-N= 7.933447692488D+02 E-N=-3.015151935312D+03 KE= 6.093489360502D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.305984 29.146042 2 O -19.243897 29.144336 3 O -19.243891 29.145246 4 O -10.425956 15.977504 5 O -10.425942 15.978645 6 O -10.329739 15.972538 7 O -10.329709 15.975030 8 O -10.324820 15.970051 9 O -10.324232 15.975294 10 O -10.320210 15.969736 11 O -10.312571 15.968702 12 O -10.312189 15.971679 13 O -10.311975 15.973636 14 O -1.241871 2.444039 15 O -1.173713 2.711008 16 O -1.133346 2.861516 17 O -1.014876 1.425748 18 O -0.924993 1.683541 19 O -0.887406 1.587626 20 O -0.841268 1.537047 21 O -0.784289 2.075740 22 O -0.766021 1.514305 23 O -0.720646 1.759584 24 O -0.673317 1.570533 25 O -0.663132 1.297681 26 O -0.656895 1.223970 27 O -0.618151 1.255841 28 O -0.600110 1.421505 29 O -0.584213 1.997580 30 O -0.557162 1.984276 31 O -0.547481 1.216055 32 O -0.536361 1.918544 33 O -0.520881 1.878694 34 O -0.518409 1.512986 35 O -0.505091 1.453636 36 O -0.499443 1.390651 37 O -0.495287 1.719704 38 O -0.494479 1.392847 39 O -0.486188 2.206397 40 O -0.449190 1.372536 41 O -0.410917 2.354144 42 O -0.392873 2.265317 43 O -0.364202 2.414616 44 O -0.363064 1.296959 45 O -0.343459 1.381528 46 O -0.340677 1.379877 47 V -0.016374 1.409295 48 V -0.008475 1.795022 49 V 0.099508 1.622161 50 V 0.099703 1.590799 51 V 0.113755 0.651680 52 V 0.130867 0.846738 53 V 0.145586 0.639192 54 V 0.151761 1.668161 55 V 0.156194 0.835943 56 V 0.158920 1.371564 57 V 0.164295 0.761987 58 V 0.177492 0.741012 59 V 0.190600 0.878385 60 V 0.207904 0.959879 61 V 0.224833 1.632961 62 V 0.263328 1.366156 63 V 0.265417 1.754864 64 V 0.288522 1.521010 65 V 0.291499 1.211864 66 V 0.301224 1.068347 67 V 0.313056 1.191965 68 V 0.327994 1.337197 69 V 0.349753 1.536452 70 V 0.371352 1.125857 71 V 0.384974 1.754323 72 V 0.385786 1.585195 73 V 0.393020 1.364003 74 V 0.401085 1.147108 75 V 0.431347 1.335303 76 V 0.433338 1.422446 77 V 0.442895 1.584238 78 V 0.443966 1.707145 79 V 0.453971 1.464608 80 V 0.458596 1.539677 81 V 0.469449 1.851030 82 V 0.484064 1.404180 83 V 0.486548 2.045076 84 V 0.518414 1.850389 85 V 0.524403 1.392608 86 V 0.542453 1.662505 87 V 0.546712 1.603885 88 V 0.551086 1.660127 89 V 0.551371 1.582166 90 V 0.560686 1.519884 91 V 0.577679 1.539064 92 V 0.596109 2.010565 93 V 0.600581 1.806797 94 V 0.614000 1.837839 95 V 0.621481 1.935894 96 V 0.629609 1.799865 97 V 0.637121 1.757100 98 V 0.643918 1.656806 99 V 0.645270 1.987161 100 V 0.661200 1.530201 101 V 0.662836 1.766918 102 V 0.669678 1.564874 103 V 0.671421 2.075558 104 V 0.697419 1.785783 105 V 0.698111 1.656683 106 V 0.707444 1.665644 107 V 0.719209 2.318911 108 V 0.725725 1.906075 109 V 0.726251 2.141739 110 V 0.734432 1.580143 111 V 0.749046 1.878234 112 V 0.751964 1.635754 113 V 0.758287 2.459562 114 V 0.802038 2.199819 115 V 0.809881 1.653819 116 V 0.837777 1.795159 117 V 0.846125 1.716798 118 V 0.877625 1.861066 119 V 0.881869 1.753113 120 V 0.889548 1.754400 121 V 0.891028 1.622174 122 V 0.910980 1.694891 123 V 0.919982 1.878212 124 V 0.952138 1.851190 125 V 0.969351 1.843773 126 V 0.970869 1.900363 127 V 0.994279 1.946000 128 V 0.997333 1.786803 129 V 1.014368 2.064000 130 V 1.023504 2.150531 131 V 1.026128 1.958982 132 V 1.042828 1.971177 133 V 1.052830 2.106803 134 V 1.075933 2.215312 135 V 1.076076 1.942753 136 V 1.089346 2.045887 137 V 1.117736 1.909200 138 V 1.119056 2.112127 139 V 1.126607 2.335185 140 V 1.148210 1.927370 141 V 1.161697 1.950207 142 V 1.162548 2.152572 143 V 1.184585 2.070933 144 V 1.201766 2.025076 145 V 1.218546 2.262381 146 V 1.244569 2.082313 147 V 1.254659 2.060063 148 V 1.261898 2.467843 149 V 1.262983 2.071385 150 V 1.270727 2.313403 151 V 1.287477 2.204763 152 V 1.321780 2.448288 153 V 1.336041 2.169669 154 V 1.339228 2.329423 155 V 1.340098 2.475166 156 V 1.360446 2.323160 157 V 1.365491 2.607623 158 V 1.377263 2.470860 159 V 1.406071 2.484039 160 V 1.408478 2.494743 161 V 1.421861 2.405908 162 V 1.441756 2.223131 163 V 1.443142 2.820439 164 V 1.447942 2.721214 165 V 1.463378 2.370182 166 V 1.472698 2.505595 167 V 1.487967 2.493276 168 V 1.497871 2.535604 169 V 1.508265 2.893736 170 V 1.540082 2.659266 171 V 1.543968 2.672662 172 V 1.547042 2.518818 173 V 1.574362 2.522719 174 V 1.583749 3.068466 175 V 1.596145 2.803575 176 V 1.653052 2.705680 177 V 1.675328 3.143777 178 V 1.678897 2.710089 179 V 1.702348 3.375376 180 V 1.740847 3.362076 181 V 1.755793 3.388212 182 V 1.783758 3.030982 183 V 1.784589 2.493015 184 V 1.817739 3.137749 185 V 1.829921 3.637715 186 V 1.835763 2.770797 187 V 1.923611 2.995621 188 V 1.934374 3.049245 189 V 1.945527 2.874097 190 V 1.965605 2.804905 191 V 1.970245 2.998558 192 V 2.008545 3.045229 193 V 2.048741 3.462322 194 V 2.083320 2.825026 195 V 2.094638 3.017390 196 V 2.129213 3.163852 197 V 2.133825 3.467567 198 V 2.166283 3.108306 199 V 2.186938 3.444345 200 V 2.196724 4.410303 201 V 2.200700 3.720606 202 V 2.226472 3.299174 203 V 2.259356 3.213448 204 V 2.317424 3.255474 205 V 2.347287 3.428800 206 V 2.379001 4.090960 207 V 2.384680 4.123732 208 V 2.397337 3.633608 209 V 2.428007 3.894029 210 V 2.435069 3.910306 211 V 2.492926 3.800455 212 V 2.510354 3.748410 213 V 2.518678 3.833085 214 V 2.527666 3.583739 215 V 2.546926 3.846872 216 V 2.579987 4.236290 217 V 2.590414 3.974341 218 V 2.628825 4.231962 219 V 2.659532 4.401785 220 V 2.706855 4.479839 221 V 2.721331 4.581676 222 V 2.752211 4.129330 223 V 2.755918 5.732392 224 V 2.790836 4.510806 225 V 2.810978 5.022782 226 V 2.813992 4.639181 227 V 2.833089 4.546758 228 V 2.861647 5.009717 229 V 2.894435 5.597767 230 V 2.909921 5.854170 231 V 2.926626 4.812669 232 V 2.932776 5.884934 233 V 2.964449 5.770197 234 V 3.004699 5.466299 235 V 3.007671 5.758274 236 V 3.014383 5.550393 237 V 3.048278 5.335164 238 V 3.100114 5.231516 239 V 3.103023 5.501227 240 V 3.131853 5.850948 241 V 3.165873 5.721967 242 V 3.172153 5.842019 243 V 3.212683 5.358557 244 V 3.248522 5.162202 245 V 3.263165 5.193792 246 V 3.263401 5.270984 247 V 3.294919 5.365874 248 V 3.322796 5.551834 249 V 3.330468 5.786577 250 V 3.331466 5.302638 251 V 3.394303 5.178894 252 V 3.399454 5.728682 253 V 3.412960 5.404749 254 V 3.428195 5.346942 255 V 3.443521 5.575768 256 V 3.460573 5.972407 257 V 3.491110 5.843940 258 V 3.491367 6.041774 259 V 3.503011 5.844150 260 V 3.510650 5.828641 261 V 3.521883 5.797706 262 V 3.556396 5.849376 263 V 3.564683 5.553299 264 V 3.584791 5.999314 265 V 3.601019 5.961706 266 V 3.609467 6.294996 267 V 3.616079 5.531985 268 V 3.640389 5.948048 269 V 3.644998 6.247444 270 V 3.648368 5.512576 271 V 3.657323 6.066380 272 V 3.661461 6.127422 273 V 3.671056 5.843063 274 V 3.684621 5.759457 275 V 3.701943 5.494459 276 V 3.720360 6.337209 277 V 3.724599 6.059470 278 V 3.752197 5.867701 279 V 3.765021 5.890288 280 V 3.765184 5.598143 281 V 3.787788 6.352602 282 V 3.792596 5.829740 283 V 3.801827 5.781273 284 V 3.818448 6.225614 285 V 3.841378 6.103342 286 V 3.853530 5.989684 287 V 3.859540 6.859364 288 V 3.890902 6.027080 289 V 3.900277 6.012923 290 V 3.917035 5.936370 291 V 3.937926 6.112126 292 V 3.958238 5.862249 293 V 4.014682 5.794837 294 V 4.029212 6.103544 295 V 4.044437 5.997225 296 V 4.096298 5.872183 297 V 4.149879 6.163932 298 V 4.192645 6.454729 299 V 4.202103 6.166831 300 V 4.252761 6.235001 301 V 4.275143 6.412711 302 V 4.323432 6.598231 303 V 4.426383 7.038301 304 V 4.483153 7.298584 305 V 4.611244 6.937737 306 V 4.699534 7.186146 307 V 4.737651 7.465760 308 V 4.887815 7.612931 309 V 5.013823 9.483116 310 V 5.044498 10.009117 311 V 5.070208 11.665952 312 V 5.104713 11.438909 313 V 5.152756 8.184618 314 V 5.218544 11.626600 315 V 5.296368 11.792132 316 V 5.501161 11.922931 317 V 5.879332 12.026117 318 V 6.153041 12.367644 319 V 6.275484 12.452203 320 V 6.864948 10.188071 321 V 6.890392 10.206574 322 V 6.947581 10.261078 323 V 6.961484 10.307590 324 V 6.997115 10.346098 325 V 7.086308 10.472178 326 V 7.111923 10.445055 327 V 7.196049 10.509048 328 V 7.218238 10.528012 329 V 7.237764 10.596012 330 V 7.252258 10.594352 331 V 7.270120 10.636406 332 V 7.357388 10.657444 333 V 7.566400 11.007101 334 V 7.578364 10.924837 335 V 23.847752 60.291849 336 V 23.960344 60.300901 337 V 24.017576 60.362304 338 V 24.079348 60.373172 339 V 24.130226 60.369352 340 V 24.175827 60.408529 341 V 24.179131 60.386205 342 V 24.219056 60.442986 343 V 24.282261 60.465397 344 V 24.322876 60.463278 345 V 50.089002 123.701391 346 V 50.153437 123.667327 347 V 50.190117 123.668570 Total kinetic energy from orbitals= 6.093489360502D+02 1\1\GINC-CX1-5-12-3\FTS\RwB97XD\6-311G(2d,p)\C10H8O3\TAM10\23-Sep-2016 \0\\# opt=(ts,calcfc) wb97xd/6-311G(2d,p) geom=allcheck guess=read pop =full gfprint\\Title Card Required\\0,1\C,-1.4034576554,-1.151290986,0 .2731617593\C,-2.4584738813,-0.6951870908,-0.5259492515\C,-2.458413882 5,0.6952233124,-0.5259841848\C,-1.4033233929,1.1512731645,0.2730769729 \H,-3.0883695036,-1.3220477357,-1.1415248832\H,-1.2186237097,2.1809716 212,0.5459126138\H,-1.2187847971,-2.1809947812,0.5459900015\H,-3.08825 57993,1.3221090701,-1.1415892653\C,0.2139646707,-0.6967290526,-1.14052 20478\H,-0.1412917989,-1.3447776051,-1.9241802373\C,0.2139262489,0.696 7510501,-1.1404605751\H,-0.1412596006,1.3448193423,-1.9241379007\C,1.3 699910961,-1.1282059379,-0.3241386123\C,1.3699784355,1.1281957604,-0.3 240625213\O,1.7714930174,2.2210277401,-0.0820385919\O,1.7715384296,-2. 2210361814,-0.0821624788\O,1.9807094333,-0.0000065042,0.1949694845\C,- 0.9800038669,-0.0000119006,1.0841359376\C,-0.3795484665,0.0000019442,2 .2668648398\H,-0.1271240336,-0.927559342,2.7660404629\H,-0.1270199431, 0.9275741122,2.7659674778\\Version=EM64L-G09RevC.01\State=1-A\HF=-611. 4240752\RMSD=5.957e-09\RMSF=2.403e-05\Dipole=-1.9739408,0.0000479,-0.4 375421\Quadrupole=-3.5536976,-3.4052417,6.9589393,0.0004447,1.5830336, -0.0005742\PG=C01 [X(C10H8O3)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 2 hours 21 minutes 12.1 seconds. File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 23 22:52:20 2016.